NAKAI Hiromi 中井浩巳

Researcher Number	00243056
Other IDs	https://orcid.org/0000-0001-5646-2931
Affiliation (Current)	2025: 早稲田大学, 理工学術院, 教授
Affiliation (based on the past Project Information) *help	2014 – 2024: 早稲田大学, 理工学術院, 教授 2004 – 2012: 早稲田大学, 理工学術院, 教授 1998 – 2003: 早稲田大学, 理工学部, 助教授 1996 – 1997: 早稲田大学, 理工学部, 講師 1995: Graduate School of Engineering, Kyoto University Assistant, 工学研究科, 助手 1992 – 1994: Kyoto University, Engineering, Instructor, 工学部, 助手
Review Section/Research Field	Principal Investigator Physical chemistry / Physical chemistry / Science and Engineering / Physical chemistry / Broad Section E Except Principal Investigator Physical chemistry / Broad Section E / Engineering / Science and Engineering / Organic chemistry / 工業物理化学・複合材料
Keywords	Principal Investigator 理論的研究 / 触媒作用 / 分子軌道法 / 量子化学 / 量子化学計算 / NOMO法 / 非経験的分子軌道法 / 銀触媒 / 励起状態 / 分割統治型密度汎関数強束縛法 … More / 核・電子軌道理論 / エネルギー密度解析 / AIMD法 / 固体表面 / PBC計算 / EDA法 / ソラレン化合物 / 衝突断面積 / メチル基内部回転 / STM / 電子移動 / C-Cカップリング / 分子性酸化物[V_4O_<12>]^<4-> / Cu / メタノール合成 / Dipped Adcluster Model(DAM) / 理論触媒設計 / スーパーオキソ種 / エポキシ化反応 / スピン軌道相互作用 / 無限次ダグラス・クロール法 / 交換相関汎関数 / 2成分相対論法 / 密度行列 / 半数値積分 / 局所混成汎関数 / 密度汎関数理論 / 2成分相対論 / 相対論的量子化学 / GPUアクセラレータ / 励起状態ダイナミクス / 光活性イエロータンパク質（PYP） / バクテリオロドプシン（BR） / 量子的分子動力学（QMD）法 / 非断熱遷移 / 励起状態 / 光活性イエロータンパク質 / FoF1-ATP合成酵素 / バクテリオロドプシン / 遍在プロトン / 量子的分子動力学法 / 光受容タンパク質 / 熱・統計力学 / 酸・塩基反応 / 生体分子 / 化学工学 / 溶液 / 電気化学 / 気液平衡 / 遷移金属錯体 / CO2化学吸収法 / Henry定数 / 溶媒効果 / 熱力学量 / Phtochemical Reaction / Frozen Orbital Analysis / Scanning Tunneling Microscope / Catalytic Activity / Theoreitcal Study / Excited Dynamics / Surface Adsorbate / Solid Surface / 光刺激脱離 / 吸着構造 / 多工子吸収過程 / 光分解反応 / 走査型トンネル顕微鏡(STM) / 表面励起ダイナミックス / Frozen-Orbital-Analysis / 一般則 / 光化学反応 / 縮退軌道間励起 / 励起ダイナミックス / 表面吸着 / プロトン移動 / カチオン束縛エネルギー / プロトン親和力 / 自由エネルギー / プロトン束縛エネルギー / 量子分子動力学法 / ユビキタス水素 / アミン吸収反応 / CO2分離・回収法 / 表面電解質膜 / Liイオン電池 / DC-DFTB-MDシミュレーション / 非平衡状態 / 非定常状態 / 電子・核軌道理論 / RT-TDDFT法 / 電子状態理論計算 / 量子ダイナミックス / 高精度化 / 高速化 / 量子効果 / 凍結軌道解析 / 局所応答分散力法 / 分割統治電子相関法 / 非経験的分子動力学法 / 電子軌道理論 / 核 / 電子核波動関数 / 原子核波動関数 / TRF-Hamiltonian / 回転運動 / 並進運動 / ボルン・オッペンハイマー近似 / 非断熱理論 / 原子核波動数 / TDDFT計算 / 局在化軌道 / 電子間反発積分 / 元素基底 / wPBEh汎関数 / 周期境界条件計算 / アルゴリズム / Divide-and-Conquer法 / 分子積分 / Linear-Scaling法 / 二酸化チタン / アンチモンポルフィリン錯体 / モデリング / AIMDシミュレーション / Born-Oppenheimer近似 / NO+MO理論 / ab initio MO-MD法 / イオン核生成 / ab initio MDシミュレーション / 分子衝突 / 8-MOP / DNA光付加反応 / プロトントンネリング / 振動励起状態 / ab initio NO+MO法 / 酢酸合成 / Ru(II)-Sn(II)二核錯体触媒 / ZnO固体触媒 / クラスターモデル / ヘテロバイメタリッククラスター / π^-σ^超共役 / アンモニアクラスターイオン / 励起分子 / Non-BO理論 / 還元剤 / 無電解鍍金 / 電極反応 / 電極表面 / フォーメート中間体 / ZnO触媒 / 活性酸素種 / ホルムアルデヒド合成反応 / 面依存性 / SAC-CI法 / ペルオキソ種 / Dipped Adcluster Model / エチレン / 分極率 / TDHF法 / SERS … More Except Principal Investigator SAC / Dipped Adcluster Model / SAC-CI法 / 孤立分子 / 分子動力学計算 / Quantum Chemistry / 量子化学 / 触媒反応 / 電気化学機能 / 遷移金属移動 / 酸素二量体 / 酸素ラジカル / 酸素レドックス / 静電相互作用、アルカリイオン / 静電相互作用 / 電極電位 / デバイ・ヒュッケル理論 / 液相マーデルングポテンシャル / 電気化学反応 / 蓄電池 / 孤立軌道 / ドライルーム / 電解質 / 常温溶解塩 / 高電圧 / 水溶液 / リチウムイオン電池 / 誘電率 / 層状化合物 / キャパシタ / 格子欠陥 / 軟X線分光 / 電気化学 / 孤立電子軌道 / ハイドレートメルト / 水 / 第1原理計算 / 界面 / 電解液 / 酸化還元 / 電極 / 電池 / 5 coordinate phosphorane / 6 coordinate carbon species / 5 coordinate carbon species / 4 coordinate phosphoranide / 6 coordinate perphosphoranide / hypervalent compound / ホスホラニドアニオン / 6配位リン化学種 / チオキサンテンアレン / 6配位炭素種 / 超原子価 / 5配位リン化合物 / 6配位炭素化合物 / 5配位炭素化合物 / 4配位リンアニオン / 6配位リンアニオン / 超原子価化合物 / Time-Resolved Spectroscopy / Structural Dynamics / Photoinduced Molecular Structure / ピコ秒時間分解紫外可視吸収 / ピコ秒時間分解ラマン分光 / 光励起分子ダイナミックス / 光誘起分子 / ピコ秒時間分解分光 / 分子構造 / 時間分解分光 / ダイナミックス / 光励起分子 / Acceleration / Vectorization / Porphirin / Excited state / Photosynthesis / SAC-Cl method / プログラム / 高速化 / ベクトル化 / ポルフィリン / 励起状態 / 光合成 / Catalytic Reaction / STM / SERS / Photostimulated Desorption / SAC-CI Method / Surface Photochemistry / surface photochemistry / 非断熱遷移 / 光触媒反応 / 表面光化学反応 / 光分解反応 / SAC-Cl法 / STM(走査型トンネル顕微鏡) / SERS(表面増強ラマン散乱) / 光刺激脱離 / Dipped Adcluster Model(DAM) / 表面光化学 / SAC - CI method / Molcular orbital / Metal surface / Metal cluster / Metal oxide / Catalytic reaction / 解離吸着 / 光反応 / 固体表面 / 触媒作用 / 分子軌道法 / 金属表面 / 金属クラスター / 金属酸化物 Less

Innovative energy storage materials based on the peculiar functions realized by isolated molecules/orbitals.
- Principal Investigator
  
  山田淳夫
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section E
- Research Institution
  The University of Tokyo
Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics SimulationsPrincipal Investigator
- Principal Investigator
  
  Nakai Hiromi
- Project Period (FY)
  2018 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section E
- Research Institution
  Waseda University
相対論的２成分法に対する新しいハイブリッド密度汎関数の開発Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
Development of accurate quantumchemical computation method for condensed-phase therodynamic properiesPrincipal Investigator
- Principal Investigator
  
  NAKAI Hiromi
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
Development of advanced energy storage system based on overall strategies on new materials and new interface
- Principal Investigator
  
  YAMADA Atsuo
- Project Period (FY)
  2015 – 2019
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Science and Engineering
  Engineering
- Research Institution
  The University of Tokyo
Theoretical Study on Function and Dynamics of Ubiquitous HydrogenPrincipal Investigator
- Principal Investigator
  
  Nakai Hiromi
- Project Period (FY)
  2014 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium ProcessesPrincipal Investigator
- Principal Investigator
  
  NAKAI Hiromi
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
Development of accelerated quantum dynamics theoryPrincipal Investigator
- Principal Investigator
  
  NAKAI Hiromi
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University
Innovation of 6 Coordinate Hypervalent Compounds Bearing Carbon and Phosphorus as Central Atoms
- Principal Investigator
  
  AKIBA Kin-ya
- Project Period (FY)
  2005 – 2006
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Organic chemistry
- Research Institution
  Waseda University
電子および原子核波動関数の同時決定法の開発とその応用Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  2004 – 2006
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
表面励起プロセスの電子的メカニズムに関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  2002
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University
量子化学計算におけるLinear-Scaling法の開発とその応用Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  2002 – 2004
- Research Category
  
  Grant-in-Aid for Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
励起分子と固体触媒の構造・振動状態・反応性に関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University
電極表面のSTM観察とナノオーダー加工に関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Research Institution
  Waseda University
励起分子の構造・振動状況・反応性に対する新しい理論的取り扱いPrincipal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University
ヘテロバイメタリッククラスターの触媒作用に関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1999 – 2000
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
固体表面場における触媒反応の電子的メカニズムに関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Waseda University
Time-Resolved Spectroscopy of Photoinduced Molecular Stractural Dynamics
- Principal Investigator
  
  TAKAHASHI Hiroaki
- Project Period (FY)
  1997 – 1999
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
固体表面場における触媒反応の電子的メカニズムに関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Waseda University
Theoretical Study on the Excited Dynamics of Solid Surfaces and Surface AdsorbatesPrincipal Investigator
- Principal Investigator
  
  NAKAI Hiromi
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
固体表面場における触媒反応の電子的メカニズムに関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
Development of the large scale computational program system based on the SAC-CI method
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1995 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  KYOTO UNIVERSITY
銀触媒によるエチレンの部分酸化反応の電子的メカニズムに関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1994
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
表面増強ラマン散乱(SERS)の電子的発現機構に関する理論的研究Principal Investigator
- Principal Investigator
  
  中井浩巳
- Project Period (FY)
  1993
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Theoretical study on the fundamental electronic process of the surface photochemistry
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1993 – 1995
- Research Category
  
  Grant-in-Aid for General Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  KYOTO UNIVERSITY
Theoretical studies on the catalytic activities of metal and metal oxide surfaces and metal clusters
- Principal Investigator
  
  NAKATUJI Hiroshi
- Project Period (FY)
  1991 – 1992
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  工業物理化学・複合材料
- Research Institution
  KYOTO UNIVERSITY

[Book] 手で解く量子化学 I2022
- Author(s)
  中井　浩巳
- Total Pages
  224
- Publisher
  丸善出版
- ISBN
  9784621307335
- Data Source
  KAKENHI-PROJECT-18H05264
[Book] マテリアルズ・インフォマティクスのためのデータ作成とその解析、応用事例第９章合成経路，反応条件，プロセス設計への応用事例；第４節機械学習と電子状態情報を用いた反応予測2021
- Author(s)
  藤波美起登, 中井浩巳
- Total Pages
  500
- Publisher
  技術情報協会
- Data Source
  KAKENHI-PROJECT-18H05264
[Book] インフォマティクスによる反応の設計と予測－コンピュータを用いた化学反応の予言を目指して2016
- Author(s)
  藤波美起登, 清野淳司, 中井浩巳
- Total Pages
  2
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-26248009
[Book] インフォマティクスによる反応の設計と予測－コンピュータを用いた化学反応の予言を目指して2016
- Author(s)
  藤波美起登, 清野淳司, 中井浩巳
- Total Pages
  2
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-15K13629
[Book] 大規模量子化学計算が拓く化学イノベーション2015
- Author(s)
  中井浩巳
- Total Pages
  3
- Publisher
  朝日新聞出版
- Data Source
  KAKENHI-PROJECT-26248009
[Book] The DV-Xα Molecular-Orbital Calculation Method2015
- Author(s)
  M. Morinaga, H. Yukawa, H. Nakai
- Total Pages
  30
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-26248009
[Book] 早稲田理工PLUS20152015
- Author(s)
  中井浩巳
- Total Pages
  3
- Publisher
  朝日新聞出版
- Data Source
  KAKENHI-PROJECT-15K13629
[Book] 電気学会論文誌A(基礎・材料・共通部門誌)2015
- Author(s)
  西川聖也, 殿井將史, 吉川武司, 平井直志, 中井浩巳, 大木義路
- Total Pages
  6
- Publisher
  IEEJ Transactions on Fundamentals and Materials
- Data Source
  KAKENHI-PROJECT-15K13629
[Book] 分割統治型密度汎関数強束縛分子動力学 (DC-DFTB-MD) 法の最近の展開 (Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations (DC-DFTB-MD))2015
- Author(s)
  西村好史, 海寳丈彰, 中井浩巳
- Total Pages
  4
- Publisher
  J. Comput. Chem. Jpn.,
- Data Source
  KAKENHI-PROJECT-26248009
[Book] 錯体化学会選書１０「金属錯体の量子•計算化学」2014
- Author(s)
  中井浩巳
- Total Pages
  4
- Publisher
  共立出版
- Data Source
  KAKENHI-PROJECT-26248009
[Book] 化学原理の発見 : 縮重系励起の対称則, J. Comput. Chem. Jpn., 11(1)2012
- Author(s)
  H. Nakai
- Data Source
  KAKENHI-PROJECT-22655008
[Book] Description of core ionized and excited states by density functional theory and time-dependent density functional theory, 'Quantum Systems in Chemistry and Physics : Progress in Methods and Applications' Progress in Theoretical Chemistry and Physics, B 26, K. Nishikawa, J. Maruani, E. J. Brandas, G. Delgado-Barrio, P. Piecuch, (Eds.)2012
- Author(s)
  Y. Imamura, H. Nakai
- Data Source
  KAKENHI-PROJECT-22655008
[Book] 巨大分子系の量子化学法,CSJカレントレビュー・シリーズ第8巻「巨大分子系の計算化学-超大型計算機時代の理論化学の新展開」2012
- Author(s)
  中井浩巳
- Data Source
  KAKENHI-PROJECT-22655008
[Book] 理論化学における理論の革新,化学のブレークスルー2011
- Author(s)
  中井浩巳
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22655008
[Book] 炭素原子の電子配置,「炭素学」, 田中一義, 東原秀和, 篠原久典編2011
- Author(s)
  中井浩巳
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22655008
[Book] 炭素学2011
- Author(s)
  中井浩巳, 他52名分担執筆(田中一義、東原秀和、篠原久典編)
- Total Pages
  19
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22655008
[Book] ナノ科学のための分割統治量子化学計算法,ナノ学会会報「次世代スパコン特集」, 9(2)2011
- Author(s)
  小林正人, 中井浩巳
- Data Source
  KAKENHI-PROJECT-22655008
[Book] 化学のブレークスルー2011
- Author(s)
  中井浩巳、分担執筆(化学同人編集部編)
- Total Pages
  4
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22655008
[Book] Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications2010
- Author(s)
  M.Kobayashi, H.Nakai(分担執筆)
- Publisher
  Springer(in press)
- Data Source
  KAKENHI-PROJECT-18066016
[Book] 別冊化学「化学のブレークスルー【理論化学編】」2010
- Author(s)
  中井浩巳(分担執筆)
- Total Pages
  7
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-18066016
[Book] 'Advances in the Theory of Atomic and Molecular Systems : Conceptual and Computational Advances in Quantum Chemistry' Propress in Theoretical Chemistry and Physics2009
- Author(s)
  H.Nakai(分担執筆)
- Total Pages
  33
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-18066016
[Book] 化学の領域を広げる巨大分子の電子状態計算 (化学, 64 (1),38?42)2009
- Author(s)
  小林正人,中井浩巳
- Data Source
  KAKENHI-PROJECT-18066016
[Book] メソ物質設計のための線形スケーリング量子化学計算 (化学と工業,61 (10), 961)2008
- Author(s)
  中井浩巳
- Data Source
  KAKENHI-PROJECT-18066016
[Book] New expression of the chemical bond in hydrides using atomization energies (Adv. Quant. Chem., 54, 145-160)2008
- Author(s)
  Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
- Data Source
  KAKENHI-PROJECT-18066016
[Book] エネルギー密度解析による表面モデルの検証および触媒作用の解明 (触媒, 50 (7),601?607)2008
- Author(s)
  中井浩巳, 菊池那明, 今村穣
- Data Source
  KAKENHI-PROJECT-18066016
[Book] Nuclear orbital plus molecular orbital (NOMO) theory : Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation (Int. J. Quant. Chem. 107, 2849?2869)2007
- Author(s)
  H. Nakai
- Data Source
  KAKENHI-PROJECT-18066016
[Book] How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculation : the case of divide-and-conquer method, Phys. Chem. Chem. Phys.
- Author(s)
  M. Kobayashi, H. Nakai
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023
- Author(s)
  H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, Y. Nishimura
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 3 Pages: 589-618
- DOI
  10.1021/acs.jpca.2c06965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04998, KAKENHI-PROJECT-21K05002, KAKENHI-PUBLICLY-21H05544, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H04241
[Journal Article] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 5 Pages: 054106-054106
- DOI
  10.1063/5.0132573
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K12064, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics2023
- Author(s)
  Hiroki Uratani and Hiromi Nakai
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 14 Issue: 9 Pages: 2292-2300
- DOI
  10.1021/acs.jpclett.2c03808
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K14591, KAKENHI-PUBLICLY-21H05407, KAKENHI-PROJECT-18H05264
[Journal Article] Effect of Li+ Addition during Initial Stage of Electrodeposition Process on Nucleation and Growth of Zn2022
- Author(s)
 Onabuta Yusuke、Kunimoto Masahiro、Wang Songyi、Fukunaka Yasuhiro、Nakai Hiromi、Homma Takayuki
- Journal Title
 
 Journal of The Electrochemical Society
 
 Volume: 169 Issue: 9 Pages: 092504-092504
- DOI
 10.1149/1945-7111/ac8c03
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20J23239
[Journal Article] Multiscale Simulation of Irregular Shape Evolution during the Initial Stage of Zn Electrodeposition on a Negative Electrode Surface2022
- Author(s)
  Onabuta Yusuke、Kunimoto Masahiro、Wang Songyi、Fukunaka Yasuhiro、Nakai Hiromi、Homma Takayuki
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 126 Issue: 11 Pages: 5224-5232
- DOI
  10.1021/acs.jpcc.1c09569
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20J23239, KAKENHI-PROJECT-23K21041
[Journal Article] Analysis of the behavior of Zn atoms with a Pb additive on the surface during Zn electrodeposition2022
- Author(s)
  Onabuta Yusuke、Kunimoto Masahiro、Ono Fumimasa、Fukunaka Yasuhiro、Nakai Hiromi、Zangari Giovanni、Homma Takayuki
- Journal Title
  
  Electrochemistry Communications
  
  Volume: 138 Pages: 107291-107291
- DOI
  10.1016/j.elecom.2022.107291
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-23K21041, KAKENHI-PROJECT-20J23239
[Journal Article] Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex2022
- Author(s)
  Takashima Chinami、Kurita Hisaki、Takano Hideaki、Ikabata Yasuhiro、Shibata Takanori、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 42 Pages: 7627-7638
- DOI
  10.1021/acs.jpca.2c04747
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05002, KAKENHI-PROJECT-18H05264
[Journal Article] Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver2022
- Author(s)
  Yoshikawa Takeshi、Takanashi Tomoya、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 18 Issue: 9 Pages: 5360-5373
- DOI
  10.1021/acs.jctc.2c00602
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Hybrid in Silico Drug Discovery Study toward the Development of Oral Antivirals for COVID-192022
- Author(s)
 U. Koshimizu, J. Ono, Y. Fukunishi, H. Nakai
- Journal Title
 
 J. Comput. Chem. Jpn.
 
 Volume: 21 Issue: 2 Pages: 48-51
- DOI
 10.2477/jccj.2022-0029
- ISSN
 1347-1767, 1347-3824
- Language
 Japanese
- Peer Reviewed / Open Access
- Data Source
 KAKENHI-PROJECT-21K04993, KAKENHI-PROJECT-18H05264, KAKENHI-PUBLICLY-22H04749
[Journal Article] Hydroxide Ion Mechanism for Long‐Range Proton Pumping in the Third Proton Transfer of Bacteriorhodopsin2022
- Author(s)
  Ono Junichi、Okada Chika、Nakai Hiromi
- Journal Title
  
  ChemPhysChem
  
  Volume: 23 Issue: 22
- DOI
  10.1002/cphc.202200109
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PUBLICLY-22H04749
[Journal Article] Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations2022
- Author(s)
  Ono Junichi、Koshimizu Uika、Fukunishi Yoshifumi、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 794 Pages: 139489-139489
- DOI
  10.1016/j.cplett.2022.139489
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05447, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21K04993
[Journal Article] Robust design of D-π-A model compounds using digital structures for organic DSSC applications2021
- Author(s)
  Wang Feng、Langford Steven、Nakai Hiromi
- Journal Title
  
  Journal of Molecular Graphics and Modelling
  
  Volume: 102 Pages: 107798-107798
- DOI
  10.1016/j.jmgm.2020.107798
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Effects of A-site composition of perovskite (Sr1?xBaxZrO3) oxides on H atom adsorption, migration, and reaction2021
- Author(s)
  Tanaka Yuta、Murakami Kota、Doi Sae、Ito Kazuharu、Saegusa Koki、Mizutani Yuta、Hayashi Sasuga、Higo Takuma、Tsuneki Hideaki、Nakai Hiromi、Sekine Yasushi
- Journal Title
  
  RSC Advances
  
  Volume: 11 Issue: 13 Pages: 7621-7626
- DOI
  10.1039/d1ra00180a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01344, KAKENHI-PROJECT-18H05264
[Journal Article] Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian2021
- Author(s)
  Hiroki Uratani and Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 12 Pages: 7384-7396
- DOI
  10.1021/acs.jctc.1c00950
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21H05407, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21K14591
[Journal Article] Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface2021
- Author(s)
  Murakami Kota、Mizutani Yuta、Sampei Hiroshi、Ishikawa Atsushi、Tanaka Yuta、Hayashi Sasuga、Doi Sae、Higo Takuma、Tsuneki Hideaki、Nakai Hiromi、Sekine Yasushi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 23 Issue: 8 Pages: 4509-4516
- DOI
  10.1039/d0cp05752e
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01344, KAKENHI-PROJECT-18H05264
[Journal Article] Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density2021
- Author(s)
  Maier Toni M.、Ikabata Yasuhiro、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 154 Issue: 21 Pages: 214101-214101
- DOI
  10.1063/5.0047628
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21K05002
[Journal Article] An Element‐Substituted Cyclobutadiene Exhibiting High‐Energy Blue Phosphorescence2021
- Author(s)
  Shoji Yoshiaki、Ikabata Yasuhiro、Ryzhii Ivan、Ayub Rabia、El Bakouri Ouissam、Sato Taiga、Wang Qi、Miura Tomoaki、Karunathilaka Buddhika S. B.、Tsuchiya Youichi、Adachi Chihaya、Ottosson Henrik、Nakai Hiromi、Ikoma Tadaaki、Fukushima Takanori
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 60 Issue: 40 Pages: 21817-21823
- DOI
  10.1002/anie.202106490
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05869, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H02722, KAKENHI-PROJECT-19K05399, KAKENHI-ORGANIZER-20H05862
[Journal Article] An Air‐ and Water‐Stable B4N4‐Heteropentalene Serving as a Host Material for a Phosphorescent OLED2021
- Author(s)
  Kashida Junki、Shoji Yoshiaki、Ikabata Yasuhiro、Taka Hideo、Sakai Hayato、Hasobe Taku、Nakai Hiromi、Fukushima Takanori
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 60 Issue: 44 Pages: 23812-23818
- DOI
  10.1002/anie.202110050
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K19063, KAKENHI-PLANNED-20H05869, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H02722, KAKENHI-PROJECT-20J22568, KAKENHI-ORGANIZER-20H05862
[Journal Article] Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study2021
- Author(s)
 Sakti Aditya Wibawa、Chou Chien-Pin、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
 
 Chemistry Letters
 
 Volume: 50 Issue: 4 Pages: 568-571
- DOI
 10.1246/cl.200895
- NAID
 130008025832
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-18H05264
[Journal Article] Quantum Chemical Calculations for up to One Hundred Million Atoms Using D<scp>cdftbmd</scp> Code on Supercomputer Fugaku2021
- Author(s)
 Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
 
 Chemistry Letters
 
 Volume: 50 Issue: 8 Pages: 1546-1550
- DOI
 10.1246/cl.210263
- NAID
 130008072821
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-18H05264
[Journal Article] Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding2021
- Author(s)
  Hiroki Uratani, Takeshi Yoshikawa, and Hiromi Nakai
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 3 Pages: 1290-1300
- DOI
  10.1021/acs.jctc.0c01155
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20K05436
[Journal Article] Tetraaryldiborane(4) Can Emit Dual Fluorescence Responding to the Structural Change around the B-B Bond2021
- Author(s)
  Shoji Yoshiaki、Tanaka Naoki、Ikabata Yasuhiro、Sakai Hayato、Hasobe Taku、Koch Norbert、Nakai Hiromi、Fukushima Takanori
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 61 Issue: 1 Pages: 202113549-202113549
- DOI
  10.1002/anie.202113549
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05869, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H02722, KAKENHI-ORGANIZER-20H05862
[Journal Article] Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models2021
- Author(s)
  Nakai Hiromi、Takemura Toshiaki、Ono Junichi、Nishimura Yoshifumi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 125 Issue: 39 Pages: 10947-10963
- DOI
  10.1021/acs.jpcb.1c06231
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05447, KAKENHI-PROJECT-18H05264
[Journal Article] Direct Near Infrared Light?Activatable Phthalocyanine Catalysts2021
- Author(s)
  Katsurayama Yoshino、Ikabata Yasuhiro、Maeda Hajime、Segi Masahito、Nakai Hiromi、Furuyama Taniyuki
- Journal Title
  
  Chemistry ? A European Journal
  
  Volume: 28(2) Issue: 2
- DOI
  10.1002/chem.202103223
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations2021
- Author(s)
  Takashima Chinami、Seino Junji、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 777 Pages: 138691-138691
- DOI
  10.1016/j.cplett.2021.138691
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21K04998
[Journal Article] Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method2020
- Author(s)
  Yoshikawa Takeshi、Yoshihara Jyunya、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 2 Pages: 024102-024102
- DOI
  10.1063/1.5124909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications2020
- Author(s)
  Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Issue: 16 Pages: 1538-1548
- DOI
  10.1002/jcc.26197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites2020
- Author(s)
  Hiroki Uratani and Hiromi Nakai
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 11 Issue: 11 Pages: 4448-4455
- DOI
  10.1021/acs.jpclett.0c01028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264
[Journal Article] Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface2020
- Author(s)
  Sakti Aditya W.、Chou Chien-Pin、Nakai Hiromi
- Journal Title
  
  ACS Omega
  
  Volume: 5 Issue: 12 Pages: 6862-6871
- DOI
  10.1021/acsomega.0c00203
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations2020
- Author(s)
  Hiroki Uratani and Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 22 Pages: 224109-224109
- DOI
  10.1063/5.0006831
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264
[Journal Article] Machine-learned electron correlation model based on frozen core approximation2020
- Author(s)
  Yasuhiro Ikabata, Ryo Fujisawa, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 153 Issue: 18 Pages: 184108-184108
- DOI
  10.1063/5.0021281
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems2020
- Author(s)
  Yoshikawa Takeshi、Doi Toshiki、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 24 Pages: 244111-244111
- DOI
  10.1063/1.5144527
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method2020
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 14 Pages: 144108-144108
- DOI
  10.1063/1.5142592
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings2020
- Author(s)
  Uratani Hiroki、Morioka Toshiki、Yoshikawa Takeshi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 16 Issue: 12 Pages: 7299-7313
- DOI
  10.1021/acs.jctc.0c00936
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264
[Journal Article] Relativistic local hybrid functionals and their impact on 1s core orbital energies2020
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 21 Pages: 214103-214103
- DOI
  10.1063/5.0010400
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite2020
- Author(s)
  Hiroki Uratani, Chien-Pin Chou, and Hiromi Nakai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 22 Issue: 1 Pages: 97-106
- DOI
  10.1039/c9cp04739e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J21325, KAKENHI-PROJECT-18H05264
[Journal Article] Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program2020
- Author(s)
  TAKASHIMA Chinami、SEINO Junji、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 19 Issue: 4 Pages: 128-130
- DOI
  10.2477/jccj.2021-0002
- NAID
  130008009672
- ISSN
  1347-1767, 1347-3824
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method2020
- Author(s)
  Komoto Nana、Yoshikawa Takeshi、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 16 Issue: 4 Pages: 2369-2378
- DOI
  10.1021/acs.jctc.9b01268
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Weighted histogram analysis method for multiple short-time metadynamics simulations2020
- Author(s)
  Ono Junichi、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 751 Pages: 137384-137384
- DOI
  10.1016/j.cplett.2020.137384
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion2020
- Author(s)
  Murakami Kota、Ogo Shuhei、Ishikawa Atsushi、Takeno Yuna、Higo Takuma、Tsuneki Hideaki、Nakai Hiromi、Sekine Yasushi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 1 Pages: 014707-014707
- DOI
  10.1063/1.5138670
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K04839, KAKENHI-PROJECT-18H05264
[Journal Article] Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations2020
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Issue: 19 Pages: 1759-1772
- DOI
  10.1002/jcc.26217
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer2020
- Author(s)
  Ono Junichi、Imai Minori、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 124 Issue: 39 Pages: 8524-8539
- DOI
  10.1021/acs.jpcb.0c05507
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05447, KAKENHI-PROJECT-18H05264
[Journal Article] Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars?van Krevelen Mechanism2020
- Author(s)
  Toko Kenta、Ito Kazuharu、Saito Hikaru、Hosono Yukiko、Murakami Kota、Misaki Satoshi、Higo Takuma、Ogo Shuhei、Tsuneki Hideaki、Maeda Shun、Hashimoto Kunihide、Nakai Hiromi、Sekine Yasushi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 124 Issue: 19 Pages: 10462-10469
- DOI
  10.1021/acs.jpcc.0c00138
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01344, KAKENHI-PROJECT-19J10015, KAKENHI-PROJECT-18K04839, KAKENHI-PROJECT-18H05264
[Journal Article] Solvent Selection Scheme Using Machine Learning Based on Physicochemical Description of Solvent Molecules: Application to Cyclic Organometallic Reaction2020
- Author(s)
  Fujinami Mikito、Maekawara Hiroki、Isshiki Ryota、Seino Junji、Yamaguchi Junichiro、Nakai Hiromi
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 印刷中 Issue: 7 Pages: 841-845
- DOI
  10.1246/bcsj.20200045
- NAID
  130007879563
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J13695, KAKENHI-PROJECT-19H02726, KAKENHI-PROJECT-19J23053, KAKENHI-PROJECT-18H05264
[Journal Article] Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 17 Pages: 174114-174114
- DOI
  10.1063/1.5125634
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-17F17818
[Journal Article] Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method using a modified Chain-of-Spheres Method2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  Jornal of Chemical Theory and Computation
  
  Volume: 15 Issue: 9 Pages: 4745-4763
- DOI
  10.1021/acs.jctc.9b00228
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-17F17818
[Journal Article] Quantum Mechanical Molecular Dynamics Simulations of Polaron Formation in a Perovskite Solar Cell Material2019
- Author(s)
  URATANI Hiroki、CHOU Chien-Pin、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 3 Pages: 142-144
- DOI
  10.2477/jccj.2019-0025
- NAID
  130007744044
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method2019
- Author(s)
  Komoto Nana、Yoshikawa Takeshi、Ono Junichi、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 3 Pages: 1719-1727
- DOI
  10.1021/acs.jctc.8b01214
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method?: Case for Proton Diffusion on Pt(111) Surface2019
- Author(s)
  NAKAI Hiromi、NISHIMURA Yoshifumi、SAKTI Aditya Wibawa、MUDCHIMO Tanabat、CHOU Chien-Pin
- Journal Title
  
  Vacuum and Surface Science
  
  Volume: 62 Issue: 8 Pages: 486-491
- DOI
  10.1380/vss.62.486
- NAID
  130007689524
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations2019
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 15 Pages: 1538-1549
- DOI
  10.1002/jcc.25804
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding2019
- Author(s)
  Yoshikawa Takeshi、Komoto Nana、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 31 Pages: 2778-2786
- DOI
  10.1002/jcc.26053
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments2019
- Author(s)
  Sakti Aditya W、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  WIREs Computational Molecular Science
  
  Volume: 10 Issue: 1
- DOI
  10.1002/wcms.1419
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Development of the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method for Photoreceptor Protein2018
- Author(s)
  KOMOTO Nana、YOSHIKAWA Takeshi、ONO Junichi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 3 Pages: 127-129
- DOI
  10.2477/jccj.2018-0032
- NAID
  130007498426
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Release of DCDFTBMD Program2018
- Author(s)
  NISHIMURA Yoshifumi、YOSHIKAWA Takeshi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 5 Pages: A21-A27
- DOI
  10.2477/jccj.2018-0052
- NAID
  130007617968
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery2018
- Author(s)
  Chou Chien‐Pin、Sakti Aditya Wibawa、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  The Chemical Record
  
  Volume: 19 Issue: 4 Pages: 746-757
- DOI
  10.1002/tcr.201800141
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Theoretical Study on the Intersection Structures between Potential Energy Surfaces2018
- Author(s)
  稲森真由, 五十幡康弘, 王祺,中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 3 Pages: 124-126
- DOI
  10.2477/jccj.2018-0021
- NAID
  130007498244
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study2018
- Author(s)
  H. Nakai, M. Inamori, Y. Ikabata, Q. Wang
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 122 Issue: 45 Pages: 8905-8910
- DOI
  10.1021/acs.jpca.8b07864
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model2018
- Author(s)
  Tarumi Moto、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 700 Pages: 149-155
- DOI
  10.1016/j.cplett.2018.04.006
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis2018
- Author(s)
  Ishikawa Atsushi、Doi Toshiki、Nakai Hiromi
- Journal Title
  
  Journal of Catalysis
  
  Volume: 357 Pages: 213-222
- DOI
  10.1016/j.jcat.2017.11.018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] Electron-Hopping Brings Lattice Strain and High Catalytic Activity in Low Temperature Oxidative Coupling of Methane in an Electric Field2018
- Author(s)
  S. Ogo, H. Nakatsubo, K. Iwasaki, A. Sato, K. Murakami, T. Yabe, A. Ishikawa, H. Nakai, Y. Sekine
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Issue: 4 Pages: 2089-2096
- DOI
  10.1021/acs.jpcc.7b08994
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01344, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-17H07194, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation2018
- Author(s)
  Ikabata Yasuhiro、Aiba Risa、Iwanade Toru、Nishizawa Hiroaki、Wang Feng、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 18 Pages: 184110-184110
- DOI
  10.1063/1.5019805
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-18K14184
[Journal Article] Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density2018
- Author(s)
  Seino Junji、Kageyama Ryo、Fujinami Mikito、Ikabata Yasuhiro、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 24 Pages: 241705-241705
- DOI
  10.1063/1.5007230
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Development of the Divide-and-Conquer Based Single Reference Theory for Static Correlation Systems with Finite Temperature Scheme2018
- Author(s)
  DOI Toshiki、YOSHIKAWA Takeshi、NAKAI Hiromi
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 5 Pages: 212-214
- DOI
  10.2477/jccj.2018-0057
- NAID
  130007601610
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume2018
- Author(s)
  Krstic Predrag S.、Han Longtao、Irle Stephan、Nakai Hiromi
- Journal Title
  
  Chemical Science
  
  Volume: 9 Issue: 15 Pages: 3803-3819
- DOI
  10.1039/c8sc00667a
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Fractional-occupation-number based divide-and-conquer coupled-cluster theory2018
- Author(s)
  Yoshikawa Takeshi、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 712 Pages: 184-189
- DOI
  10.1016/j.cplett.2018.09.056
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05264
[Journal Article] Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant2018
- Author(s)
  Hayami Masao、Seino Junji、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 11 Pages: 114109-114109
- DOI
  10.1063/1.5016581
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-16J10586, KAKENHI-PROJECT-15K13629
[Journal Article] Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries2018
- Author(s)
  Okoshi Masaki、Chou Chien-Pin、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 122 Issue: 9 Pages: 2600-2609
- DOI
  10.1021/acs.jpcb.7b10589
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water2017
- Author(s)
  A. W. Sakti, Y. Nishimura, H. Nakai
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 121 Issue: 6 Pages: 1362-1371
- DOI
  10.1021/acs.jpcb.6b10659
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Near-infrared Absorption of π-Stacking Columns Composed of Trioxotriangulene Neutral Radicals2017
- Author(s)
  Yasuhiro Ikabata, Qi Wang, Takeshi Yoshikawa, Akira Ueda, Tsuyoshi Murata, Kazuki Kariyazono, Miki Moriguchi, Hiroshi Okamoto, Yasushi Morita, Hiromi Nakai
- Journal Title
  
  npj Quantum Materials
  
  Volume: 2 Issue: 1 Pages: 1-7
- DOI
  10.1038/s41535-017-0033-8
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16K05708, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-16H04114
[Journal Article] Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions2017
- Author(s)
  Nakano Masahiko、Yoshikawa Takeshi、Hirata So、Seino Junji、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 38 Issue: 29 Pages: 2520-2527
- DOI
  10.1002/jcc.24912
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method2017
- Author(s)
  Oyama Takuro、Ikabata Yasuhiro、Seino Junji、Nakai Hiromi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 680 Pages: 37-43
- DOI
  10.1016/j.cplett.2017.05.023
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations2017
- Author(s)
  Sakti Aditya Wibawa、Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 14 Issue: 1 Pages: 351-356
- DOI
  10.1021/acs.jctc.7b00855
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases2017
- Author(s)
  Sakti Aditya Wibawa、Nishimura Yoshifumi、Chou Chien-Pin、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 122 Issue: 1 Pages: 33-40
- DOI
  10.1021/acs.jpca.7b10664
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach2017
- Author(s)
  M. Nakano, J. Seino, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 117 Issue: 10 Pages: 25356-25364
- DOI
  10.1002/qua.25356
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Unveiling a new aspect of simple arylboronic esters: long-lived room-temperature phosphorescence from heavy-atom-free molecules2017
- Author(s)
  Y. Shoji, Y. Ikabata, Q. Wang, D. Nemoto, A. Sakamoto, N. Tanaka, J. Seino, H. Nakai, T. Fukushima
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 139 Issue: 7 Pages: 2728-2733
- DOI
  10.1021/jacs.6b11984
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26102008, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15J11698, KAKENHI-PROJECT-26708004, KAKENHI-PROJECT-15K13629
[Journal Article] Efficient pole-search algorithm for dynamic polarizability: Towards alternative excited-state calculation for large systems2017
- Author(s)
  H. Nakai, T. Yoshikawa1, Y. Nonaka
- Journal Title
  
  J. Comput. Chem
  
  Volume: 38 Issue: 1 Pages: 7-14
- DOI
  10.1002/jcc.24507
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach2017
- Author(s)
  M. Nakano, Nakamura, J. Seino, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 117 Issue: 10 Pages: 25366-25378
- DOI
  10.1002/qua.25366
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level2017
- Author(s)
  H. Nakai, T. Yoshikawa
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 146 Issue: 12 Pages: 124123-124135
- DOI
  10.1063/1.4978952
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters2017
- Author(s)
  Deushi Fumiko、Ishikawa Atsushi、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Issue: 28 Pages: 15272-15281
- DOI
  10.1021/acs.jpcc.7b04526
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] Relativistic effect on enthalpy of formation for transition-metal complexes2017
- Author(s)
  Y. Nakajima, J. Seino, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 673 Pages: 24-29
- DOI
  10.1016/j.cplett.2017.01.072
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629
[Journal Article] Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian2017
- Author(s)
  M. Nakano, Nakamura, J. Seino, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 675 Pages: 137-144
- DOI
  10.1016/j.cplett.2017.03.027
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Systematic investigation of thermodynamic properties of amine solvents for CO2 chemical absorption Using the cluster-continuum model2017
- Author(s)
  K. Teranishi, A. Ishikawa, H. Sato, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 90 Issue: 4 Pages: 451-460
- DOI
  10.1246/bcsj.20160375
- NAID
  130006770731
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] Relativistic frozen core potential scheme with relaxation of core electrons2017
- Author(s)
  Y. Nakajima, J. Seino, M. Hayami, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 663 Pages: 97-103
- DOI
  10.1016/j.cplett.2016.09.069
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Electrocatalytic synthesis of ammonia by surface proton hopping2017
- Author(s)
  Manabe R.、Nakatsubo H.、Gondo A.、Murakami K.、Ogo S.、Tsuneki H.、Ikeda M.、Ishikawa A.、Nakai H.、Sekine Y.
- Journal Title
  
  Chemical Science
  
  Volume: 8 Issue: 8 Pages: 5434-5439
- DOI
  10.1039/c7sc00840f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations2017
- Author(s)
  Nishimura Yoshifumi、Nakai Hiromi
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 39 Issue: 2 Pages: 105-116
- DOI
  10.1002/jcc.25086
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions2017
- Author(s)
  M. Okoshi, Y. Yamada, S. Komaba, A. Yamada, H. Nakai
- Journal Title
  
  J. Electrochem. Soc.
  
  Volume: 164 Issue: 2 Pages: A54-A60
- DOI
  10.1149/2.0211702jes
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study2016
- Author(s)
  L. Veis, J. Visnak, H. Nishizawa, H. Nakai, J. Pittner
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 116 Issue: 18 Pages: 1328-1336
- DOI
  10.1002/qua.25176
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program2016
- Author(s)
  Y. Nakajima, J. Seino, M. W. Schmidt, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 15 Pages: 68-70
- NAID
  130005420858
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629
[Journal Article] Informatics-based energy fitting scheme for correlation energy at complete basis set limit2016
- Author(s)
  J. Seino, H. Nakai
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 37 Issue: 25 Pages: 2304-2315
- DOI
  10.1002/jcc.24455
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential2016
- Author(s)
  Atsushi Ishikawa, Hiromi Nakai
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 650 Pages: 159-164
- DOI
  10.1016/j.cplett.2016.03.004
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26870645, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Implementation of analytical energy gradient of spin-dependent relativistic scheme based on infinite-order Douglas-Kroll-Hess Hamiltonian with local unitary transformation2016
- Author(s)
  Y. Nakajima, J. Seino, H. Nakai
- Journal Title
  
  J. Chem. Theory Comput
  
  Volume: 12 Issue: 5 Pages: 2181-2190
- DOI
  10.1021/acs.jctc.5b00928
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Assessment of self-consistent field convergence in spin-dependent relativistic calculations2016
- Author(s)
  M. Nakano, J. Seino, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 657 Pages: 65-71
- DOI
  10.1016/j.cplett.2016.05.047
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system”2016
- Author(s)
  H. Nakai, A. W. Sakti, Y. Nishimura
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 120 (1) Issue: 1 Pages: 217-221
- DOI
  10.1021/acs.jpcb.5b12439
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009
[Journal Article] Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program2016
- Author(s)
  Y. Nakajima, J. Seino, M. W. Schmidt, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn
  
  Volume: 15 Issue: 3 Pages: 68-70
- DOI
  10.2477/jccj.2016-0029
- NAID
  130005420858
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation2016
- Author(s)
  H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 37 Issue: 21 Pages: 1983-1992
- DOI
  10.1002/jcc.24419
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-16J05827, KAKENHI-PROJECT-15K13629
[Journal Article] Computational Chemistry Studies on CO2 Chemical Absorption Technique: Challenge on Energy and Environmental Issue2016
- Author(s)
 寺西慶, 石川敦之, 中井浩巳
- Journal Title
 
 J. Comput. Chem. Jpn.
 
 Volume: 15 Issue: 2 Pages: A15-A29
- DOI
 10.2477/jccj.2016-0010
- NAID
 130005259611
- ISSN
 1347-1767, 1347-3824
- Language
 Japanese
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860
[Journal Article] 量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発” (Development of reaction prediction scheme based on machine learning with quantum chemical descriptors)2016
- Author(s)
  藤波美起登, 清野淳司, 中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 15 Issue: 3 Pages: 63-65
- DOI
  10.2477/jccj.2016-0040
- NAID
  130005249580
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules2016
- Author(s)
  A. Ishikawa, M. Kamata, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 655-656 Pages: 103-109
- DOI
  10.1016/j.cplett.2016.05.041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies2016
- Author(s)
  Y. Tsukamoto, Y. Ikabata, J. Romero, A. Reyes, H. Nakai
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 18 Issue: 39 Pages: 27422-27431
- DOI
  10.1039/c6cp03786k
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Nuclear Orbital Energy in Nuclear Orbital plus Molecular Orbital Method and Proton Binding Energy Calculation2016
- Author(s)
  五十幡康弘, 中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 15 Issue: 5 Pages: 148-154
- DOI
  10.2477/jccj.2016-0011
- NAID
  130006892695
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629
[Journal Article] Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals2015
- Author(s)
  Daeheum Cho, Kyoung Chul Ko, Yasuhiro Ikabata, Kazufumi Wakayama, Takeshi Yoshikawa, Hiromi Nakai and Jin Yong Lee
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 142 Issue: 2 Pages: 024318-024318
- DOI
  10.1063/1.4905561
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J05320, KAKENHI-PROJECT-26248009
[Journal Article] Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions2015
- Author(s)
  M. Hayami, J. Seino, H. Nakai
- Journal Title
  
  J. Chem. Phys
  
  Volume: 142 (20) Issue: 20 Pages: 204110-204123
- DOI
  10.1063/1.4921541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009
[Journal Article] Local response dispersion method: a density-dependent dispersion correction for density functional theory2015
- Author(s)
  Y. Ikabata, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. (Perspective)
  
  Volume: 115 Issue: 5 Pages: 309-324
- DOI
  10.1002/qua.24786
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules2015
- Author(s)
  A. Ishikawa, H. Nakai
- Journal Title
  
  Chem. Phys. Letters
  
  Volume: 624 Pages: 6-11
- DOI
  10.1016/j.cplett.2015.01.054
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-26870645
[Journal Article] Local Response Dispersion Method in Periodic Systems: Implementation and Assessment2015
- Author(s)
  Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Issue: 5 Pages: 303-311
- DOI
  10.1002/jcc.23807
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550034, KAKENHI-PUBLICLY-25104723, KAKENHI-PROJECT-26248009
[Journal Article] Theoretical analysis of the oxidation potentials of organic electrolyte solvents2015
- Author(s)
  M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai
- Journal Title
  
  ECS Electrochemistry Letter
  
  Volume: 4 (9) Issue: 9 Pages: A103-A105
- DOI
  10.1149/2.0051509eel
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-26870645
[Journal Article] Theoretical study of extremely long yet stable carbon-carbon bonds: Effect of attractive 8729;8729;8729;H interactions and small radical stabilization of diamondoids2015
- Author(s)
  D. Cho, K. Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn
  
  Volume: 88 (10) Issue: 12 Pages: 1636-1641
- DOI
  10.1246/bcsj.20150264
- NAID
  130005113817
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009
[Journal Article] Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method2015
- Author(s)
  Junji Seino and Hiromi Nakai
- Journal Title
  
  International Journal of Quantum Cheistry (Special issue: Theoretical Chemistry in Japan)
  
  Volume: 115 Issue: 5 Pages: 253-257
- DOI
  10.1002/qua.24758
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-12J07987, KAKENHI-PROJECT-26248009
[Journal Article] Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units2015
- Author(s)
  Takeshi Yoshikawa and Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Issue: 3 Pages: 164-170
- DOI
  10.1002/jcc.23782
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-13J05320, KAKENHI-PROJECT-26248009
[Journal Article] Revisiting the extrapolation of correlation energies to complete basis set limit2015
- Author(s)
  M. Okoshi, T. Atsumi, H. Nakai
- Journal Title
  
  J. Comput. Chem
  
  Volume: 36 (14) Issue: 14 Pages: 1075-1082
- DOI
  10.1002/jcc.23896
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009
[Journal Article] A divide-and-conquer method with approximate Fermi levels for parallel computations2015
- Author(s)
  Takeshi Yoshikawa and Hiromi Nakai
- Journal Title
  
  Theoretical and Computational Chemistry
  
  Volume: - Issue: 5 Pages: 53-64
- DOI
  10.1007/s00214-015-1650-6
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-13J05320, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009
[Journal Article] Linearity Condition for Orbital Energies in Density Functional Theory(V): Extension to Excited State Calculations2015
- Author(s)
  Yutaka Imamura, Kensei Suzuki, Takeshi Iizuka, Hiromi Nakai
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 618 Pages: 30-36
- DOI
  10.1016/j.cplett.2014.10.065
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24550034, KAKENHI-PUBLICLY-25104723, KAKENHI-PROJECT-26248009
[Journal Article] Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model2014
- Author(s)
  H. Nakai, A. Ishikawa
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 17 Pages: 174106-174106
- DOI
  10.1063/1.4900629
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-26870645
[Journal Article] Extension of accompanying coordinate expansion and recurrence relation method for general contraction basis sets2014
- Author(s)
  Masao Hayami, Junji Seino, and Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 35 Issue: 20 Pages: 1517-1527
- DOI
  10.1002/jcc.23646
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-12J07987, KAKENHI-PROJECT-26248009
[Journal Article] キャリアイオンの脱溶媒和過程の理論的解析2014
- Author(s)
  大越昌樹、中井浩巳
- Journal Title
  
  Electrochemistry
  
  Volume: 82 Pages: 1098-1101
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wave function2014
- Author(s)
  M. Okoshi, H. Nakai
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 35 Issue: 20 Pages: 1473-1480
- DOI
  10.1002/jcc.23617
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26248009
[Journal Article] Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory2014
- Author(s)
  Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Ishikawa, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 13 Issue: 4 Pages: 242-249
- DOI
  10.2477/jccj.2014-0011
- NAID
  130004694031
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-26870645
[Journal Article] Linearity condition for orbital energies in density functional theory (III) : Benchmark of total energies2013
- Author(s)
  Y. Imamura, R. Kobayashi, H. Nakai
- Journal Title
  
  J. Compt. Chem.
  
  Volume: (in press) Issue: 14 Pages: 1218-1225
- DOI
  10.1002/jcc.23243
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Divide-and-conquer based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor2013
- Author(s)
  P. Saparpakorn, M. Kobayashi1, S. Hannongbua, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(4) Issue: 4 Pages: 510-517
- DOI
  10.1002/qua.24164
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Assessment of local response dispersion method for open-shell systems2013
- Author(s)
  Y. Ikabata, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 556 Pages: 386-392
- DOI
  10.1016/j.cplett.2012.11.088
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Self-consistent field treatment and analytical energy gradient of local response dispersion method2013
- Author(s)
  Y. Ikabata, T. Sato, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(3) Issue: 3 Pages: 257-262
- DOI
  10.1002/qua.24092
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-23750007
[Journal Article] Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method2013
- Author(s)
  M. Tarumi, M. Kobayashi1, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(3) Issue: 3 Pages: 239-244
- DOI
  10.1002/qua.24045
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] An analytical energy gradient method for divide-and-conquer second-order Moller-Plesset perturbation theory2013
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 138(4) Issue: 4 Pages: 44102-44102
- DOI
  10.1063/1.4776228
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Divide-and-conquer-based symmetry adapted cluster method : synergistic effect of subsystem fragmentation and configuration selection2013
- Author(s)
  T. Yoshikawa, M. Kobayashi1, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(3) Issue: 3 Pages: 218-223
- DOI
  10.1002/qua.24093
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Linearity condition for orbital energies in density functional theory (IV) : Determination of range-determining parameter2012
- Author(s)
  Y.Imamura, R.Kobayashi, H.Nakai
- Journal Title
  
  Int.J Quantum Chem
  
  Volume: (In press) Issue: 3 Pages: 245-251
- DOI
  10.1002/qua.24088
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical Analysis of Catalytic Activity of Metal Surfaces on Reaction of Hypophosphite Ion2012
- Author(s)
  M.Kunimoto, H.Nakai, T.Homma
- Journal Title
  
  Electrochemistry
  
  Volume: 80 Issue: 3 Pages: 126-131
- DOI
  10.5796/electrochemistry.80.126
- NAID
  130002147461
- ISSN
  1344-3542, 2186-2451
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20002006, KAKENHI-PROJECT-21360363, KAKENHI-PROJECT-22655008
[Journal Article] Local unitary transformation method for large-scale two-component relativistic calculations : Case for a one-electron Dirac Hamiltonian2012
- Author(s)
  J. Seino and H. Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 136 Issue: 24 Pages: 244102-244102
- DOI
  10.1063/1.4729463
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J07987, KAKENHI-PROJECT-22655008
[Journal Article] Evaluation of electron-repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory2012
- Author(s)
  H. Nishizawa, M. Hoshino, Y. Imamura, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 521 Pages: 142-149
- DOI
  10.1016/j.cplett.2011.11.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory : incorporation of electron-electron correlation2012
- Author(s)
  H. Nishizawa, Y. Imamura, Y. Ikabata, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 533 Pages: 100-105
- DOI
  10.1016/j.cplett.2012.02.070
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction2012
- Author(s)
  J. Seino and H. Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 137 Issue: 14 Pages: 144101-144101
- DOI
  10.1063/1.4757263
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J07987, KAKENHI-PROJECT-22655008
[Journal Article] Extension of local response dispersion method to excited state calculation based on time-dependent density functional theory2012
- Author(s)
  Y. Ikabata, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 137(12) Issue: 12 Pages: 124106-124106
- DOI
  10.1063/1.4754508
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Dynamic hyperpolarizability calculations of large systems : the linear-scaling divide-and-conquer approach2012
- Author(s)
  M. Kobayashi, T. Touma, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136(8) Issue: 8 Pages: 84108-84108
- DOI
  10.1063/1.3687341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] 化学原理の発見：縮重系励起の対称則2012
- Author(s)
  H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 11 Issue: 21 Pages: 1-12
- DOI
  10.1039/c2cp40153c
- NAID
  130001908180
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Generalized Moller-Plesset multi-configuration perturbation theory applied to open-shell antisymmetric product of strongly orthogonal geminals reference wavefunction2012
- Author(s)
  M. Tarumi, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Theory Comp.
  
  Volume: 8(11) Issue: 11 Pages: 4330-4335
- DOI
  10.1021/ct300789a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field2012
- Author(s)
  Y. Yamagata, Y. Imamura, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 530 Pages: 132-136
- DOI
  10.1016/j.cplett.2012.01.065
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Linearity condition for orbital energies in density functional theory : Construction of orbital-specific hybrid functional2011
- Author(s)
  Y. Imamura, R. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 132(12) Issue: 12 Pages: 124113-124113
- DOI
  10.1063/1.3569030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Linearity condition for orbital energies in density functional theory (II) : application to global hybrid functional2011
- Author(s)
  Y. Imamura, R. Kobayashi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 513(1-3) Issue: 1-3 Pages: 130-135
- DOI
  10.1016/j.cplett.2011.07.061
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach : exact formula and its approximate treatment2011
- Author(s)
  M. Kobayashi, T. Kunisada, T. Akama, D. Sakura, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 134(3) Issue: 3 Pages: 34105-34105
- DOI
  10.1063/1.3524337
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH22011
- Author(s)
  H.Hirate, M.Morinaga, H.Yukawa, H.Nakai
- Journal Title
  
  J.Alloys Compd.
  
  Volume: 509 Pages: S612-S615
- DOI
  10.1016/j.jallcom.2010.10.013
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effect2011
- Author(s)
  H.Nakai, M.Okoshi, T.Atsumi, Y.Kikuchi, K.-y.Akiba
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: 84 Issue: 5 Pages: 505-510
- DOI
  10.1246/bcsj.20100358
- NAID
  130004152909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Density Functional Theory Analysis for Orbital Interaction between Hypophosphite Ions and Metal Surfaces2011
- Author(s)
  M.Kunimoto, H.Nakai, T.Homma
- Journal Title
  
  J.Electrochem.Soc.
  
  Volume: 158 Issue: 10 Pages: D626-D626
- DOI
  10.1149/1.3623782
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20002006, KAKENHI-PROJECT-22655008
[Journal Article] Energy Expression of the Chemical Bond between Atoms in Metal Oxides2011
- Author(s)
  Yoshifumi Shinzato, Yuki Saito, Masahito Yoshino, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai
- Journal Title
  
  Journal of Physics and Chemistry of Solids
  
  Volume: 72 Issue: 7 Pages: 853-861
- DOI
  10.1016/j.jpcs.2011.03.014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22560658, KAKENHI-PROJECT-22655008
[Journal Article] First-principles construction of orbital-specific hybrid functional : Linearity condition for orbital energies in density functional theory2011
- Author(s)
  Y.Imamura, R.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method2011
- Author(s)
  T. Touma, M. Kobayashi, H. Nakai
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 130(4-6) Issue: 4-6 Pages: 701-709
- DOI
  10.1007/s00214-011-0964-2
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Linear-scaling electronic-structure computation program based on divide-and-conquer method2011
- Author(s)
  H.Nakai, M.Kobayashi
- Journal Title
  
  Procedia Computer Science (ICCS2011)
  
  Volume: 4 Pages: 1145-1150
- DOI
  10.1016/j.procs.2011.04.122
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Rigorous non-Born-Oppenheimer theory : combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory2011
- Author(s)
  M. Hoshino, H. Nishizawa, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 135(2) Issue: 2 Pages: 24111-24111
- DOI
  10.1063/1.3609806
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Interpretation of intermolecular geometric isotope effect in hydrogen bonds : nuclear orbital plus molecular orbital study2011
- Author(s)
  Y. Ikabata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115(8) Issue: 8 Pages: 1433-1439
- DOI
  10.1021/jp111062n
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Density Functional Theory Analysis of Reaction Mechanism of Hypophosphite Ions on Metal Surfaces2011
- Author(s)
  M.Kunimoto, T.Shimada, S.Odagiri, H.Nakai, T.Homma
- Journal Title
  
  J.Electrochem.Soc.
  
  Volume: 158 Issue: 9 Pages: D585-D585
- DOI
  10.1149/1.3609000
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20002006, KAKENHI-PROJECT-21360363, KAKENHI-PROJECT-22655008
[Journal Article] Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory2011
- Author(s)
  Y.Imamura, R.Kobayashi, H.Nakai
- Journal Title
  
  Procedia Computer Science (ICCS2011)
  
  Volume: 4 Pages: 1151-1156
- DOI
  10.1016/j.procs.2011.04.123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Two-Level Hierarchical Parallelization of Second-Order Moller-Plesset Perturbation Calculations in Divide-and-Conquer Method2011
- Author(s)
  M.Katouda, M.Kobayashi, H.Nakai, S.Nagase
- Journal Title
  
  J.Compt.Chem.
  
  Volume: 32 Issue: 13 Pages: 2756-2764
- DOI
  10.1002/jcc.21855
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Linear-scaling divide-and-conquer second-order Moller-Plesset perturbation calculation for open-shell systems : implementation and application2011
- Author(s)
  T. Yoshikawa, M. Kobayashi, H. Nakai
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 130(2-3) Issue: 2-3 Pages: 411-417
- DOI
  10.1007/s00214-011-1008-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Quantitative Evaluation of Catalytic Effect of Metal Chlorides on the Decomposition Reaction of NaAlH(4)2011
- Author(s)
  H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, H.Nakai
- Journal Title
  
  Int.J.Qunat.Chem.
  
  Volume: 111 Issue: 5 Pages: 950-960
- DOI
  10.1002/qua.22459
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Interpretation of intermolecular geometric isotope effect in hydrogen bonds : nuclear orbital plus molecular orbital study2011
- Author(s)
  Y.Ikabata, Y.Imamura, H.Nakai
- Journal Title
  
  J.Phys.Chem.
  
  Volume: 115 Pages: 1433-1439
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Bond energy analysis revisited and designed toward a rigorous methodology2011
- Author(s)
  H. Nakai, H. Ohashi, Y. Imamura, Y. Kikuchi
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 135(12) Issue: 12 Pages: 124105-124105
- DOI
  10.1063/1.3636387
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical design of hexacoordinate hypervalent carbon compounds by analyzing substituent effect2011
- Author(s)
  H.Nakai, M.Okoshi, T.Atsumi, Y.Kikuchi, K.-y.Akiba
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: (In press)
- NAID
  10028241671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization2010
- Author(s)
  T.Atsumi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 490 Pages: 102-108
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Generalized Moller-Plesset partitioning in multiconfiguration perturbation theory2010
- Author(s)
  M.Kobayashi, A.Szabados, H.Nakai, P.Surjan
- Journal Title
  
  J.Chem.Theory Comp.
  
  Volume: 6 Pages: 2024-2033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions2010
- Author(s)
  Y.Imamuta, A.Takahashi, T.Okada, T.Ohno, H.Nakai
- Journal Title
  
  Phys.Rev.B 81
  
  Pages: 1151361-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Unusual energy balance between atoms in post-perovskite MgSiO_32010
- Author(s)
  H.Hirate, H.Sawai, Y.Saito, H.Yukawa, M.Morinaga, H.Nakai
- Journal Title
  
  J.Am.Ceram.Soc.
  
  Volume: 93 Pages: 3449-3454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Local response dispersion method II.Generalized multicenter interactions2010
- Author(s)
  T.Sato, H.Nakai
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Application of real-time time-dependent density functional theory with the CV-B3LYP functional to core excitations2010
- Author(s)
  T. Akama, Y. Imamura, H. Nakai
- Journal Title
  
  Chem. Lett. 39(4)
  
  Pages: 407-409
- NAID
  10027179733
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Divide-and-conquer self-consistent field calculation for open-shell systems : Implementation and application2010
- Author(s)
  M.Kobayashi, T.Yoshikawa, H.Nakai
- Journal Title
  
  Chem.Phys.
  
  Volume: 500 Pages: 172-177
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions2010
- Author(s)
  Y. Imamura, A. Takahashi, T. Okada, T. Ohno, H. Nakai
- Journal Title
  
  Phys. Rev. B 81(11)
  
  Pages: 1151361-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method2010
- Author(s)
  T.Touma, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 485 Pages: 247-252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach : exact formula and its approximate treatment2010
- Author(s)
  M.Kobayashi, T.Kunisada, T.Akama, D.Sakura, H.Nakai
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (hinokitiol), and protonated 4-isopropyltropolone in acetonitrile2010
- Author(s)
  M.Hojo, T.Ueda, M.Ike, K.Okamura, T.Sugiyama, M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Eng.Data.
  
  Volume: 55 Pages: 1986-1989
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Divide-and-conquer self-consistent field calculation for open-shell systems : implementation and application2010
- Author(s)
  M. Kobayashi, T. Yoshikawa, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 500(1-3) Issue: 1-3 Pages: 172-177
- DOI
  10.1016/j.cplett.2010.10.005
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization2010
- Author(s)
  T. Atsumi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 490(1-3)
  
  Pages: 102-108
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH_42010
- Author(s)
  H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 111 Pages: 950-960
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical study on bond-switching in 1,6-dihydro-6a-thia-1,6-diazapentalene(10-S-3)systems compared with corresponding oxygen analogues2010
- Author(s)
  T.Atsumi, T.Abe, K.-y. Akiba, H.Nakai
- Journal Title
  
  Bull.Chem.Soc.Jpn. (in press)
- NAID
  10027174361
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization2010
- Author(s)
  T.Atsumi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 490
  
  Pages: 102-108
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of real-time time-dependent density functional theory with the CV-B3LYP functional to core excitations2010
- Author(s)
  T.Akama, Y.Imamura, H.Nakai
- Journal Title
  
  Chem.Lett.
  
  Volume: 39 Pages: 407-409
- NAID
  10027179733
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydro- and 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6s position (X=14-16 group atoms)2010
- Author(s)
  T.Atsumi, T.Abe, K.-y.Akiba, H.Nakai
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: 83 Pages: 892-899
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical study on bond-switching in 1,6-dihydro-6a-thia-1,6-diazapentalene (10-S-3) systems compared with corresponding oxygen analogues2010
- Author(s)
  T.Atsumi, T.Abe, K.-y.Akiba, H.Nakai
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: 83 Pages: 520-529
- NAID
  10027174361
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Theoretical study of hypervalent bonds in 1,6-diazadiydro-and 1,6-dioxadihydrohetero(6aX) pentalene (10-S-3) systems (X=14-16 groups)2010
- Author(s)
  T.Atsumi, T.Abe, K.-y. Akiba, H.Nakai
- Journal Title
  
  Bull.Chem.Soc.Jpn. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Time-dependent Hartree-Fock frequencydependent polarizability calculation applied to divide-and-conquer electronic structure method2010
- Author(s)
  T. Touma, M. Kobayashi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 485(1-3)
  
  Pages: 247-252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions2010
- Author(s)
  Y.Imamura, A.Takahashi, T.Okada, T.Ohno, H.Nakai
- Journal Title
  
  Phys.Rev.B.
  
  Volume: 81
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method2010
- Author(s)
  T.Touma, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 485
  
  Pages: 247-252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Local response dispersion method II. Generalized multicenter interactions2010
- Author(s)
  T. Sato, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 133(19) Issue: 19 Pages: 194101-194101
- DOI
  10.1063/1.3503040
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Generalized Moller-Plesset partitioning in multiconfiguration perturbation theory2010
- Author(s)
  M. Kobayashi, A. Szabados, H. Nakai, P. Surjan
- Journal Title
  
  J. Chem. Theory Comp.
  
  Volume: 6(7) Issue: 7 Pages: 2024-2033
- DOI
  10.1021/ct1001939
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions2010
- Author(s)
  T.Akama, H.Nakai
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008
[Journal Article] Application of real-time time-dependent density functional theory with the CV-B3LYP functional to core excitations2010
- Author(s)
  T.Akama, Y.Imamura, H.Nakai
- Journal Title
  
  Chem.Lett. 39
  
  Pages: 407-409
- NAID
  10027179733
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and timedependent density functional theory calculations with Gaussian basis functions2010
- Author(s)
  T. Akama, H. Nakai
- Journal Title
  
  J. Chem. Phys. 132(5)
  
  Pages: 541041-11
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions2010
- Author(s)
  T.Akama, H,Nakai
- Journal Title
  
  J.Chem.Phys 132
  
  Pages: 0541041-11
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Quantitative Approach to the Understanding of Catalytic Effect of Metal Oxides on the Desorption Reaction of MgH22009
- Author(s)
  H. Hirate, Y. Saito, I. Nakaya, H. Sawai, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
- Journal Title
  
  Int. J. Ouant. Chem (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of frozen orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory2009
- Author(s)
  Y. Imamura, T. Baba, H. Nakai
- Journal Title
  
  Chem. Lett. 38(6)
  
  Pages: 528-529
- NAID
  10025122558
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH_42009
- Author(s)
  H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 110(in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Density functional method including weak interactions : dispersion coefficients based on the local response approximation2009
- Author(s)
  T.Sato, H.Nakai
- Journal Title
  
  J.Chem.Phys. 131
  
  Pages: 2241041-12
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Phys. 131
  
  Pages: 1141081-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited : Assessment and Improvement of Self-Consistent Field Convergence2009
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (hinokitiol), and protonated 4-isopropyltropolone in acetonitrile2009
- Author(s)
  M.Hojo, T.Ueda, M.Ike, K.Okamura, T.Sugiyama, M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Eng.Data (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of density functional theory to nuclear orbital plus molecular orbital theory : Self-consistent field calculations with the Colle-Salvetti electron-nucleus correlation functional2009
- Author(s)
  Y.Imamura, Y.Tsukamoto, H.Kiryu, H.Nakai
- Journal Title
  
  Bull.Chem.Soc.Jpn. 82
  
  Pages: 1133-1139
- NAID
  10025321710
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic temperature in divide-andconquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence2009
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 109(12)
  
  Pages: 2706-2713
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem 109
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the Colle- Salvetti electron-nucleus correlation functional2009
- Author(s)
  Y. Imamura, Y. Tsukamoto, H. Kiryu, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn. 82(9)
  
  Pages: 1133-1139
- NAID
  10025321710
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic temperature in divide-and-conquer electronic siructure calculation revisited : Assessment and improvement of self-consistent field convergence2009
- Author(s)
  T.Akama, M.Kobayashi, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 2706-2713
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 109(10)
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 131(11)
  
  Pages: 1141081-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of Frozen Orbital Analysis to the Tamm-Dancoff Approximation to Time-Dependent Density Functional Theory2009
- Author(s)
  Y. Imamura, T. Baba, H. Nakai
- Journal Title
  
  Chem. Lett. 38
  
  Pages: 528-528
- NAID
  10025122558
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Density functional method including weak interactions: dispersion coefficients based on the local response approximation2009
- Author(s)
  T. Sato, H. Nakai
- Journal Title
  
  J. Chem. Phys. 131(22)
  
  Pages: 2241041-12
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of frozen orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory2009
- Author(s)
  Y.Imamura, T.Baba, H.Nakai
- Journal Title
  
  Chem.Lett. 38
  
  Pages: 528-529
- NAID
  10025122558
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer electronic structure code to GAMESS program package2009
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn. 8(1)
  
  Pages: 1-12
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Density functional study for sugar-base correlation of nucleoside cytidine and its fragments2009
- Author(s)
  S. Saha, F. Wang, T, Tsuchimochi, A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn. 82
  
  Pages: 187-795
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package2009
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn. 8
  
  Pages: 1-12
- NAID
  10028164270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH_22009
- Author(s)
  H.Hirate, Y.Saito, I.Nakaya, H.Sawai, H.Yukawa, M.Morinaga, T.Baba, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 2793-2800
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] One-body energy decomposition schemes revisited : Assessment of Mulliken-, grid-, and conventional energy density analyses2009
- Author(s)
  Y. Kikuchi, Y. Imamura, H. Nakai
- Journal Title
  
  Mt. J. Quant. Chem. 109
  
  Pages: 2464-2473
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] One-body energy decomposition schemes revisited: Assessment of Mulliken-, grid-, and conventional energy density analyses2009
- Author(s)
  Y. Kikuchi, Y. Imamura, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 109(11)
  
  Pages: 2464-2473
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations2008
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 129
  
  Pages: 0441031-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Estimation of redox potential of strained Si by density functional theory calculation2008
- Author(s)
  K. Sakata, S. Ishizaki, H. Nakai, T. Homma
- Journal Title
  
  J. Phys. Chem. C 112
  
  Pages: 3538-3542
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Analysis on excitations of molecules with Ih symmetry: Frozen orbital analysis and general rules2008
- Author(s)
  T. Baba, Y. Imamura, M. Okamoto, H. Nakai
- Journal Title
  
  Chem. Lett. 37(3)
  
  Pages: 322-323
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Molecular orbital propagation to accelerate self-consistentfield convergence in an ab initio molecular dynamics simulation2008
- Author(s)
  T. Atsumi and H. Nakai
- Journal Title
  
  J. Chem. Phys. 128(9)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Natural bond orbital based energy density analysis for correlated methods: Second-order Moller-Plesset perturbation and coupled-cluster singles and doubles2008
- Author(s)
  Y. Imamura, T. Baba, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 108(8)
  
  Pages: 1316-1325
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation2008
- Author(s)
  T. Atsumi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 128
  
  Pages: 0941011-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of linear-scaling divide-andconquer- based correlation method to coupled cluster theory with singles and doubles excitations2008
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 129(4)
  
  Pages: 441031-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008
- Author(s)
  T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Comput. Chem. 29
  
  Pages: 2311-2316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008
- Author(s)
  T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Comput. Chem. 29(14)
  
  Pages: 2311-2316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Analysis on excitation of molecules with I_h symmetry: Frozen orbital analysis and general rules2008
- Author(s)
  T. Baba, Y. Imamura, M. Okamoto, H. Nakai
- Journal Title
  
  Chem. Lett. 37
  
  Pages: 322-323
- NAID
  10021078641
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Energy density analysis for second-order Moller-Plesset perturbation theory and coupled cluster theory with singles and doubles: Applications to C2H4-CH4 complexes2008
- Author(s)
  Y. Imamura, H. Nakai
- Journal Title
  
  J. Comput. Chem. 29(10)
  
  Pages: 1555-1563
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] UV-visble, and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile2008
- Author(s)
  M. Hojo, T. Ueda, M. Ike, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Mol. Liquids 145
  
  Pages: 152-157
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Determination of active sites based on unified analysis of potential energy profile in chemical reaction : application to C-H activation of methane by Ti(IV)-imido complex2008
- Author(s)
  H. Nakai, J. Suzuki, Y. Kikuchi
- Journal Title
  
  Chem. Phys. Lett. 460
  
  Pages: 347-351
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation2008
- Author(s)
  T. Atsumi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 128(9)
  
  Pages: 941011-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Discovery of hexacoordinate hypervalent carbon compounds : Density functional study2008
- Author(s)
  Y. Kikuchi, M. Ishii, K.-y. Akiba, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 460
  
  Pages: 37-41
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Determination of active sites based on unified analysis of potential energy profile in chemical reaction: application to C-H activation of methane by Ti(IV)-imido complex2008
- Author(s)
  H. Nakai, J. Suzuki, Y. Kikuchi
- Journal Title
  
  Chem. Phys. Lett. 460(1-3)
  
  Pages: 347-351
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Discovery of hexacoordinate hypervalent carbon compounds: Density functional study2008
- Author(s)
  Y. Kikuchi, M. Ishii, K. -y. Akiba, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 460(1-3)
  
  Pages: 37-41
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Colle-Salvetti-type correction for electronnucleus correlation in the nuclear orbital plus molecular orbital theory2008
- Author(s)
  Y. Imamura, H. Kiryu, H. Nakai
- Journal Title
  
  Comput. Chem. 29(5)
  
  Pages: 735-740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Molecular Orbital Study on the Oxidation Mechanism of Hydrazine and Hydroxylamine as Reducing Agents for Electroless Deposition Process2007
- Author(s)
  T.Shimada, A.Tamaki, H.Nakai, T.Homma
- Journal Title
  
  Electrochemistry 75
  
  Pages: 45-49
- NAID
  130002150925
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Grid-based energy density analysis: implementation and assessment2007
- Author(s)
  Y. Imamura, A. Takahashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 126(3)
  
  Pages: 341031-10
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] plus molecular orbital theory with generator coordinate method : TRF-NOMO/GCM2007
- Author(s)
  K.Sodeyama, H.Nishizawa, M.Hoshino, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 433(4-6)
  
  Pages: 409-415
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] between lithium ions and the anion from tropolone or 4-isopropyltropolone (hinokitiol)2007
- Author(s)
  M.Hojo, T.Ueda, T.Inoue, M.Ike, M.Kobayashi, H.Nakai
- Journal Title
  
  J. Phys. Chem. B. 111(7)
  
  Pages: 1759-1768
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Analysis of self-interaction correction for describing core excited states2007
- Author(s)
  Y.Imamura, H.Nakai
- Journal Title
  
  Int. J. Quant. Chem. 107(1)
  
  Pages: 23-29
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory2007
- Author(s)
  H. Nakai, Y. Ikabata, Y. Tsukamoto, Y. Imamura, K. Miyamoto, M. Hoshino
- Journal Title
  
  Mol. Phys. 105
  
  Pages: 2649-2657
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007
- Author(s)
  T. Akama, A. Fujii, M. Kobayashi, H. Nakai
- Journal Title
  
  Mol. Phys. 105
  
  Pages: 2799-2804
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction2007
- Author(s)
  T. Baba, M. Ishii, Y. Kikuchi, H. Nakai
- Journal Title
  
  Chem. Lett. 36(5)
  
  Pages: 616-6178
- NAID
  10019935702
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems2007
- Author(s)
  H. Nakai, Y. Kurabayashi, M. Katouda, T. Atsumi
- Journal Title
  
  Chem. Phys. Lett. 438
  
  Pages: 132-138
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Ab initio molecular dynamics simulation of energy relaxation process of protonated water dimer2007
- Author(s)
  Y. Yamauchi, S. Ozawa, H. Nakai
- Journal Title
  
  J. Phys. Chem. 111(11)
  
  Pages: 2062-2066
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM2007
- Author(s)
  K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 433(4-6)
  
  Pages: 409-415
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] plus molecular orbital theory with generator coordinate method : TRF-NOMO/GCM2007
- Author(s)
  K.Sodeyama, H.Nishizawa, M.Hoshino, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 433(4-6)
  
  Pages: 409-415
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives2007
- Author(s)
  Y. Yamauchi, K. -y. Akiba, H. Nakai
- Journal Title
  
  Chem. Lett. 36(9)
  
  Pages: 1120-1121
- NAID
  10019845630
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Grid-based energy density analysis : Implementation and assessment2007
- Author(s)
  Y.Imamura, A.Takahashi, H.Nakai
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 0341031-10
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Theoretical design of monofunctional psoralen compounds in photochem otherapy2007
- Author(s)
  A. Nakata, T. Baba, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn. 80
  
  Pages: 1341-1349
- NAID
  10019527613
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction2007
- Author(s)
  T. Baba, M. Ishii, Y. Kikuchi, H. Nakai
- Journal Title
  
  Chem. Lett. 36
  
  Pages: 616-617
- NAID
  10019935702
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Analysis of Self-Interaction Correction for Describing Core Excited States2007
- Author(s)
  Y.Imamura, H.Nakai
- Journal Title
  
  Int. J. Quant. Chem. 107(1)
  
  Pages: 23-29
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms2007
- Author(s)
  A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Theory Comput. 3
  
  Pages: 1295-1305
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Analysis of self-interaction correction for describing core excited states2007
- Author(s)
  Y. Imamura, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 107(1)
  
  Pages: 23-29
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007
- Author(s)
  T. Akama, A. Fujii, M. Kobayashi, H. Nakai
- Journal Title
  
  Mol. Phys. 19-22
  
  Pages: 2799-2804
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Theoretical design of monofunctional psoralen compounds in photochemotherapy2007
- Author(s)
  A. Nakata, T. Baba, H. Nakai
- Journal Title
  
  Bull. Chem. Soc. Jpn. 80(7)
  
  Pages: 1341-1349
- NAID
  10019527613
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals2007
- Author(s)
  Y. Imamura, T. Otsuka, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28(12)
  
  Pages: 2067-2074
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Isotope effect in dihydrogen-bonded systems: Application of analytical energy gradient method in the nuclear orbital plus molecular orbital theory2007
- Author(s)
  H. Nakai, Y. Ikabata, Y. Tsukamoto, Y. Imamura, K. Miyamoto, M. Hoshino
- Journal Title
  
  Mol. Phys. 19-22
  
  Pages: 2649-2657
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF32007
- Author(s)
  T. Otsuka, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28(6)
  
  Pages: 1137-1144
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28(12)
  
  Pages: 2003-2012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Grid-based energy density analysis : Implementation and assessment2007
- Author(s)
  Y.Imamura, A.Takahashi, H.Nakai
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 0341031-10
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Phys. 127
  
  Pages: 0741031-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] between lithium ions and the anion from tropolone or 4-isopropyltropolone (hinokitiol)2007
- Author(s)
  M.Hojo, T.Ueda, T.Inoue, M.Ike, M.Kobayashi, H.Nakai
- Journal Title
  
  J. Phys. Chem. B. 111(7)
  
  Pages: 1759-1768
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms2007
- Author(s)
  A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Theory Comp. 3(4)
  
  Pages: 1295-1305
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28
  
  Pages: 2003-2012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Phys. 127(7)
  
  Pages: 741031-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] New expression of the chemical bond in perovskite-type metal oxides2007
- Author(s)
  Y. Shinzato, Y. Saito, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
- Journal Title
  
  Material Sci. Forum 561-565
  
  Pages: 1823-1826
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory2007
- Author(s)
  M. Hoshino, Y. Tsukamoto, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 107(14)
  
  Pages: 2575-2585
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, and H. Nakai
- Journal Title
  
  J. Chem. Phys. 127(7)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Energy density analysis of the chemical bond between atoms in perovskite-type hydrides2007
- Author(s)
  Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
- Journal Title
  
  J. Alloys Compd. 446-447
  
  Pages: 96-100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Molecular Orbital Study on the Oxidation Mechanism of Hydrazine and Hydroxylamine as Reducing Agents for Electroless Deposition Process2007
- Author(s)
  T.Shimada, A.Tamaki, H.Nakai, T.Homma
- Journal Title
  
  Electrochemistry 75
  
  Pages: 45-49
- NAID
  130002150925
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons2007
- Author(s)
  Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
- Journal Title
  
  Acta Materialia 55
  
  Pages: 6673-6680
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Grid-based energy density analysis : Implementation and assessment2007
- Author(s)
  Y. Imamura, A. Takahashi, and H. Nakai
- Journal Title
  
  J. Chem. Phys. 126(3)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of energy density analysis to periodic-boundary-condition calculation: Evaluation of locality in extended system2007
- Author(s)
  H. Nakai, Y. Kurabayashi, M. Katouda, T. Atsumi
- Journal Title
  
  Chem. Phys. Lett. 438(1-3)
  
  Pages: 132-138
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory2007
- Author(s)
  M. Hoshino, Y. Tsukamoto, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 107
  
  Pages: 2575-2585
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives2007
- Author(s)
  Y. Yamauchi, K. -y. Akiba, H. Nakai
- Journal Title
  
  Chem. Lett. 36
  
  Pages: 1120-1121
- NAID
  10019845630
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Chem. Phys. 125(20)
  
  Pages: 2041061-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory : Contribution of the First-Order Rovibration Coupling2006
- Author(s)
  K.Miyamoto, M.Hoshino, H.Nakai
- Journal Title
  
  J. Chem. Theory Comput. 2(6)
  
  Pages: 1544-1550
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Time-dependent density functional theory calculations for core excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional2006
- Author(s)
  A. Nakata, Y. Imamura, T. Otsuka, H. Nakai
- Journal Title
  
  J. Chem. Phys. 124(9)
  
  Pages: 941051-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] molecular orbital theory : Application of M＆oslash;ller-Plesset perturbation theory2006
- Author(s)
  M.Hoshino, H.Nakai
- Journal Title
  
  J. Chem. Phys. 124(19)
  
  Pages: 1941101-10
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : application of Moller-Plesset perturbation theory2006
- Author(s)
  M. Hoshino and H. Nakai
- Journal Title
  
  J. Chem. Phys. 124(19)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling2006
- Author(s)
  K. Miyamoto, M. Hoshino, H. Nakai
- Journal Title
  
  J. Chem. Theory Comp. 2(6)
  
  Pages: 1544-1550
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : core-valence-Rydberg B3LYP2006
- Author(s)
  A. Nakata, Y. Imamura, and H. Nakai
- Journal Title
  
  J. Chem. Phys. 125(6)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Second-order M＆oslash;ller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006
- Author(s)
  M.Kobayashi, T.Akama, H.Nakai
- Journal Title
  
  J. Chem. Phys. 125(20)
  
  Pages: 2041061-9
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : Core-valence-Rydberg B3LYP2006
- Author(s)
  A.Nakata, Y.Imamura, H.Nakai
- Journal Title
  
  J. Chem. Phys. 125(6)
  
  Pages: 0641091-10
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] states : Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals2006
- Author(s)
  Y.Imamura, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 419(1-3)
  
  Pages: 297-303
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Implementation of Surjan's density matrix formulae for calculating MP2 energy2006
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 420
  
  Pages: 250-255
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : Core-valence-Rydberg B3LYP2006
- Author(s)
  A.Nakata, Y.Imamura, H.Nakai
- Journal Title
  
  J. Chem. Phys. 125(6)
  
  Pages: 0641091-10
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Natural atomic orbital based energy density analysis: Implementation and applications2006
- Author(s)
  T. Baba, M. Takeuchi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 424(1-3)
  
  Pages: 193-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method2006
- Author(s)
  K. Sodeyama, K. Miyamoto, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 21(1-3)
  
  Pages: 72-76
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions (II) : Formate adsorption onto a Cu (111) surface2006
- Author(s)
  H.Nakai, Y.Kikuchi
- Journal Title
  
  J. Comput. Chem. 27(8)
  
  Pages: 917-925
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Natural atomic orbital based energy density analysis : Implementation and applications2006
- Author(s)
  T.Baba, M.Takeuchi, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 424(1-3)
  
  Pages: 193-198
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method2006
- Author(s)
  K.Sodeyama, K.Miyamoto, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 421(1-3)
  
  Pages: 72-76
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : Contribution of the first-order rovibration coupling2006
- Author(s)
  K.Miyamoto, M.Hoshino, H.Nakai
- Journal Title
  
  J. Chem. Theory Comp. 2(6)
  
  Pages: 1544-1550
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006
- Author(s)
  M.Kobayashi, T.Akama, H.Nakai
- Journal Title
  
  J. Chem. Phys. 125(20)
  
  Pages: 2041061-9
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : Application of Moller-Plesset perturbation theory2006
- Author(s)
  M.Hoshino, H.Nakai
- Journal Title
  
  J. Chem. Phys. 124(19)
  
  Pages: 1941101-10
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method2006
- Author(s)
  K.Sodeyama, K.Miyamoto, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 421(1-3)
  
  Pages: 72-76
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] "Hybrid exchange-correlation functional for core, valence, and Rydberg excitations2006
- Author(s)
  A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Phys. 125(6)
  
  Pages: 641091-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory2006
- Author(s)
  M. Hoshino, H. Nakai
- Journal Title
  
  J. Chem. Phys. 124(19)
  
  Pages: 1941101-10
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Natural atomic orbital based energy density analysis : Implementation and applications2006
- Author(s)
  T.Baba, M.Takeuchi, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 424(1-3)
  
  Pages: 193-198
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions (II) : Formate adsorption onto a Cu (111) surface2006
- Author(s)
  H.Nakai, Y.Kikuchi
- Journal Title
  
  J. Comput. Chem. 27(8)
  
  Pages: 917-925
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface2006
- Author(s)
  H. Nakai, Y. Kikuchi
- Journal Title
  
  J. Comput. Chem. 27(8)
  
  Pages: 917-925
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Periodic-boundary-condition calculation using Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional : Electronic structure of anatase and rutile TiO22006
- Author(s)
  H.Nakai, J.Heyd, G.E.Scuseria
- Journal Title
  
  J.Comput.Chem.Jpn. 5(1)
  
  Pages: 7-18
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Extension of Energy Density Analysis to Treating Chemical Bonds in Molecules2005
- Author(s)
  H.Nakai, Y.Kikuchi
- Journal Title
  
  J.Theor.Comas.Chem. 4(1)
  
  Pages: 317-332
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Short-time Fourier transform analysis of ab initio molecular dynamics simulation : Collision reaction between CN and C4H62005
- Author(s)
  M.Tamaoki, Y.Yamauchi, H.Nakai
- Journal Title
  
  J.Comp.Chem. 26(5)
  
  Pages: 436-442
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Energy Density Analysis of Kohn-Sham DFT Method and Its Applications2005
- Author(s)
  Y.Kikuchi, Y.Kurabayashi, H.Nakai
- Journal Title
  
  Bull.Soc.Discrete Variational X_α 18(1)
  
  Pages: 7-19
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Isotope effects in the reaction of H+(H2O)2/D+(D2O)2 with acetone/dimethylsulfoxide2005
- Author(s)
  Y.Kawai, Y.Okada, S.Yamaguchi, K.Takeuchi, Y.Yamauchi, H.Nakai
- Journal Title
  
  J.Mass.Spectrom.Soc.Jpn. 53(6)
  
  Pages: 305-308
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives2005
- Author(s)
  H.Nakai, T.Baba
- Journal Title
  
  J.Mol.Struct. 735-736
  
  Pages: 211-216
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] Energy Density Analysis of Embedded Cluster Models for an MgO crystal2005
- Author(s)
  Y.Kawamura, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 410(1-3)
  
  Pages: 64-69
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform : Energy transfer spectrogram2005
- Author(s)
  Y.Yamauchi, H.Nakai
- Journal Title
  
  J.Chem.Phys. 123(3)
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Principal component analysis with energy density of Calophyllum coumarins2005
- Author(s)
  M.Takeuchi, A.Nakata, H.Nakai
- Journal Title
  
  Chem.Lett. 34(6)
  
  Pages: 844-855
- NAID
  10015663774
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives2005
- Author(s)
  H.Nakai, T.Baba
- Journal Title
  
  J.Mol.Struct. 735-736
  
  Pages: 211-216
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] nuclear orbital plus molecular orbital theory' "[J.Chem.Phys.122, 164101 (2005)]2005
- Author(s)
  H.Nakai, M.Hoshino, K.Miyamoto, S.Hyodo
- Journal Title
  
  J.Chem.Phys. 123(23)
  
  Pages: 2371021-2371021
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Synthesis of the pivalamidate-bridged pentanuclear platinum(II, III) linear complexes of Pt-Pt bondings2005
- Author(s)
  K.Matsumoto, S.Arai, M.Ochiai, W.Chen, A.Nakata, H.Nakai
- Journal Title
  
  Inorg.Chem. 44(23)
  
  Pages: 8552-8560
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Practical Performance Assessment of Accompanying Coordinate Expansion Recurrence Relation Algorithm for Computation of Electron Repulsion Integrals2005
- Author(s)
  M.Katouda, M.Kobayashi, H.Nakai
- Journal Title
  
  J.Theor.Comp.Chem. 4(1)
  
  Pages: 139-150
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Elimination of translation and rotational motions in nuclear orbital plus molecular orbital theory2005
- Author(s)
  H.Nakai, M.Hoshino, K.Miyamoto, S.Hyodo
- Journal Title
  
  J.Chem.Phys. 122(22)
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Density functional theory study on the oxidation mechanism of aldehydes as reductants for an electroless deposition process2005
- Author(s)
  M.Shimada, K.Sakata, T.Homma, E.Nakai, T.Osaka
- Journal Title
  
  Electrochemica Acta. 51(5)
  
  Pages: 906-915
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Characterization of strained Si wafer surface by density functional theory analysis2005
- Author(s)
  K.Sakata, T.Homma, H.Nakai, T.Osaka
- Journal Title
  
  Electrochemica Acta. 51(5)
  
  Pages: 1000-1003
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions: H_2, C_2H_2, C_2H_4 and CO adsorption onto Si (100)-(2×1) surface2004
- Author(s)
  H.Nakai, M.Katouda, Y.Kawamura
- Journal Title
  
  J.Chem.Phys. 121(10)
  
  Pages: 4893-4900
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] A hybrid approach combining energy density analysis with the interaction energy decomposition method2004
- Author(s)
  Y.Kawamura, H.Nakai
- Journal Title
  
  J.Comp.Chem. 25(15)
  
  Pages: 1882-1887
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] Ab initio molecular orbital study of the electron emission mechanism of TiCl_3 as a reductant for an electroless deposition process2004
- Author(s)
  T.Shimada, I.Komatsu, T.Homma, H.Nakai, T.Osaka
- Journal Title
  
  Electrochemistry. 72(6)
  
  Pages: 462-465
- NAID
  10012362790
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] New algorithm for the rapid evaluation of electron repulsion integrals: elementary basis algorithm2004
- Author(s)
  H.Nakai, M.Kobayashi
- Journal Title
  
  Chem.Phys.Lett 388(1-3)
  
  Pages: 50-54
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] Energy density analysis of cluster size dependence of surface-molecule interactions: H_2, C_2H_2, C_2H_4 and CO adsorption onto Si (100)-(2×1) surface2004
- Author(s)
  H.Nakai, M.Katouda, Y.Kawamura
- Journal Title
  
  J.Chem.Phys. 121(10)
  
  Pages: 4893-4900
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] New recurrence relations for the rapid evaluation of electron repulsion integrals based on accompanying coordinate expansion formula2004
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Phys. 121(9)
  
  Pages: 4050-4058
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] New algorithm for the rapid evaluation of electron repulsion integrals: elementary basis algorithm2004
- Author(s)
  H.Nakai, M.Kobayashi
- Journal Title
  
  Chem.Phys.Lett 388(1-3)
  
  Pages: 50-54
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] New recurrence relations for the rapid evaluation of electron repulsion integrals based on accompanying coordinate expansion formula2004
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Phys. 121(9)
  
  Pages: 4050-4058
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] Ab initio molecular orbital study of the electron emission mechanism of TiCl3 as a reductant for an electroless deposition process2004
- Author(s)
  T.Shimada, I.Komatsu, T.Homma, H.Nakai, T.Osaka
- Journal Title
  
  Electrochemistry. 72(6)
  
  Pages: 462-465
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Short-time Fourier transformi analysis of ab initio molecular dynamics simulation: collision reaction between N_4^+(NH_3)_2 and NH_32004
- Author(s)
  Y.Yamauchi, H.Nakai, Y.Okada
- Journal Title
  
  J.Chem.Phys. 121(22)
  
  Pages: 11098-11103
- Data Source
  KAKENHI-PROJECT-16655010
[Journal Article] Short-time Fourier transformi analysis of ab initio molecular dynamics simulation: collision reaction between NH_4^+(NH_3)_2 and NH_32004
- Author(s)
  Y.Yamauchi, H.Nakai, Y.Okada
- Journal Title
  
  J.Chem.Phys. 121(22)
  
  Pages: 11098-11103
- Data Source
  KAKENHI-PROJECT-14703005
[Journal Article] A hybrid approach combining energy density analysis with the interaction energy decomposition method2004
- Author(s)
  Y.Kawamura, H.Nakai
- Journal Title
  
  J.Comp.Chem. 25(15)
  
  Pages: 1882-1887
- Data Source
  KAKENHI-PROJECT-16655010
[Presentation] Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations2023
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 有機分子錯体TTF-CAにおける光誘起中性－イオン相転移の非断熱分子動力学シミュレーション2023
- Author(s)
  花田達希，浦谷浩輝，中井浩巳
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 理論・プログラム開発と応用研究2023
- Author(s)
  中井浩巳
- Organizer
  JST科学技術未来戦略ワークショップ『マテリアルイノベーションを実現する先進的計算物質科学』
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] カチオン性イリジウム触媒を用いたβ-置換α,β-不飽和エステルに対するエナンチオ選択的不斉共役付加反応に関する理論的研究2023
- Author(s)
  石丸優樹，髙島千波，柴田高範，中井浩巳
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent updates of DCDFTBMD program: Theory, implementation, and applications2023
- Author(s)
  Hiromi Nakai, Yoshifumi Nishimura
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Application of image recognition methods for chemical experiment images and videos2023
- Author(s)
  Ryosuke Sasaki, Mikito Fujinami, Hiromi Nakai
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Implementation of picuture-change corrected density functional theory based on infinite-order two-component relativistic method into GAMESS program2023
- Author(s)
  Chinami Takashima, Junji Seino, and Hiromi Nakai
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Applicability domain for machine-learned electron correlation model2023
- Author(s)
  Ryo Fujisawa, Mikito Fujinami, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  Asia Pacific Conference of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 理論化学に関する研究動向調査～基礎研究と応用研究～2023
- Author(s)
  中井浩巳
- Organizer
  JSPS学術システム研究センター　化学専門調査班　学術研究動向調査
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 全電子数保存条件と非整数占有数を用いた分割統治型時間依存結合摂動法の開発2023
- Author(s)
  西村龍星，吉川武司，坂田健，中井浩巳
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DCDFTBMDと分子シミュレーションプログラムの接続：大規模量子的経路積分分子動力学計算への展開2022
- Author(s)
  西村好史，中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 研究開発のDXにおいて理論化学・計算化学の果たすべき役割2022
- Author(s)
  中井浩巳
- Organizer
  さきがけ「反応制御」1期生成果報告会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 手で解く量子化学I～RHF, UHF, ROHFを手で解く～2022
- Author(s)
  中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 無限次2成分法におけるLU分解を用いた2電子積分の実装2022
- Author(s)
  髙島千波，中井浩巳
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 汎用原子レベルシミュレータMatlantisを用いた動力学計算による溶液系における動的物性の検証2022
- Author(s)
  森直輝，小野純一，小島隆嗣，中井浩巳
- Organizer
  日本コンピュータ化学会2022年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 複雑反応過程のための選択的量子ナノ反応器分子動力学法の実装と応用2022
- Author(s)
  西村好史, 中井浩巳
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] カチオン性イリジウム触媒を用いた不斉共役付加反応に対する理論的研究2022
- Author(s)
  石丸優樹，髙島千波，中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recently added features in DCDFTBMD program2022
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  New Horizons in Scientific Software: THE NEW COLLABORATIVE PLATFORM GOES LIFE (NHISS2022)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 非在来型反応場のシミュレーションに基づく理論設計2022
- Author(s)
  中井浩巳
- Organizer
  環境省PJキックオフ会議・検討会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Assessment and improvement of machine-learned electron correlation model based on applicability domain determination2022
- Author(s)
  Ryo Fujisawa, Yasuhiro Ikabata, Mikito Fujinami, Junji Seino, Hiromi Nakai
- Organizer
  China-Japan-Korea Workshop on Theoretical and Computational Chemistry (CJK-WTCC-V)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] SARS-CoV-2メインプロテアーゼを対象としたハイブリッド型in-silico創薬研究2022
- Author(s)
  小清水初花，小野純一，福西快文，中井浩巳
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 汎用原子レベルシミュレータMatlantisと波動関数理論および密度汎関数理論による分子物性の比較検証2022
- Author(s)
  大島玲生，髙島千波，藤波美起登，中嶋裕也，中井浩巳
- Organizer
  日本コンピュータ化学会2022年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Acceleration of local unitary transformation method by utilizing database of atomic two-electron integrals2022
- Author(s)
  Chinami Takashima, Junji Seino,　Hiromi Nakai
- Organizer
  China-Japan-Korea Workshop on Theoretical and Computational Chemistry (CJK-WTCC-V)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] ケギン型ポリオキソメタレートへのプロトン吸着における支配因子の理論化学的検討2022
- Author(s)
  秋山広夢，三瓶大志，山口正浩，髙島千波，中井浩巳，小河脩平，上田忠治，関根泰
- Organizer
  長野大会（第52回石油・石油化学討論会）
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 非整数占有数を用いた分割統治型時間依存結合摂動法の開発2022
- Author(s)
  西村龍星，吉川武司，中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 量子化学と熱力学・速度論・ダイナミクス～真の理論化学と実験化学の共同研究のために～2022
- Author(s)
  中井浩巳
- Organizer
  JSTさきがけ「反応制御」北大サイトビジット・フロンティア化学教育研究センター講演会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] SARS-CoV-2メインプロテアーゼに対する量子分子動力学法に基づくin silico創薬研究2022
- Author(s)
  小野純一，小清水初花，福西快文，中井浩巳
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 物体検出と行動認識を用いた化学実験の画像認識に関する数値検証2022
- Author(s)
  佐々木良輔，藤波美起登，中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Bacteriorhodopsin utilizes hydronium and hydroxide ions for proton pumping2022
- Author(s)
  Junichi Ono, Minori Imai, Toshiaki Takemura, Chika Okada, Hiromi Nakai
- Organizer
  19th International Conference on Retinal Proteins (ICRP19)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Picture-change corrected relativistic density functional theory2022
- Author(s)
  Hiromi Nakai
- Organizer
  The 10th Molecular Quantum Mechanics (MQM) conference
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 高効率電子相関計算のための2電子相互作用に対するHess法の拡張2022
- Author(s)
  大島玲生，髙島千波，中井浩巳
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 時間依存密度汎関数強束縛法と機械学習を用いた色素増感太陽電池のための色素分子の探索2022
- Author(s)
  藤波美起登，清水伊織，Feng Wang，中井浩巳
- Organizer
  第45回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 量子化学計算／材料開発のための構造・反応性・物性の理論評価2022
- Author(s)
  中井浩巳
- Organizer
  計算材料科学連続セミナー・化学材料第1シリーズ
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection2022
- Author(s)
  Hiromi Nakai
- Organizer
  12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 非在来型反応場のシミュレーションに基づく理論設計～相互理解のための過去研究の紹介～2022
- Author(s)
  中井浩巳，小野純一，藤波美起登，藤澤遼
- Organizer
  環境省PJ 第1回A2-BC1合同研究会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 化学実験画像データセットの作成と物体検出の数値検証2022
- Author(s)
  佐々木良輔，藤波美起登，中井浩巳
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Nanoscale Excited-State Dynamics Simulations Using Semiempirical Quantum Chemical Calculations and Reduced-Scaling Approaches2022
- Author(s)
  Hiroki Uratani, Hiromi Nakai
- Organizer
  China-Japan-Korea Workshop on Theoretical and Computational Chemistry (CJK-WTCC-V)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] SARS-CoV-2メインプロテアーゼの共有結合阻害剤開発に向けたハイブリッド型in-silico創薬研究2022
- Author(s)
  小清水初花，小野純一，福西快文，中井浩巳
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Fo回転分子モーターにおけるプロトン伝導機構解明に向けた量子的分子動力学計算の適用2022
- Author(s)
  広本拓麻，パーキン暖，神山幸成，大貫隼，小野純一，西村好史，中井浩巳，高野光則
- Organizer
  日本物理学会第77回年次大会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] SARS-CoV-2メインプロテアーゼの新規共有結合阻害剤の開発に向けたハイブリッド型in silico創薬2022
- Author(s)
  小清水初花，小野純一，福西快文，中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 非局在化した励起状態を扱えるスケーラブルなEhrenfest動力学手法の開発2022
- Author(s)
  浦谷浩輝，中井浩巳
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Reduced-scaling nonadiabatic molecular dynamics techniques in the framework of density-functional tight binding2022
- Author(s)
  Hiroki Uratani, Hiromi Nakai
- Organizer
  12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 手で解く量子化学II～CID, MP2, CCDを手で解く～2022
- Author(s)
  大島玲生，中井浩巳
- Organizer
  第12回量子化学スクール
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] スピン軌道相互作用を考慮した時間依存密度汎関数強束縛法の実装2022
- Author(s)
  大野彰太，浦谷浩輝，中井浩巳
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 量子分子動力学法によるSARS-CoV-2メインプロテアーゼ阻害薬の反応機構の解明2022
- Author(s)
  小野純一，小清水初花，福西快文，中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] ジェミナル型固有関数によるResolution of Identity近似2022
- Author(s)
  大島玲生，髙島千波，中井浩巳
- Organizer
  日本コンピュータ化学会2022年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 非在来型反応場のシミュレーションに基づく理論設計2022
- Author(s)
  中井浩巳
- Organizer
  環境省PJ 第3回A2-BC1合同研究会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光活性イエロータンパク質の光異性化過程に対する量子的分子動力学シミュレーション2022
- Author(s)
  石田賢亮，西村好史，吉川武司，中井浩巳
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 物体検出と行動認識を用いた化学実験の画像認識に関する数値検証2022
- Author(s)
  佐々木良輔，藤波美起登，中井浩巳
- Organizer
  第45回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 機械学習型電子相関モデルの開殻系への拡張2022
- Author(s)
  藤澤遼，藤波美起登，清野淳司，中井浩巳
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] k最近傍法とアンサンブル学習を用いた機械学習型電子相関モデルの適用領域判定手法2021
- Author(s)
  藤澤遼，五十幡康弘，藤波美起登，清野淳司，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 富岳での大規模計算に向けた量子分子動力学シミュレーションプログラムDCDFTBMDの高度化2021
- Author(s)
  西村好史，中井浩
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンのプロトン輸送ダイナミクスに関する理論的研究 (3)2021
- Author(s)
  竹村俊晃，小野純一，西村好史，中井浩巳
- Organizer
  第8回HPCIシステム利用研究課題成果報告会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DX時代の理論化学2021
- Author(s)
  中井浩巳
- Organizer
  理論化学会　第1回産学連携シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] スピン反転凍結軌道解析を用いた円錐交差構造における支配因子の理論的解明とその応用2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  日本コンピュータ化学会2021年春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発2021
- Author(s)
  高梨倫哉，吉川武司，中井浩巳
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] CO2化学吸収法に対するアミン混合溶液の理論設計2021
- Author(s)
  清水伊織, 長門澄香, 藤波美起登, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 第一原理計算と速度論解析による触媒反応設計2021
- Author(s)
  中井浩巳
- Organizer
  ESICB　第18回公開シンポジウム
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Spin-flip型密度汎関数強束縛法のダイナミクスシミュレーションへの拡張及び光活性タンパク発色団の光異性化への応用2021
- Author(s)
  森岡俊貴, 浦谷浩輝, 吉川武司, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent developments in divide-and-conquer density functional tight-binding method2021
- Author(s)
  Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開2021
- Author(s)
  中井浩巳，西村好史，吉川武司，浦谷浩輝，五十幡康弘，河本奈々，稲森真由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型密度汎関数強束縛メタダイナミクスによるSARS-CoV-2メインプロテアーゼの切断反応機構の解明2021
- Author(s)
  小清水初花，小野純一，福西快文，中井浩巳
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 大規模量子メタダイナミクス法によるSARS-CoV-2メインプロテアーゼの酵素反応機構の解明2021
- Author(s)
  小清水初花，小野純一，福西快文，中井浩巳
- Organizer
  第35回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 新規元素置換ペンタレン誘導体の合成および性質2021
- Author(s)
  菓子田淳輝, 庄子良晃, 五十幡康弘, 高秀雄, 酒井隼人, 羽曾部卓, 中井浩巳, 福島孝典
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 石炭の熱分解過程に対するDC-DFTB-MDシミュレーション2021
- Author(s)
  中村崇玖, 西村好史, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型励起状態計算に基づく非断熱分子動力学法：凝縮系における無輻射失活過程への展開2021
- Author(s)
  浦谷浩輝，森岡俊貴，吉川武司，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Large-scale excited-state nonadiabatic molecular dynamics simulations with divide-and-conquer approach2021
- Author(s)
  Hiroki Uratani, Toshiki Morioka, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  第36回化学反応討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent developments in DCDFTBMD program2021
- Author(s)
  Hiromi Nakai
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Quantum molecular dynamics simulations for diffusion processes in concentrated electrolyte solutions for sodium-ion batteries2021
- Author(s)
  Junichi Ono, Yuta Tsuchiya, Hiromi Nakai
- Organizer
  Materials Research Meeting 2021 (MRM2021)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] CeO2表面におけるNO-CO反応に対する遷移金属置換効果の理論的解析2021
- Author(s)
  藤代天佑, 小野純一, 中井浩巳
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 大規模量子化学計算プログラムDCDFTBMDの富岳における性能評価2021
- Author(s)
  西村好史，中井浩巳
- Organizer
  第8回HPCIシステム利用研究課題成果報告会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] SARS-CoV-2メインプロテアーゼのプロトン化状態に関する量子分子動力学シミュレーション2021
- Author(s)
  小野純一，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Picture-change-corrected relativistic density functional theory based on transformation of density operator and density matrix2021
- Author(s)
  Yasuhiro Ikabata, Toni M. Maier, Junji Seino, Hiromi Nakai
- Organizer
  Pacifichem2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 富岳での大規模計算に向けた量子分子動力学シミュレーションプログラムDCDFTBMDの高度化2021
- Author(s)
  西村好史，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Grid-to-grid type machine-learned quantum chemistry2021
- Author(s)
  Hiromi Nakai
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 機械学習を用いた価電子の相関エネルギー予測2020
- Author(s)
  藤澤遼, 五十幡康弘, 清野淳司, 吉川武司, 中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 理論化学から見たレチナール蛋白質の魅力2020
- Author(s)
  中井浩巳
- Organizer
  日本化学会第100春季大会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型励起状態計算に基づく大規模非断熱分子動力学手法の開発2020
- Author(s)
  浦谷浩輝，中井浩巳
- Organizer
  分子科学会オンライン討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型密度汎関数強束縛メタダイナミクス計算の高効率化とバクテリオロドプシンのプロトン輸送への応用2020
- Author(s)
  小野純一, 竹村俊晃, 西村好史, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 量子化学計算による金属錯体における形式酸化数の解釈2020
- Author(s)
  佐藤稔也, 清野淳司, 中井浩巳
- Organizer
  第43回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分子動画に基づく全量子分子動力学法によるバクテリオロドプシンのプロトン貯蔵、放出および拡散過程に関する理論的研究2020
- Author(s)
  竹村俊晃, 小野純一, 西村好史, 中井浩巳
- Organizer
  分子科学会オンライン討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンの分子動画に基づく全量子分子動力学シミュレーションを用いたプロトン放出機構の解明2020
- Author(s)
  竹村俊晃, 小野純一, 西村好史, 中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型ユニタリー変換結合クラスター（DC-UCC）計算のための量子アルゴリズムの開発2020
- Author(s)
  高梨倫哉, 吉川武司, 中井浩巳
- Organizer
  日本コンピュータ化学会2020年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] オンライン機械学習に基づくDFT汎関数構築システムの開発2020
- Author(s)
  清野淳司, 中井浩巳
- Organizer
  第43回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 無限次2成分法に基づくPicture Change補正密度汎関数理論のGAMESSへの実装2020
- Author(s)
  高島千波, 清野淳司,中井浩巳
- Organizer
  日本コンピュータ化学会2020年秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 形式酸化数の量子化学的解釈2020
- Author(s)
  佐藤稔也, 清野淳司, 中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 難燃性濃厚電解液におけるNaイオン拡散の理論的解析2020
- Author(s)
  土屋佑太, 小野純一, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型密度汎関数強束縛分子動力学・メタダイナミクス計算の階層的並列化2020
- Author(s)
  西村好史, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 機械学習型電子相関モデルの開発 : 凍結内殻近似の適用2020
- Author(s)
  藤澤遼, 五十幡康弘, 清野淳司, 吉川武司, 中井浩巳
- Organizer
  分子科学会オンライン討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Relativistic Local Hybrid Functionals and their Impact on 1s Core Orbital Energies2020
- Author(s)
  T. M. Maier, Y. Iakabata, H. Nakai
- Organizer
  13th Workshop on Modern Methods in Quantum Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17F17818
[Presentation] 分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法～ユビキタス(遍在的)なプロトンを理解する～2020
- Author(s)
  中井浩巳
- Organizer
  東北大学「スパコンプロフェッショナル」
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 2成分相対論におけるPicture Change補正法のGAMESSへの実装2020
- Author(s)
  高島千波, 清野淳司, 中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型励起状態計算に基づく凝縮系非断熱分子動力学シミュレーション手法の開発と応用2020
- Author(s)
  浦谷浩輝, 森岡俊貴, 吉川武司, 中井浩巳
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] CDFTBMD: Divide-and-conquer density functional tight-binding program for huge-system quantum mechanical molecular dynamics simulations2020
- Author(s)
  Hiromi Nakai, Yoshifumi Nishimura
- Organizer
  New Horizons in Scientific Software -From Legacy Codes to Modular Environments (NHISS 2020)
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Long-time quantum molecular dynamics simulations based on divide-and-conquer density-functional tight-binding method for sodium-ion transport in electrolyte solutions2019
- Author(s)
  Junichi Ono, Chien-Pin Chou, Hiromi　Nakai
- Organizer
  CECAM-Workshop ”Thinking outside the box-beyond machine learning for quantum chemistry”
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on(100)-γーAl2O3 Surface2019
- Author(s)
  Aditya W.Sakti , Chien -Pin Chou, Hiromi　Nakai
- Organizer
  CECAM-Workshop ”Thinking outside the box-beyond machine learning for quantum chemistry”
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Acceleration of divide-and-conquer density tight-binding method on GPU2019
- Author(s)
  Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  GTC２０１９
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 円錐交差構造の電子状態に関する知見の探索とその応用2019
- Author(s)
  稲森真由、五十幡康弘、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンの高速分子動画に基づく全量子MDシミュレーション2019
- Author(s)
  小野純一、今井みの莉、岡田千果、西村好史、中井浩巳
- Organizer
  新学術領域研究「高速分子動画」キックオフミーティング・膜タンパク質研究会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on(100)-γーAl2O3 Surface2019
- Author(s)
  Aditya W.Sakti , Chien-Pin Chou, Hiromi　Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] ペロブスカイト太陽電池材料におけるポーラロン形成の量子的分子動力学シミュレーション2019
- Author(s)
  浦谷浩輝、周健斌、中井浩巳
- Organizer
  日本コンピュータ化学会2019年春季大会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Practical excited-state simulation of thousands of atoms2019
- Author(s)
  Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Theoretical Analyses of Condensed-Phase Chemical Reactions Based on Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Simulations2019
- Author(s)
  中井浩巳
- Organizer
  第35回化学反応討論会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Relativistic 1s Core Orbital Shifts using Local Hybrid Functionals2019
- Author(s)
  T. M. Maier, Y. Iakabata, H. Nakai
- Organizer
  10th congress of the International Society of Theoretical Chemical Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17F17818
[Presentation] バクテリオロドプシンのプロトン貯蔵・放出過程に関するDC-DFTB-MDシミュレーション2019
- Author(s)
  竹村俊晃、小野純一、西村好史、中井浩巳
- Organizer
  第33回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Density-Functional Tight-Binding Study on Oxygen Vacancy Diffusion in Ceria Systems2019
- Author(s)
  Aditya W.Sakti , Chien -Pin Chou, Hiromi　Nakai
- Organizer
  Materials Research Meeting 2019(MRM2019)
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Hierarchical parallelization of DFTB simulations with DCDFTBMD2019
- Author(s)
  Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  CECAM-Workshop ”Thinking outside the box-beyond machine learning for quantum chemistry”
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] GPGPUに基づく分割統治型密度汎関数強束縛法の高速化2019
- Author(s)
  吉川武司、中井浩巳
- Organizer
  物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の新展開」
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] How Can Artificial Intelligence Help Quantum Chemists?2019
- Author(s)
  Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] データ科学と理論・計算化学の融合2019
- Author(s)
  中井浩巳
- Organizer
  日本化学会　第９９春季年会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Local Hybrid Functionals for Relativistic 1s Core Orbital Shifts2019
- Author(s)
  T. M. Maier, Y. Iakabata, H. Nakai
- Organizer
  18th International Conference on Density-Functional Theory and its Applications
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17F17818
[Presentation] Divide-and-conquer DFTB-MD simulations of polaron formation process in a lead halide perovskite material2019
- Author(s)
  Hiroki Uratani, Chien-Pin Chou, Hiromi　Nakai
- Organizer
  10th congress of the International Society of Theoretical Chemical Physics(ISTCP-X)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Mg-MOF-74による二酸化炭素固定化反応のDFTB-MD, MetaDシミュレーション2019
- Author(s)
  土屋佑太、周健斌、Aditya W.Sakti 、中井浩巳
- Organizer
  第33回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Key factor of S0/S1 minimum energy conical intersection2019
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 長距離補正法に基づく分割統治型時間依存密度汎関数強束縛法の開発と光異性化への応用2019
- Author(s)
  河本奈々、吉川武司、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Linear-scaling divide-and-conquer finite-temperature self-consistent field for static correlation systems2019
- Author(s)
  Takeshi Yoshikawa,Toshiki Doi, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Large-scale quantum-mechanical molecular dynamics simulations of polaron formation process in a lead halide perovskite material using divide-and-conquer type density-functional tight-binding method2019
- Author(s)
  Hiroki Uratani, Chien-Pin Chou, Hiromi　Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 密度汎関数強束縛法によるPhナノクラスター上のNO解離過程の理論的解析2019
- Author(s)
  中村崇玖、周健斌、吉川武司、大越昌樹、小野純一、Aditya　Wibawa　Sakti、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンのプロトン貯蔵・放出過程に関する大規模量子的分子動力学シミュレーション2019
- Author(s)
  竹村俊晃、小野純一、西村好史、中井浩巳
- Organizer
  第9回CSJ化学フェスタ2019
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent Development of Automatized Density-Functional Tight-Binding Parameterization for Metal-Containing Systems2019
- Author(s)
  Chien-Pin Chou, Aditya W.Sakti , Hiromi　Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Recent Development of Automatized Density-Functional Tight-Binding Parameterization for Metal-Containing Systems2019
- Author(s)
  Chien-Pin Chou, Hiromi　Nakai
- Organizer
  計算物質科学人材育成コンソーシアム(PCoMS）シンポジウム＆計算物質科学スパコン共用事業報告会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Clarification of proton transfer reactions in photoreceptive proteins using large-scale quantum molecular dynamics simulations2019
- Author(s)
  Junichi Ono, Chika Okada, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  第57回日本生物物理学会年会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型密度汎関数強束縛法によるペロブスカイト太陽電池材料におけるポーラロン形成動力学シミュレーション2019
- Author(s)
  浦谷浩輝、周健斌、中井浩巳
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DC-DFTB-MD法によるバクテリオロドプシンの長距離プロトン移動反応の理論的解析2019
- Author(s)
  小野純一、岡田千果、西村好史、中井浩巳
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 大規模単参照型静的相関手法の開発2019
- Author(s)
  土井俊輝、吉川武司、中井浩巳
- Organizer
  日本化学会　第９９春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 鉛ハライドペロブスカイト材料におけるポーラロン形成過程の量子分子動力学シミュレーション2019
- Author(s)
  浦谷浩輝、周健斌、中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光受容タンパク質の光励起プロトンダイナミクスの研究2019
- Author(s)
  吉川武司、河本奈々、小野純一、今井みの莉、中井浩巳
- Organizer
  第6回「京」を中核とするHPCIシステム利用研究課題成果報告会ースーパーコンピュータ「富岳」の胎動、計算科学、ＡＩの融合に向けてー
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Large-scale quantum-mechanical molecular dynamics simulations for the long-distance proton transfer in bacteriorhodopsin2019
- Author(s)
  Junichi Ono, Chika Okada, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists(APATCC2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Artificial Intelligence for Quantum Chemistry2018
- Author(s)
  Hiromi Nakai
- Organizer
  ７th JCS symposium 2018
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 表面触媒反応に対する大規模シミュレーション2018
- Author(s)
  中井　浩巳
- Organizer
  2018年日本表面真空学会学術講演会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治型時間依存密度汎関数強束縛法に基づく大規模励起状態ダイナミクス2018
- Author(s)
  河本奈々，吉川武司，小野純一，中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] What is the Best Choice of Embedding-Fragmentation Scheme for Practical Quantum Chemical Simulation?2018
- Author(s)
  Hiromi Nakai
- Organizer
  16th International Congress of Quantum Chemistry (16-ICQC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 分割統治法に基づく有限温度型単参照静的相関手法の開発2018
- Author(s)
  土井俊輝、吉川武司、中井浩巳
- Organizer
  日本コンピュータ化学会2018秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 計算化学とインフォマティクスに関する基礎講座2018
- Author(s)
  中井　浩巳
- Organizer
  顔料物性講座
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンの長距離プロトン移動過程に対するDC-DFTB-MDシミュレーション2018
- Author(s)
  岡田千果，小野純一，西村好史，中井浩巳
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンのプロトン輸送ダイナミクスに関する理論的研究2018
- Author(s)
  小野純一，今井みの莉，西村好史，中井浩巳
- Organizer
  第5回「京」を中核とするHPCIシステム利用研究課題成果報告会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Density-Functional Tight-Binding Parameterization: Accumulated Wisdom and New Directions2018
- Author(s)
  周建斌，中井浩巳
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 密度汎関数強束縛法に基づくペロブスカイト太陽電池におけるキャリア特性の研究2018
- Author(s)
  浦谷浩輝, 周建斌, 中井浩巳
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Density-Functional Tight-Binding Metadynamics Study of Carbonaceous Species Diffusion on (100)-γ-Al2O3 Surface2018
- Author(s)
  Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 元素戦略のための相対論的量子化学2018
- Author(s)
  中井浩巳
- Organizer
  MEXT-JST 元素戦略合同シンポジウム～元素戦略研究の歩みと今後～
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 円錐交差構造における電子状態に関する理論的研究2018
- Author(s)
  稲森真由, 五十幡康弘, 王祺, 中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] ポテンシャルエネルギー曲面の交差構造に関する理論的研究2018
- Author(s)
  稲森真由, 五十幡康弘, 王祺, 中井浩巳
- Organizer
  日本コンピュータ化学会２０１８春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Development of large-scale excited-state calculation method and applied research on photoactive yellow protein2018
- Author(s)
  Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Hiromi Nakai
- Organizer
  第５６回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DC-DFTB-MDプログラムの公開2018
- Author(s)
  中井浩巳、西村好史、吉川武司
- Organizer
  日本コンピュータ化学会2018秋季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] DC-DFTB-MDプログラムの開発と公開2018
- Author(s)
  西村好史，吉川武司，中井浩巳
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Large-scale quantum-mechanical molecular dynamics simulations for the primary proton transfer in bacteriorhodopsin2018
- Author(s)
  Junichi Ono, Minori Imai, Yoshifumi Nishimura, Hiromi Nakai
- Organizer
  第５６回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Divide-and-conquer-based higher-order electron-correlation methods2018
- Author(s)
  Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  16th International Congress of Quantum Chemistry (16-ICQC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 光受容タンパク質の機構解明に向けた分割統治型時間依存密度汎関数強束縛法の開発2018
- Author(s)
  河本奈々，吉川武司，小野純一，中井浩巳
- Organizer
  日本コンピュータ化学会２０１８春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] バクテリオロドプシンの1段階目のプロトン移動過程に対するDC-DFTB-MDシミュレーション2018
- Author(s)
  小野純一，今井みの莉，西村好史，中井浩巳
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] Development of picture-change corrected relativistic density functional theory2018
- Author(s)
  Yasuhiro Ikabata, Takuro Oyama, Masao Hayami, Junji Seino, Hiromi Nakai
- Organizer
  16th International Congress of Quantum Chemistry (16-ICQC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] メタダイナミクスに基づく重み付きヒストグラム解析法の開発とシクロファン異性化反応への応用2018
- Author(s)
  小野純一，西村好史，黄毅聰，鹿又宣弘，中井浩巳
- Organizer
  日本コンピュータ化学会２０１８春季年会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 有限温度における時間依存密度汎関数法の開発2018
- Author(s)
  土井俊輝，吉川武司，中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 大規模化学反応シミュレーション手法の実現に向けて～分割統治型密度汎関数強束縛分子動力学（DC-DFTB-MD）法の開発と応用～2018
- Author(s)
  中井　浩巳
- Organizer
  東工大講演会
- Invited
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 電子実験ノートとAIの連携で生まれるもの2018
- Author(s)
  中井浩巳
- Organizer
  日本化学会第98春季年会特別企画「研究記録作成の重要性とアカデミアでの電子実験ノート活用の提案」
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 重み付きヒストグラム解析法のメタダイナミクスへの拡張とシクロファン異性化反応への応用2018
- Author(s)
  小野純一，西村好史，黄毅聰，鹿又宣弘，中井浩巳
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05264
[Presentation] 元素戦略のための相対論的量子化学2018
- Author(s)
  中井浩巳
- Organizer
  MEXT-JST 元素戦略合同シンポジウム～元素戦略研究の歩みと今後～
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Large-Scale Chemical Reaction Simulations by Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Method2017
- Author(s)
  H. Nakai
- Organizer
  2017 Korea-Japan Molecular Science Symposium ‘Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes’
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method2017
- Author(s)
  Hiromi Nakai
- Organizer
  17th International Conference on Density-Functional Theory and its Applications (DFT2017)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Chemical Reaction Simulations on CO2 Chemical Absorption Process2017
- Author(s)
  H. Nakai
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Quantum Chemistry Meets Artificial Intelligence2017
- Author(s)
  Hiromi Nakai
- Organizer
  Eighth Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 8)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Chemical Reaction Simulations treated by Linear-Scaling Divide-and-Conquer type Density-Functional based Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method2017
- Author(s)
  Hiromi Nakai
- Organizer
  253rd ACS National Meeting & Exposition
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method2017
- Author(s)
  H. Nakai
- Organizer
  17th International Conference on Density-Functional Theory and its Applications (DFT2017)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] インフォマティクスとの融合による理論化学研究の推進2017
- Author(s)
  中井浩巳
- Organizer
  日本化学会関東支部主催講演会「マテリアルズ・インフォマティクスとAIを用いたものづくり」
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] データ科学は理論化学に何をもたらすか2017
- Author(s)
  中井浩巳
- Organizer
  日本コンピュータ化学会2017秋季年会プレシンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] データ科学は理論化学に何をもたらすか2017
- Author(s)
  中井浩巳
- Organizer
  日本コンピュータ化学会2017秋季年会プレシンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Chemical Reaction Simulations treated by Linear-Scaling Divide-and-Conquer type Density-Functional based Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method2017
- Author(s)
  H. Nakai
- Organizer
  253rd ACS National Meeting & Exposition
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Chemical Reaction Simulations on CO2 Chemical Absorption Process2017
- Author(s)
  Hiromi Nakai
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Quantum Chemistry Meets Artificial Intelligence2017
- Author(s)
  H. Nakai
- Organizer
  Eighth Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 8)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] インフォマティクスとの融合による理論化学研究の推進2017
- Author(s)
  中井浩巳
- Organizer
  日本化学会関東支部主催講演会「マテリアルズ・インフォマティクスとAIを用いたものづくり」
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Large-Scale Chemical Reaction Simulations by Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Method2017
- Author(s)
  Hiromi Nakai
- Organizer
  2017 Korea-Japan Molecular Science Symposium ‘Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes’
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Development of linear-scaling divide-and-conquer based density-functional tight-binding (DC-DFTB) method suitable for massively parallel computation2016
- Author(s)
  Hiromi Nakai
- Organizer
  Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
- Place of Presentation
  Kaohsiung, Taiwan
- Year and Date
  2016-01-27
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of linear-scaling divide-and-conquer based density-functional tight-binding (DC-DFTB) method suitable for massively parallel computatio2016
- Author(s)
  Hiromi Nakai
- Organizer
  Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
- Place of Presentation
  Kaohsiung, Taiwan
- Year and Date
  2016-01-27
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 材料機能設計における電子論計算の限界とこれから2016
- Author(s)
  中井浩巳
- Organizer
  第2回元素戦略プロジェクト・大型研究施設連携シンポジウム
- Place of Presentation
  東京
- Year and Date
  2016-01-22
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Recent Advances of DC-DFTB-K Program2016
- Author(s)
  H. Nakai
- Organizer
  International CECAM-Workshop~Approximate quantum methods in the ab initio world
- Place of Presentation
  Beijing Computational Science Research Center (CSRC), Beijing, China
- Year and Date
  2016-11-06
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 周期表を網羅する線形スケーリングな相対論的量子2016
- Author(s)
  中井浩巳
- Organizer
  日本化学会第96春季年会 (2016)
- Place of Presentation
  同志社大学京田辺キャンパス
- Year and Date
  2016-03-25
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Divide-and-conquer density-functional tight-binding molecular-dynamics (DC-DFTB-MD) simulations for nano-scale chemical reaction systems2016
- Author(s)
  H. Nakai
- Organizer
  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex System
- Place of Presentation
  Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 分割統治（DC）法の理論と応用2016
- Author(s)
  中井浩巳
- Organizer
  近畿化学協会コンピュータ化学部会例会(講演会)
- Place of Presentation
  大阪産業創造館(大阪)
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Theoretical study on CO2 chemical absorption process2016
- Author(s)
  H. Nakai
- Organizer
  Thai-Japan Symposium in Chemistry
- Place of Presentation
  Chiang Mai University, Chiang Mai, Thailand
- Year and Date
  2016-11-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Theoretical study on CO2 chemical absorption process2016
- Author(s)
  H. Nakai
- Organizer
  Thai-Japan Symposium in Chemistry
- Place of Presentation
  Chiang Mai, Thailand
- Year and Date
  2016-11-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Divide-and-conquer density-functional tight-binding molecular-dynamics (DC-DFTB-MD) simulations for nano-scale chemical reaction systems2016
- Author(s)
  H. Nakai
- Organizer
  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Linear-scaling method for nonlocal excited states by dynamical polarizability computations2016
- Author(s)
  H. Nakai
- Organizer
  9th Congress of the International Society for Theoretical Chemical Physics(ISTCP-IX)
- Place of Presentation
  Grand Forks, North Dakota, USA
- Year and Date
  2016-07-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Chemical reaction simulations of large systems2016
- Author(s)
  H. Nakai
- Organizer
  VISTEC Symposium on Novel Chemistry and Engineering
- Place of Presentation
  Rayong, Thailand
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 理論化学の最近の発展～個人的な視点から2016
- Author(s)
  中井浩巳
- Organizer
  東北大学理学部化学教室一般雑誌会
- Place of Presentation
  東北大学(仙台)
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Nuclear orbital plus molecular orbital (NOMO) theory: Overview and recent progress2016
- Author(s)
  H. Nakai
- Organizer
  9th Workshop on Mathematical Methods for Ab Initio Quantum Chemistry (MMAIQC 9)
- Place of Presentation
  Nice, France
- Year and Date
  2016-07-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Recent Advances of DC-DFTB-K Program2016
- Author(s)
  H. Nakai
- Organizer
  International CECAM-Workshop~Approximate quantum methods in the ab initio world
- Place of Presentation
  Beijing Computational Science Research Center (CSRC), Beijing, China
- Year and Date
  2016-11-06
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)シミュレーション2016
- Author(s)
  中井浩巳
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学豊中キャンパス(大阪)
- Year and Date
  2016-11-30
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 分割統治（DC）法の理論と応用2016
- Author(s)
  中井浩巳
- Organizer
  近畿化学協会コンピュータ化学部会例会(講演会)
- Place of Presentation
  大阪産業創造館(大阪)
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)シミュレーション2016
- Author(s)
  中井浩巳
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学豊中キャンパス(大阪)
- Year and Date
  2016-11-30
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of divide-and-conquer type density-functional tight-binding molecular dynamics (DC-DFTB-MD) method and its applications to chemical reaction simulations of large systems2016
- Author(s)
  H. Nakai
- Organizer
  The 2016 Conference of Theory and Application of Computational Chemistry (TACC2016)
- Place of Presentation
  Seattle, Washington, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Harmonic solvation model (HSM) to evaluate condensed-phase thermochemistry by quantum chemical calculation2016
- Author(s)
  H. Nakai
- Organizer
  2016 Canadian Symposium on Theoretical and Computational Chemistry (CSTCC2016)
- Place of Presentation
  Regina, Canada
- Year and Date
  2016-07-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of divide-and-conquer type density-functional tight-binding molecular dynamics (DC-DFTB-MD) method and its applications to chemical reaction simulations of large systems2016
- Author(s)
  H. Nakai
- Organizer
  The 2016 Conference of Theory and Application of Computational Chemistry (TACC2016)
- Place of Presentation
  Seattle, Washington, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Computational study on CO2 chemical absorption process2016
- Author(s)
  H. Nakai
- Organizer
  2016 International Congress for Innovation in Chemistry (PERCH-CIC Congress IX)
- Place of Presentation
  Pattaya, Thailand
- Year and Date
  2016-06-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 理論化学の最近の発展～個人的な視点から2016
- Author(s)
  中井浩巳
- Organizer
  東北大学理学部化学教室一般雑誌会
- Place of Presentation
  東北大学(仙台)
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Linear-scaling method for nonlocal excited states by dynamical polarizability computations2016
- Author(s)
  H. Nakai
- Organizer
  9th Congress of the International Society for Theoretical Chemical Physics(ISTCP-IX)
- Place of Presentation
  Grand Forks, North Dakota, USA
- Year and Date
  2016-07-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 材料機能設計における電子論計算の限界とこれから2016
- Author(s)
  中井浩巳
- Organizer
  第2回元素戦略プロジェクト・大型研究施設連携シンポジウム
- Place of Presentation
  東京
- Year and Date
  2016-01-21
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Nuclear orbital plus molecular orbital (NOMO) theory: Overview and recent progress2016
- Author(s)
  H. Nakai
- Organizer
  9th Workshop on Mathematical Methods for Ab Initio Quantum Chemistry (MMAIQC 9)
- Place of Presentation
  Nice, France
- Year and Date
  2016-07-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Harmonic solvation model (HSM) to evaluate condensed-phase thermochemistry by quantum chemical calculation2016
- Author(s)
  H. Nakai
- Organizer
  2016 Canadian Symposium on Theoretical and Computational Chemistry (CSTCC2016)
- Place of Presentation
  Regina, Canada
- Year and Date
  2016-07-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Computational study on CO2 chemical absorption process2016
- Author(s)
  H. Nakai
- Organizer
  2016 International Congress for Innovation in Chemistry (PERCH-CIC Congress IX)
- Place of Presentation
  Pattaya, Thailand
- Year and Date
  2016-06-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Chemical reaction simulations of large systems2016
- Author(s)
  H. Nakai
- Organizer
  VISTEC Symposium on Novel Chemistry and Engineering
- Place of Presentation
  Rayong, Thailand
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 周期表を網羅する線形スケーリングな相対論的量子2016
- Author(s)
  中井浩巳
- Organizer
  日本化学会第96春季年会 (2016)
- Place of Presentation
  同志社大学京田辺キャンパス
- Year and Date
  2016-03-25
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 理論開発とプログラム開発2015
- Author(s)
  中井浩巳
- Organizer
  第2回電子状態理論シンポジウム
- Place of Presentation
  早稲田大学
- Year and Date
  2015-11-07
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Novel Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015
- Author(s)
  Hiromi Nakai
- Organizer
  Mini-symposium at Sungkyunkwan University (SKKU)
- Place of Presentation
  Suwon, Korea
- Year and Date
  2015-04-22
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Quantum Chemical Approach for Condensed-Phase Thermochemistry: Harmonic Solvation Model (HSM)2015
- Author(s)
  Hiromi Nakai
- Organizer
  Recent advances in electronic structure theory (RAEST2015: ICQC-2015 Satellite)
- Place of Presentation
  Nanjing, China
- Year and Date
  2015-06-04
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Development of linear-scaling excited-state calculations: divide-and-conquer approaches2015
- Author(s)
  Hiromi Nakai
- Organizer
  The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
- Place of Presentation
  Hawaii, USA
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of linear-scaling divide-and-conquer DFTB method2015
- Author(s)
  Hiromi Nakai
- Organizer
  Development of next generation accurate approximate DFT/B methods - Flagship workshop and tutorial
- Place of Presentation
  Bremen, Germany
- Year and Date
  2015-10-13
- Invited
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 二酸化炭素分離回収に関する理論化学シミュレーション：「京」の成果とポスト「京」の計画2015
- Author(s)
  中井浩巳
- Organizer
  ポスト「京」重点課題５　第１回公開シンポジウム
- Place of Presentation
  自然科学研究機構　職員会館（岡崎）２階大会議室
- Year and Date
  2015-03-10
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 理論開発とプログラム開発2015
- Author(s)
  中井浩巳
- Organizer
  第2回電子状態理論シンポジウム
- Place of Presentation
  早稲田大学
- Year and Date
  2015-11-07
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 相対論的電子論が拓く革新的機能材料設計2015
- Author(s)
  中井浩巳、中嶋隆人、今村穣、神谷宗明、清野淳司、菊池那明
- Organizer
  「元素戦略/希少金属代替材料開発第9回合同シンポジウム」
- Place of Presentation
  東京国際フォーラムホールB5
- Year and Date
  2015-02-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Development of linear-scaling divide-and-conquer DFTB method2015
- Author(s)
  Hiromi Nakai
- Organizer
  Development of next generation accurate approximate DFT/B methods - Flagship workshop and tutorial
- Place of Presentation
  Bremen, Germany
- Year and Date
  2015-10-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] ナノ・生体系の反応制御と化学反応ダイナミクス2015
- Author(s)
  中井浩巳
- Organizer
  第6回CMSI研究会
- Place of Presentation
  東京大学本郷キャンパス小柴ボール
- Year and Date
  2015-12-08
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] ナノ・生体系の反応制御と化学反応ダイナミクス2015
- Author(s)
  中井浩巳
- Organizer
  第6回CMSI研究会（戦プロ最終成果報告会）
- Place of Presentation
  東京大学本郷キャンパス小柴ボール
- Year and Date
  2015-12-08
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] ovel Quantum Chemical Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015
- Author(s)
  Hiromi Nakai
- Organizer
  Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes
- Place of Presentation
  Busan, Korea
- Year and Date
  2015-07-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Novel Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015
- Author(s)
  中井　浩巳
- Organizer
  Mini-symposium at Sungkyunkwan University (SKKU)
- Place of Presentation
  Sungkyunkwan University　(Suwon, Korea）
- Year and Date
  2015-04-22
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of Linear-Scaling Two-Component Relativistic Method with a Small Prefactor2015
- Author(s)
  Hiromi Nakai
- Organizer
  New Frontiers of Relativistic Quantum Chemistry (RQC2015: ICQC-2015 Satellite)
- Place of Presentation
  Beijing, China
- Year and Date
  2015-06-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 化学反応シミュレーションによるCO2分離回収のためのアミン溶液の探索(hp140164)2015
- Author(s)
  中井浩巳
- Organizer
  第2回HPCI利用研究課題成果報告会
- Place of Presentation
  日本科学未来館
- Year and Date
  2015-10-26
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Development of Linear-Scaling Two-Component Relativistic Method with a Small Prefactor2015
- Author(s)
  Hiromi Nakai
- Organizer
  New Frontiers of Relativistic Quantum Chemistry (RQC2015: ICQC-2015 Satellite)
- Place of Presentation
  Beijing, China
- Year and Date
  2015-06-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 化学反応シミュレーションによるCO2分離回収のためのアミン溶液の探索(hp140164)2015
- Author(s)
  中井浩巳
- Organizer
  第2回HPCI利用研究課題成果報告会
- Place of Presentation
  日本科学未来館
- Year and Date
  2015-10-26
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Development of linear-scaling excited-state calculations: divide-and-conquer approaches2015
- Author(s)
  Hiromi Nakai
- Organizer
  The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
- Place of Presentation
  Hawaii, USA
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Quantum Chemical Approach for Condensed-Phase Thermochemistry: Harmonic Solvation Model (HSM)2015
- Author(s)
  Hiromi Nakai
- Organizer
  Recent advances in electronic structure theory (RAEST2015: ICQC-2015 Satellite)
- Place of Presentation
  Nanjing, China
- Year and Date
  2015-06-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] Novel Quantum Chemical Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015
- Author(s)
  Hiromi Nakai
- Organizer
  Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes
- Place of Presentation
  Busan, Korea
- Year and Date
  2015-07-12
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K13629
[Presentation] 凝縮系のエンタルピー・エントロピーの量子化学計算：調和溶媒和モデル（HSM）2014
- Author(s)
  石川敦之、中井浩巳
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア２０１４」
- Place of Presentation
  広島大学学士会館
- Year and Date
  2014-09-20
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 理論計算先導によるCO2の分離回収再生システムの構築2014
- Author(s)
  中井浩巳、西村好史
- Organizer
  第2回TCCIインフォーマルミーティング
- Place of Presentation
  名古屋大学（東山キャンパス）ES総合館
- Year and Date
  2014-09-27
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Expansion and deepening of quantum chemical methods toward real science2013
- Author(s)
  H. Nakai
- Organizer
  17th International Annual Symposium on Computational Science and Engineering (ANSCSE17)
- Place of Presentation
  Khon Kaen University, Thailand
- Invited
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Expansion and deepening of quantum chemical methods toward real science2013
- Author(s)
  H. Nakai
- Organizer
  17th International Annual Symposium on Computational Science and Engineering (ANSCSE17)
- Place of Presentation
  Khon Kaen, Thailand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Symmetry rules for electronic excitations between degenerate orbitals in high-symmetry systems2012
- Author(s)
  H. Nakai
- Organizer
  XXI International Symposium on The Jahn-Teller Effect : Physics and Chemistry of Symmetry Breaking (JT-XXI)
- Place of Presentation
  Tukuba, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 核・電子軌道(NOMO)法における振動波動関数の解析2012
- Author(s)
  中井浩巳
- Organizer
  第15回理論化学討論会
- Place of Presentation
  宮城(仙台福祉プラザ)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Divide-and-Conquer (DC)プログラムによるリニアスケーリング量子化学計算2012
- Author(s)
  小林正人、赤間知子、當眞嗣貴、吉川武司、五十幡康弘、中井浩巳
- Organizer
  第2回次世代ナノ統合シミュレーションソフトウェア説明会
- Place of Presentation
  学士会館・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 特別支援課題「ナノ・生体系の反応制御と化学反応ダイナミックス2012
- Author(s)
  中井浩巳、イレステファン、武次徹也、吉澤一成
- Organizer
  第2回計算物質科学イニシアティブ(CMSI)研究会「新物質・エネルギー創成を目指して」
- Place of Presentation
  東北大学(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 化学における理論研究：量子化学の現状と今後の展望2012
- Author(s)
  中井浩巳
- Organizer
  理工学研究所　第2回研究重点教員　成果報告会
- Place of Presentation
  東京（早稲田大学）
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 有機分子集合体の電荷移動特性と分子配向の関係に関する理論的研究2012
- Author(s)
  高田雄太、小林正人、中井浩巳
- Organizer
  日本化学会第92回春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling divide-and- conquer calculations for nonlocal excited states of large systems2012
- Author(s)
  H. Nakai
- Organizer
  17th Quantum Systems in Chemistry and Physics (QSCP-XVII)
- Place of Presentation
  Turku, Finland
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 非局所励起状態に対する分割統治(DC)型線形スケーリング法の開発2012
- Author(s)
  中井浩巳
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京（東京大学）
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分割統治(DC)量子化学計算プログラムの展開2012
- Author(s)
  小林正人、河東田道夫、永瀬茂、中井浩巳
- Organizer
  第2回計算物質科学イニシアティブ(CMSI)研究会「新物質・エネルギー創成を目指して」
- Place of Presentation
  東北大学
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 無限次Douglas-Kroll変換法に基づく解析的エネルギー微分法の開発とその高速化2012
- Author(s)
  中嶋裕也、清野淳司、中井浩巳
- Organizer
  日本化学会第92回春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 非局所励起状態に対する分割統治(DC)型線形スケーリング法の開発2012
- Author(s)
  中井浩巳
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京(東京大学)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 核・電子軌道(NOMO)法における振動波動関数の解析2012
- Author(s)
  中井浩巳
- Organizer
  第15回理論化学討論会
- Place of Presentation
  宮城（仙台福祉プラザ）
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 二成分相対論法に基づく一般化電子相関理論の開発2012
- Author(s)
  中野匡彦, 清野淳司, 中井浩巳
- Organizer
  日本化学会第92回春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling divide-and-conquer calculations for nonlocal excited states of large systems2012
- Author(s)
  H. Nakai
- Organizer
  17th Quantum Systems in Chemistry and Physics (QSCP-XVII)
- Place of Presentation
  Turku, Finland
- Invited
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Symmetry rules for electronic excitations between degenerate orbitals in high-symmetry systems2012
- Author(s)
  H. Nakai
- Organizer
  XXI International Symposium on The Jahn-Teller Effect: Physics and Chemistry of Symmetry Breaking (JT-XXI)
- Place of Presentation
  Tukuba, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of linear-scaling electronic-structure calculation based on divide-and-conquer approach2011
- Author(s)
  Hiromi Nakai
- Organizer
  ACS Spring 2011 National meeting & Exposition
- Place of Presentation
  Anaheim (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分割統治(DC)法によるエネルギーの勾配計算とその応用2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  甲南大学・神戸
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Real-time TDHF/TDDFT calculations for electron dynamics2011
- Author(s)
  Tomoko Akama, Akihiro Hiratsuka, Yutaka Imamura, Hiromi Nakai
- Organizer
  The 9th Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
- Place of Presentation
  Santiago de Compostela, Spain
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 希ガスイオンクラスターのDC-AIMDシミュレーション2011
- Author(s)
  窪田崇人、赤間知子、小林正人、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分割統治(DC)法に対する解析的エネルギー勾配の最近の展開2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  日本化学会第91春季年会
- Place of Presentation
  神奈川大学・横浜
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development and applications of divide-and-conquer constrained self-consistent field method2011
- Author(s)
  Minoru Hoshino, Yutaka Imamura, Masato Kobayashi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of Spin Scaled Short-range Random Phase Approximation (SSS-RPA)2011
- Author(s)
  Yutaka Imamura, Kensei Suzuki, Hiromi Nakai
- Organizer
  The 6th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  早稲田大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] DC-SAC法～大規模励起状態理論の構築に向けて～2011
- Author(s)
  吉川武司、小林正人、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Acceleration of Ab initio Excited State Molecular Dynamics Simulation and its Application to Intramolecular Charge Transfer System2011
- Author(s)
  Masaki Okoshi, Hiromi Nakai
- Organizer
  The 3rd NIMS(MANA)-Waseda International Symposium
- Place of Presentation
  早稲田大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分割統治(DC)量子化学計算プログラムの進捗:非線形光学応答計算を中心に2011
- Author(s)
  小林正人、當眞嗣貴、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 局所応答分散力(LRD)法の開殻系および励起状態への展開2011
- Author(s)
  五十幡康弘、中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] LIMO法による励起状態AIMD法の高速化と分子内電荷移動への応用2011
- Author(s)
  大越昌樹、中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分割統治(DC)法に基づく非経験的分子動力学(AIMD)シミュレーション2011
- Author(s)
  窪田崇人、赤間知子、小林正人、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 密度汎関数理論における軌道エネルギーの直線性条件を用いた汎関数の構築2011
- Author(s)
  今村穣、小林理恵、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Meso-scale Quantum Chemistry2011
- Author(s)
  Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 理論化学の新展開2011
- Author(s)
  中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  大岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 2次元紫外・可視分光法の3次応答への拡張2011
- Author(s)
  平塚暁裕、赤間知子、矢ヶ崎琢磨、斉藤真司、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京.
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 局所応答分散力(LRD)法のGAMESSへの実装2011
- Author(s)
  五十幡康弘, 中井浩巳
- Organizer
  スーパーコンピュータワークショップ2011
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 軌道エネルギーの直線性条件を満たす軌道特定(OS)hybrid汎関数の構築2011
- Author(s)
  今村穣, 小林理恵, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  甲南大学・神戸
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Acceleration of CASSCF-MD simulations with the LIMO/LSMO method2011
- Author(s)
  Masaki Okoshi, Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] DIIS法により高速化した反対称化強直交ジェミナル積(APSG)法の実装2011
- Author(s)
  樽見望都、小林正人、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Relativistic quantum theory for large systems2011
- Author(s)
  H. Nakai
- Organizer
  16th Quantum Systems in Chemistry and Physics (QSCP-XVI)
- Place of Presentation
  Kanazawa, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 拘束条件付きSCF法を用いた強誘電体に関する理論的研究2011
- Author(s)
  今村穣、山形悠也、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] DC-UHF, DC-UMP2法のGAMESSへの実装とアセスメント2011
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  スーパーコンピュータワークショップ2011
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Relativistic quantum theory for large systems2011
- Author(s)
  H.Nakai
- Organizer
  16th Quantum Systems in Chemistry and Physics (QSCP-XVI)
- Place of Presentation
  Kanazawa, Japan(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Local response dispersion method : implementation and assessment2011
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The 6th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  早稲田大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Application of DC-MP2 method to investigate the interaction energy of MK4965 in HIV-1 RT binding pockets2011
- Author(s)
  Patchreenart Saparpakorn, Masato Kobayashi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 情報理論に基づくエネルギー分割手法の開発2011
- Author(s)
  今村穣、鈴木潤、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 反対称化強直交ジェミナル積(APSG)法の収束性の改善と開殼系への拡張2011
- Author(s)
  樽見望都、小林正人、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Recent advances in linear-scaling electron correlation calculation using the divide-and-conquer MP2 method2011
- Author(s)
  Masato Kobayashi, Hiromi Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] DC-MP2法を用いた線形スケーリング電子相関計算の展開2011
- Author(s)
  小林正人、中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Divide-and-conquer symmetry-adapted cluster method2011
- Author(s)
  Taeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 密度汎関数理論における軌道エネルギーの直線性条件に関する検証2011
- Author(s)
  今村穣、小林理恵、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 拘束条件付きSCF法を用いた理論的研究:強誘電体への適用2011
- Author(s)
  今村穣, 山形悠也, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  甲南大学・神戸
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Two-component relativistic method for large molecular systems2011
- Author(s)
  Junji Seino, Hiromi Nakai
- Organizer
  The 9th Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
- Place of Presentation
  Santiago de Compostela, Spain
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] ナノ・生体系の反応制御と化学反応ダイナミクス2011
- Author(s)
  中井浩巳
- Organizer
  物性研・CMSI・次世代ナノ情報合同研究会「計算物質科学の課題と展望」
- Place of Presentation
  柏
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 電子状態理論の理論開発とプログラム公開:分割統治(DC)法のGAMESS実装を例に2011
- Author(s)
  中井浩巳
- Organizer
  スーパーコンピュータワークショップ2011
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Analysis of electron dynamics described by real-time TDHF/TDDFT calculations2011
- Author(s)
  Tomoko Akama, Akihiro Hiratsuka, Takuma Yagasaki, Shinji Saito, Hiromi Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Novel approaches in density functional theory to treat core excitations and weak interactions2011
- Author(s)
  H.Nakai
- Organizer
  The 9th Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
- Place of Presentation
  Santiago de Compostela, Spain(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Extension of Local Response Dispersion Method to Time-Dependent DFT Calculation2011
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The 3rd NIMS(MANA)-Waseda International Symposium
- Place of Presentation
  早稲田大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Extension of Local Response Dispersion Method to Excited-State Calculation2011
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Study on the mechanism of the West Nile Virus NS3 protease inhibitor using the Divide and Conquer method2011
- Author(s)
  Patchreenart Saparpakorn, Masato Kobayashi, Hiromi Nakai
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 拘束条件付きSCF法による有機強誘電体の物性に関する研究2011
- Author(s)
  今村穣、山形悠也、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Short-time Fourier transform analysis of electron dynamics described by real-time TDHF calculation2011
- Author(s)
  Tomoko Akama, Akihiro Hiratsuka, Yutaka Imamura, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Novel approaches in density functional theory to treat core excitations and weak interactions2011
- Author(s)
  H. Nakai
- Organizer
  The 9th Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
- Place of Presentation
  Santiago de Compostela, Spain
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 電子状態理論と高次系分子科学2011
- Author(s)
  中井浩巳
- Organizer
  分子研研究会『実験と理論による高次分子システムの機能発現の分子論的理解』
- Place of Presentation
  岡崎,
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 表面反応系に対する量子化学計算の最近の発展(2)2011
- Author(s)
  中井浩巳
- Organizer
  次世代スーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点分子科学WG物性科学WG共同連続研究会『燃料電池(その5)』
- Place of Presentation
  兵庫(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模系の非線形光学応答計算:分割統治(DC)法によるアプローチ2011
- Author(s)
  小林正人、當眞嗣貴、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Antisymmetric product of strongly orthogonal geminals (APSG) : Its acceleration and extension to open-shell systems2011
- Author(s)
  Moto Tarumi, Masato Kobayashi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模・高精度相対論的量子化学理論の開発(2):2電子相互作用に対する局所的ユニタリー変換2011
- Author(s)
  清野淳司、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of Orbital-Specific (OS) Hybrid Functional in Density Functional Theory2011
- Author(s)
  Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of the Novel Energy Decomposition Scheme Based on Information Theory (2)2011
- Author(s)
  Jun Suzuki, Yutaka Imamura, Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Divide-and-conquer evaluation of optical response properties2011
- Author(s)
  Masato Kobayashi, Tsuguki Touma, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling electronic structure calculation program based on divide-and-conquer method2011
- Author(s)
  H.Nakai, M.Kobayashi
- Organizer
  International Conference on Computational Science (ICCS2011)
- Place of Presentation
  Singapore(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling electronic structure calculation program based on divide-and-conquer method2011
- Author(s)
  H. Nakai, M. Kobayashi
- Organizer
  International Conference on Computational Science (ICCS2011)
- Place of Presentation
  Singapore
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling divide-and-conquer method for non-linear optical property calculations2011
- Author(s)
  Masato Kobayashi, Tsuguki Touma, Hiromi Nakai
- Organizer
  The 9th Congress of the World Association of Theoretical and Computational Chemists (WATOC2011)
- Place of Presentation
  Santiago de Compostela, Spain
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] スピンスケーリングを用いたRPA相関エネルギーの改良2011
- Author(s)
  鈴木健生、今村穣、中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of Accelerated CASSCF-MD Simulation and its Application to Photo-induced Chemical Reaction2011
- Author(s)
  Masaki Okoshi, Hiromi Nakai
- Organizer
  The 6th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  早稲田大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Challenges toward practical quantum chemical method2011
- Author(s)
  H. Nakai
- Organizer
  The 5th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linearity condition for orbital energies for hybrid functionals2011
- Author(s)
  Y.Imamura, R.Kobayashi, H.Nakai
- Organizer
  16th Quantum Systems in Chemistry and Physics (QSCP-XVI)
- Place of Presentation
  Kanazawa, Japan(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Implementation and numerical assessment of local response dispersion method2011
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 情報理論を用いたエネルギー密度解析(EDA)の開発2011
- Author(s)
  鈴木潤、今村穣、中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学・岡山
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 電子状態理論と高次系分子科学2011
- Author(s)
  中井浩巳
- Organizer
  分子研研究会『実験と理論による高次分子システムの機能発現の分子論的理解』
- Place of Presentation
  岡崎(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 理論化学の新展開"2011
- Author(s)
  中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京(学会賞受賞講演)(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linearity condition for orbital energy in density functional theory : Construction of orbital-specific hybrid functionals2011
- Author(s)
  Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Acceleration of CASSCF-MD Simulation and its Application to Intramolecular Charge Transfer System2011
- Author(s)
  Masaki Okoshi, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Assessment of local response dispersion method in open-shell systems2011
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Two-component relativistic quantum theory for large systems2011
- Author(s)
  H.Nakai
- Organizer
  Recent Advances in Many-Electron Theories II (RAMET-II)
- Place of Presentation
  Puri, India(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 2次元紫外・可視分光法の3次応答への拡張2011
- Author(s)
  平塚暁裕、赤間知子、矢ヶ崎琢磨、斉藤真司、中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会&10周年記念シンポジウム
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Local unitary transformation in two-component relativistic scheme for large-scale molecular systems2011
- Author(s)
  Junji Seino, Hiromi Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Two-component relativistic quantum theory for large systems2011
- Author(s)
  H. Nakai
- Organizer
  Recent Advances in Many-Electron Theories II (RAMET-II)
- Place of Presentation
  Puri, India
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Massively parallel second-order Moller-Plesset perturbation calculations based on divide-and-conquer method2011
- Author(s)
  Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Extension of Constrained SCF Method for Material Design2011
- Author(s)
  Yutaka Imamura, Yuya Yamagata, Hiromi Nakai
- Organizer
  The 5th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  Tokyo (Japan)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of Accelerated Ab initio Exited State Molecular Dynamics Simulation and its Application to Photo-induced Chemical Reaction2011
- Author(s)
  Masaki Okoshi, Hiromi Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Recent Progress of Quantum Chemistry for Meso-scale Systems2011
- Author(s)
  H.Nakai, Y.Imamura
- Organizer
  The 6th Global COE International Symposium on 'Practical Chemical Wisdom'
- Place of Presentation
  早稲田大学・東京(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 電子状態計算を用いた機能設計2011
- Author(s)
  中井浩巳
- Organizer
  CMSI元素戦略WG「触媒の部」実験計算連携検討会
- Place of Presentation
  京都(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory2011
- Author(s)
  Y.Imamura, R.Kobayashi, H.Nakai
- Organizer
  International Conference on Computational Science (ICCS2011)
- Place of Presentation
  Singapore(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Challenges toward practical quantum chemical method2011
- Author(s)
  H.Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand(招待講演)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 電子状態理論の理論開発とプログラム公開 : 分割統治(DC)法のGAMESS実装を例に2011
- Author(s)
  中井浩巳
- Organizer
  スーパーコンピュータワークショップ2011
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Theoretical Investigation on Cyclohexene Bromination2010
- Author(s)
  Jun Suzuki, Yutaka Imamura, Hiromi Nakai, Daiki Hirabayashi, Kazuki Nitta, Yoshiki Okada
- Organizer
  4th Waseda G-COE Interbational Symposium-Jointly with MANA, NIMS-Advanced Materials Designed at Nano- and Mesoscales
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法における諸問題とその解決に向けた取り組み2010
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] LIMO/LSMO法によるCASSCF-MD計算の高速化2010
- Author(s)
  大越昌樹, 中井浩巳
- Organizer
  第4回分子科学討論会2010大阪
- Place of Presentation
  大阪大学・豊中
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Novel Approaches for Core Excitations and Weak Interactions in Density Functional Theory(II)2010
- Author(s)
  Hiromi Nakai
- Organizer
  The Fifteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV)
- Place of Presentation
  Cambridge(UK)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 局所応答分散力(LRD)法の数値検証:開殻分子系を中心として2010
- Author(s)
  五十幡康弘, 中井浩巳
- Organizer
  第4回分子科学討論会2010大阪
- Place of Presentation
  大阪大学・豊中
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 拘束条件付きSCF法に関する理論的考察2010
- Author(s)
  山形悠也, 今村穣, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 実時間発展TDHF/TDDFTの内殻励起への応用2010
- Author(s)
  赤間知子, 今村穣, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Recent development of divide-and-conquer electronic structure calculation : Application to open-shell system2010
- Author(s)
  Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Orbitalspecific hybrid汎関数の開発と数値検証2010
- Author(s)
  小林理恵, 今村穣, 中井浩巳
- Organizer
  第4回分子科学討論会2010大阪
- Place of Presentation
  大阪大学・豊中
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模・高精度相対論的量子化学理論の開発:2成分相対論に基づいた分割統治(DC)法2010
- Author(s)
  清野淳司, 中井浩巳
- Organizer
  第4回分子科学討論会2010大阪
- Place of Presentation
  大阪大学・豊中
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Core Excitations by Real-time Propagation Time-dependent Density Functional Theory2010
- Author(s)
  Yutaka Imamura, Tomoko Akama, Hiromi Nakai
- Organizer
  The 3rd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Kohn-Sham軌道の非整数占有数状態に関する理論的研究2010
- Author(s)
  小林理恵, 今村穣, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模系を取り扱う分割統治(DC)光学応答計算手法の開発2010
- Author(s)
  當眞嗣貴, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 密度汎関数理論における非整数占有数状態の解析2010
- Author(s)
  小林理恵, 今村穣, 中井浩巳
- Organizer
  日本化学会第90春季年会
- Place of Presentation
  東大阪
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Novel Approaches for Core Excitations and Weak Interactions in Density Functional Theory (II)2010
- Author(s)
  Hiromi Nakai
- Organizer
  The Fifteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV)
- Place of Presentation
  Cambridge (UK)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Assessment of local response dispersion method in open-shell systems2010
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The 2nd NIMS(MANA)-Waseda International Symposium
- Place of Presentation
  Tsukuba, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 非制限軌道を用いた分割統治(DC)開殻系計算2010
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Divide-and-Conquer Quantum Chemistry : An Approach toward Real System Treatments2010
- Author(s)
  Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Takeshi Yoshikawa, Tomotaka, Kunisada, Hiromi Nakai
- Organizer
  The 3rd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Theoretical Study of the Quantum Effect : Development and Assessment of the New non-BO Theory2010
- Author(s)
  Hiroaki Nishizawa, Hiromi Nakai
- Organizer
  The 2nd NIMS(MANA)-Waseda International Symposium
- Place of Presentation
  Tsukuba, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 密度汎関数理論における交換相関汎関数の最近の発展と将来展望2010
- Author(s)
  今村穣, 小林理恵, 中井浩巳
- Organizer
  シンポジウム『電子状態理論の新機軸』
- Place of Presentation
  岡崎コンファレンスセンター・岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 実在系の電子状態理論:成果と課題2010
- Author(s)
  中井浩巳
- Organizer
  科研費特定領域「実在系の分子理論」シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of the Novel Energy Decomposition Scheme Based on Information Theory2010
- Author(s)
  Jun Suzuki, Yutaka Imamura, Hiromi Nakai
- Organizer
  The 2nd NIMS(MANA)-Waseda International Symposium
- Place of Presentation
  Tsukuba, Japan
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] シクロヘキセンの臭素化反応に関する理論的研究2010
- Author(s)
  鈴木潤, 今村穣, 中井浩巳, 平林大樹, 新多一毅, 岡田芳樹
- Organizer
  日本化学会第90春季年会
- Place of Presentation
  東大阪
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく大規模開殻系電子相関計算:DC-UMP22010
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Constrained SCF revisited2010
- Author(s)
  Yutaka Imamura, Yuya Yamagata, Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 密度汎関数理論における軌道依存・領域分割汎関数に関する理論的考察2010
- Author(s)
  今村穣, 小林理恵, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学・札幌
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 実在系の電子状態理論 : 成果と課題2010
- Author(s)
  中井浩巳
- Organizer
  科研費特定領域「実在系の分子理論」シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Theoretical Study to Realize Real Systems2010
- Author(s)
  Hiromi Nakai
- Organizer
  The 3rd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 局所応答分散力(LRD)法の数値検証:現実系への適用を目指して2010
- Author(s)
  五十幡康弘, 中井浩巳
- Organizer
  シンポジウム『電子状態理論の新機軸』
- Place of Presentation
  岡崎コンファレンスセンター・岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 分散力を考慮した高速なDFT計算法の開発:DC-LRD2010
- Author(s)
  五十幡康弘, 佐藤健, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 埋め込み型クラスターモデル(ECM)の実装2010
- Author(s)
  吉田沙織, 菊池那明, 今村穣, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-Scaling Divide-and-Conquer Electronic Structure Theory2010
- Author(s)
  Hiromi Nakai
- Organizer
  Workshop on Simulation and Modeling of Emerging Electronics (SMEE)
- Place of Presentation
  Hong Kong (China)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 結合エネルギー密度解析の改良と数値検証(2)2010
- Author(s)
  大橋英明, 今村穣, 菊池那明, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Linear-scaling electronic structure calculations based on divide-and-conquer method2010
- Author(s)
  Masato Kobayashi, Tomoko Akama, Tsuguki Touma, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Real-time TDHF/TDDFT calculations with Gaussian basis functions : Short-time Fourier transform analysis and application to core excitations2010
- Author(s)
  Tomoko Akama, Yutaka Imamura, Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Recent development of divide-and-conquer linear scaling method2010
- Author(s)
  Hiromi Nakai
- Organizer
  50th Sanibel Symposium
- Place of Presentation
  Georgia, USA
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 大規模電子相関計算手法に対する最近の発展2010
- Author(s)
  中井浩巳
- Organizer
  日本物理学会秋季大会2010
- Place of Presentation
  堺
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Theoretical study to realize real systems2010
- Author(s)
  H. Nakai
- Organizer
  International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  Kyoto University (Kyoto, Japan)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Theoretical study on the electronic structure and catalytic activity of metal complex, cluster, and surface2010
- Author(s)
  Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Development of New Non-BO Theory to Consider Nucleus-Electron Correlation Expli2010
- Author(s)
  Hiroaki Nishizawa, Yutaka Imamura, Hiromi Nakai
- Organizer
  4th Waseda G-COE International Symposium-Jointly with MANA, NTMS-Advanced Materials Designed at Nano- and Mesoscales
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Linear-scaling divide-and-conquer calculations for open-shell systems2010
- Author(s)
  Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模系の動的及び静的電子相関計算:現状と課題2010
- Author(s)
  小林正人, 中井浩巳
- Organizer
  シンポジウム『電子状態理論の新機軸』
- Place of Presentation
  岡崎コンファレンスセンター・岡崎
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] Reexamination of fractionally occupied states for hybrid functionals2010
- Author(s)
  Yutaka Imamura, Rie Kobayashi, Hiromi Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu (USA)
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] 大規模開殻系の電子状態計算手法の開発:非制限軌道を用いた分割統治(DC)法2010
- Author(s)
  小林正人, 吉川武司, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第4回公開シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 物性を再現する拘束条件付き密度汎関数理論の開発2010
- Author(s)
  山形悠也, 今村穣, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学・東京
- Data Source
  KAKENHI-PROJECT-22655008
[Presentation] エネルギー密度解析の平面波基底への拡張(2)2010
- Author(s)
  岡田剛嗣, 今村穣, 菊池那明, 中井浩巳
- Organizer
  日本化学会第90春季年会
- Place of Presentation
  東大阪
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 弱い相互作用を記述する密度汎関数理論の開発:局所応答近似に基づく分散力計算2009
- Author(s)
  佐藤健, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 表面反応系に対する量子化学計算の最近の発展2009
- Author(s)
  中井浩巳
- Organizer
  次世代スーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点分子科学WG物性科学WG共同連続研究会『燃料電池(その3)』
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] NOMO法を用いた水素結合系における同位体効果の理論的研究2009
- Author(s)
  五十幡康弘, 今村穣, 中井浩巳
- Organizer
  第9回早慶ワークショップ
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 局所応答近似に基づく分散力計算手法の開発2009
- Author(s)
  佐藤健, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算法の開発とGAMESSへの実装2009
- Author(s)
  中井浩巳
- Organizer
  量子化学研究協会シンポジウム「革新的量子化学の展開」
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Linear-scaling divide-and-conquer (DC) method oriented toward material design2009
- Author(s)
  Masato Kobayashi, Tsuguki Touma, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 2次元紫外・可視分光法に関する理論的研究2009
- Author(s)
  平塚暁裕, 赤間知子, 渥美照夫, 斉藤真司, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 理論計算による6配位超原子価炭素化合物の提案2009
- Author(s)
  大越昌樹, 渥美照夫, 菊池那明, 秋葉欣也, 中井浩巳
- Organizer
  日本化学会第3回関東支部大会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Determination of active sites based on unified analysis of potential energy profile in chemical reaction : Application to C-H activation of methane by Ti(IV)-imido complexitile2009
- Author(s)
  J. Suzuki, Y. Kikuchi, H. Nakai
- Organizer
  The 3rd Global COE International Symposium on 'Practical Chemical Wisdom
- Place of Presentation
  Waseda University (Tokyo, Japan)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 2次元紫外・可視分光法の提案:理論計算手法の開発2009
- Author(s)
  平塚暁裕, 赤間知子, 渥美照夫, 矢ヶ崎琢磨, 斉藤真司, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Dual-level密度汎関数理論における解析的勾配法の開発2009
- Author(s)
  佐藤健、中嶋隆人、中井浩巳、平尾公彦
- Organizer
  スーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
- Place of Presentation
  岡崎コンファレンスセンター(岡崎)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法を用いた光学特性計算2009
- Author(s)
  當眞嗣貴、小林正人、中井浩巳
- Organizer
  日本化学会第89春季年会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Theoretical study on isotope effects in hydrogen-bonded systems : Extension of Morokuma analysis to ab initio NOMO method2009
- Author(s)
  Yasuhiro Ikabata, Yutaka Imamura, Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法の励起状態計算への拡張2009
- Author(s)
  藤井厚彦, 小林正人, 赤間知子, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 結合エネルギー密度解析の改良と数値検証2009
- Author(s)
  大橋英明, 今村穣, 菊池那明, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Development of hybrid technique between explicitly cotrelated Gaussian and nuclearorbital plus molecular orbital method2009
- Author(s)
  Minoru Hoshino, Hiromi Nakai
- Organizer
  13th ICQC
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治でDC)法に基づく線形スケーリング電子相関計算2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第3回公開シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 2次元紫外・可視分光の理論計算手法の開発2009
- Author(s)
  平塚暁裕, 赤間知子, 渥美照夫, 斉藤真司,中井浩巳
- Organizer
  日本コンピュータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Density functional method including weak interactions : dispersion coefficients based on the local response approximation2009
- Author(s)
  Takeshi Sato, Hiromi Nakai
- Organizer
  CREST International Symposium on Theory and Simulations of Complex Molecular Systems
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Dispersion coefficients based on the local response approxirnation2009
- Author(s)
  Takeshi Sato, Hiromi Nakai
- Organizer
  DFT09
- Place of Presentation
  France, Lyon
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 結合エネルギーの解析手法に対する数値検証と理論展開2009
- Author(s)
  大橋英明、今村穣、菊池那明、中井浩巳
- Organizer
  日本化学会第89春季年会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] TDDFT : 量子化学的アプローチの現状と今後2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ヌーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点物産科学WG連続研究会「TDDFT : 光応答計算の基礎, 応用と展開」
- Place of Presentation
  キャンパス・イノベーションセンター東京(東京)
- Year and Date
  2009-03-18
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Recent Developments in Divide-and-Conquer Electronic Structure Method2009
- Author(s)
  Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Hiromi Nakai
- Organizer
  13th ICQC
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer linear-scaling calculation for polarizability2009
- Author(s)
  Hiromi Nakai, Masato Kobayashi, Tsuguki Touma, Tomoko Akama, Atsuhiko Fujii, Yutaka imamura
- Organizer
  Molecular Properhies '09 (13th ICQC satellite symposium)
- Place of Presentation
  Asker, Norway
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 6配位超原子価炭素化合物の理論設計2009
- Author(s)
  大越昌、渥美照夫、菊池那明、秋葉欣哉、中井浩巳
- Organizer
  日本化学会第89春季年会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer量子化学計算プログラム2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウエア説明会
- Place of Presentation
  東京
- Year and Date
  2009-03-11
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Dispersion coefficients based on the local response approximation2009
- Author(s)
  Takeshi Sato, Hiromi Nakai
- Organizer
  13th ICQC
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] WFT and DFT Study on Weakly Interacting Systems2009
- Author(s)
  Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 電子の振動伝播の実時間発展TDHF/TDDFTによる追跡2009
- Author(s)
  赤間知子、中井浩巳
- Organizer
  スーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
- Place of Presentation
  岡崎コンファレンスセンター(岡崎)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Symmetry Rules for Excited States of Degenerate Systems2009
- Author(s)
  Yutaka Imamura, Yasuaki Kikuchi, Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Moller-Plesset摂動論のスピン成分スケール法に関する理論的研究2009
- Author(s)
  河崎素良、佐藤健、中井浩巳
- Organizer
  日本化学会第89春季年会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法の最近の展開:DC-CCSD(T)法とDC-SCF gradientを中心に2009
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算法のGAMESSへの実装と応用2009
- Author(s)
  小林正人, 赤間知子, 中井浩巳
- Organizer
  日本コンピュータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Real-time Propagation Time-dependent Density Functional Theory on Core Excitations2009
- Author(s)
  Yutaka Imamura, Tomoko Akama, Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく光学特性計算の高速化手法の開発2009
- Author(s)
  當眞嗣貴, 小林正人, 中井浩巳
- Organizer
  第9回早慶ワークショップ
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治法に基づく次世代理論化学計算手法の開発2009
- Author(s)
  中井浩巳
- Organizer
  ヌーパーコンピューターワークショップ2009「次世代理論化学の新展開と、超並列計算への挑戦」
- Place of Presentation
  岡崎コンファレンスセンター(岡崎)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)-CPHF法の開発とエネルギー勾配計算への応用2009
- Author(s)
  国定友隆, 小林正人, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 非経験的シミュレーションの高速化手法の開発2009
- Author(s)
  中井浩巳
- Organizer
  自然科学研究機構連携プロジェクト「自然科学に於ける階層と全体」シンポジウム
- Place of Presentation
  静岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法を用いた大規模開殻系計算2009
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 時間依存密度汎関数理論の凍結軌道解析2009
- Author(s)
  今村穣, 菊池那明, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 新しい結合エネルギー密度解析の提案2009
- Author(s)
  菊池那明, 大橋英明, 今村穣, 中井浩巳
- Organizer
  科研費特定領域研究「実在系の分子理論」第四回公開シンポジウム
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 局所応答近似に基づく分散力計算手法の開発2009
- Author(s)
  佐藤健, 中井浩巳
- Organizer
  科研費特定領域研究「実在系の分子理論」第四回公開シンポジウム
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Density functional study on core excitation and weak interaction2009
- Author(s)
  H. Nakai
- Organizer
  The 3th Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Novel approaches for core excitations and weak interactions in density functional theory2009
- Author(s)
 H.Nakai
- Organizer
 14^<th> Quantum Systems in Chemistry and Physics(QSCP-XIV)
- Place of Presentation
 Escurial, Castilia, Spain
- Data Source
 KAKENHI-PROJECT-18066016
[Presentation] 6配位超原子価炭素化合物に関する理論的研究2009
- Author(s)
  大越昌樹, 渥美照夫, 菊池那明, 秋葉欣哉, 中井浩巳
- Organizer
  日本コンピュータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 大規模開殻系計算のための分割統治(DC)非制限Hartree-Fock法の開発2009
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  日本化学会第3回関東支部大会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 新しい結合エネルギー密度解析手法の開発と数値検証2009
- Author(s)
  大橋英明, 今村穣, 菊池那明, 中井浩巳
- Organizer
  日本コンピュータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] WFT and DFT study on weakly interacting systems2009
- Author(s)
  H. Nakai
- Organizer
  The 4th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-4)
- Place of Presentation
  Legend Water Chalets (Port Dickson, Malaysia)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく励起状態計算2009
- Author(s)
  藤井厚彦, 小林正人, 赤間知子, 中井浩巳
- Organizer
  日本コンピユータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Gauss型基底関数を用いた実時間発展TDHF/TDDFT計算2009
- Author(s)
  赤間知子、平塚暁裕、中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Density functional study on core excitation and weak interaction2009
- Author(s)
 H.Nakai
- Organizer
 The 3^<th> Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry
- Place of Presentation
 Bratislava, Slovakia
- Data Source
 KAKENHI-PROJECT-18066016
[Presentation] Development of new method to treat nuclear quantum effect in high accuracy2009
- Author(s)
  H. Nishizawa, M. Hoshino, Y. Imamura, H. Nakai
- Organizer
  The 3rd Global COE International Symposium on 'Practical Chemical Wisdom
- Place of Presentation
  Waseda University (Tokyo, Japan)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Novel approaches for core excitations and weak interactions in density functional theory2009
- Author(s)
  H. Nakai
- Organizer
  14th Quantum Systems in Chemistry and Physics (QSCP-XIV)
- Place of Presentation
  Escurial, Spain
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Moller-Plesset法を拡張した簡便な多配置摂動法 : APSG参照関数への適用2009
- Author(s)
  小林正人、Agnes Szabados、peter R. Surian、中井浩巳
- Organizer
  ヌーパーコンピューターワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
- Place of Presentation
  岡崎コンファレンスセンター(岡崎)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Excited states for degenerate systems2008
- Author(s)
  H. Nakai
- Organizer
  The 13th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII)
- Place of Presentation
  Michigan State University (East Lansing, MI, USA)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Excited states for degenerate systems2008
- Author(s)
  H. Nakai
- Organizer
  The Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII)
- Place of Presentation
  Michigan State University (East Lansing, MI, USA)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく周波数依存分極率の計算手法の開発2008
- Author(s)
  當眞嗣貴、小林正人、中井浩巳
- Organizer
  第2回分子科学討講会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 効率的な分子の局所安定構造探索法の開発 : MSMC法2008
- Author(s)
  伊丹崇裕、安倍朋弘、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Linear scaling correlated techniques based on divide-and-conquer method2008
- Author(s)
  H. Nakai
- Organizer
  The Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) 'Symposium in Honor of Professor Ernest R. Davidson
- Place of Presentation
  University of British Columbia (Vancouver, Canada)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] APSG波動関数に対する簡便な摂動補正法の開発2008
- Author(s)
  小林正人、Agnes Szabados、Peter R. Surjan、中井浩巳
- Organizer
  第11回理論化学討論会
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] あらわな相関を考慮した原子核・電子軌道(EC-NOMO)理論の開発 : 二電子積分の求積法2008
- Author(s)
  西澤宏晃、星野稔、今村穣、中井浩巳
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 縮重系の励起状態に関する一般則2008
- Author(s)
  中井浩巳
- Organizer
  第14回1理論化学シンポジウム
- Place of Presentation
  沼津
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Duai-level密度汎関数理論に対するエネルギー微分法の開発2008
- Author(s)
  佐藤健、中嶋隆人、中井浩巳、平尾公彦
- Organizer
  第2回分子科学討講会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算プログラムのGAMESSへの実装2008
- Author(s)
  赤間知子、小林正人、佐倉大輔、藤井厚彦、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年」会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Development of linear scaling techniques based on divide-and-conquer method2008
- Author(s)
  H. Nakai
- Organizer
  The 5th International Workshop on DV-X0 : The Advanced Related Experiments and Theories on Materials Science and X-ray Spectroscopy
- Place of Presentation
  University of Hyogo (Himeji, Japan)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Development of linear scaling electronic structure calculations based on divide-andconquer method2008
- Author(s)
  H. Nakai
- Organizer
  The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008)
- Place of Presentation
  Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] ペロブスカイト型強誘電体BaTio3の電場応答特性に関する理論的研究2008
- Author(s)
  後潟敬介、渥美照夫、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分子の効率的な安定構造探索法の開発とその応用2008
- Author(s)
  安倍朋弘、伊丹崇裕、中井浩巳
- Organizer
  早愛ワークショップ
- Place of Presentation
  慶応大学矢上キャンパス
- Year and Date
  2008-09-20
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Dua1-leve1密度汎関数理論における解析的エネルギー微分法の開発2008
- Author(s)
  佐藤健、中嶋隆人、中井浩巳、平尾公彦
- Organizer
  第11回理論化学討論会
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分子軌道時系列予測法による構造最適化計算の高速化2008
- Author(s)
  渥美照夫、中井浩巳
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 計算化学の夢と現実〜ナノ・バイオへの挑戦-2008
- Author(s)
  中井浩巳
- Organizer
  第2回分子化学会シンポジウム
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer electronic structure method : Extension to post-HF correlation theories2008
- Author(s)
  M. Kobayashi, H. Nakai
- Organizer
  Theory and Applications of Computational Chemistry (TACC) 2008
- Place of Presentation
  Shanghai, China
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Acceleration of SCF convergence in ab initio direct molecular dynamics simulations2008
- Author(s)
  H. Nakai
- Organizer
  Theory and Applications of Computational Chemistry (TACC) 2008
- Place of Presentation
  Shanghai, China
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Extension of Divide-and-Conquer Electronic Structure Calculation to Correlated Wave-Function Theories2008
- Author(s)
  M. Kobayashi, H. Nakai
- Organizer
  The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Development of linear scaling electronic structure calculations based on divide-and-conquer method2008
- Author(s)
  H. Nakai
- Organizer
  The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008)
- Place of Presentation
  Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 櫻井一杉浦法を用いたTDDFTによる内殻励起状態の高速計算2008
- Author(s)
  小林正人、土持崇嗣、中田彩子、今村穣、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治電子状態計算法の開発と応用2008
- Author(s)
  藤井厚彦、小林正人、赤間知子、中井浩巳
- Organizer
  早慶ワークショップ
- Place of Presentation
  慶応大学矢上キャンパス
- Year and Date
  2008-09-20
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治電子状態計算法の開発と応用2008
- Author(s)
  星野稔、中井浩巳
- Organizer
  第2回分子稗学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 平面波基底におけるエネルギー密度解析 : PW-EDA2008
- Author(s)
  今村穣、高橋明日香、中井浩巳
- Organizer
  日本コンピユータ化学会2008春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 実時間追跡によるTDHF,TDDFT計算2008
- Author(s)
  赤間知子、中井浩巳
- Organizer
  第14回理論化学シンポジウム
- Place of Presentation
  沼津
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Extension of divide-and-conquer Method to Correlated Wave Function Theory2007
- Author(s)
  H. Nakai
- Organizer
  3rd Asia-Pacific Conference on Theoretical & Computational Chemistry (APCTCC)
- Place of Presentation
  Beijing, P.R. China
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Development of rigorous nonadiabatic theory and its applications2006
- Author(s)
  H. Nakai
- Organizer
  The 11th Quantum Systems in Chemistry and Physics (QSCP-XI)
- Place of Presentation
  St. Petersburg, Russia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] NOMO/Propagator法によるプロトン結合エネルギーの算出
- Author(s)
  塚本祐介、五十幡康、Jonathan Romero, Andres Reyes、中井浩巳
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学　東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Divide-and-Conquer Density-Functional Tight-Binding Method: Theory and Application to Nano-Sized Systems
- Author(s)
  Yoshifumi Nishimura, Takeaki Kaiho, Hiroaki Nishizawa, Stephan Irle, Hiromi Nakai
- Organizer
  the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
- Place of Presentation
  Tamkang University, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] スピン－軌道相互作用を露わに考慮した大規模・高精度な相対論的量子化学計算法の開発
- Author(s)
  中野匡彦、清野淳司、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 原子化エネルギーから見た高圧下でのシリカの相転移と化学結合
- Author(s)
  森永正彦、吉野正人、湯川宏、石川敦之、中井浩巳
- Organizer
  日本金属学会 2014年秋期 (第155回) 講演大会
- Place of Presentation
  名古屋大学東山キャンパス
- Year and Date
  2014-09-24 – 2014-09-26
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Photo-absorption properties of trioxotriangulene derivatives with one-dimensional columnar structures
- Author(s)
  Qi Wang, Yasuhiro Ikabata, Yasushi Morita, Hiromi Nakai
- Organizer
  the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
- Place of Presentation
  Tamkang University, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 酸化物表面の原子欠陥と金属クラスターの吸着エネルギー：エネルギー密度解析法による理論的研究
- Author(s)
  石川敦之、出牛史子、中井浩巳
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学　東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Efficient Two-Component Relativistic Method for Large Systems
- Author(s)
  Hiromi Nakai
- Organizer
  11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)
- Place of Presentation
  Metropolitan Hotel, Athens, Greece
- Year and Date
  2015-03-20 – 2015-03-23
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 調和溶媒和モデル(HSM)によるCO2化学吸収法の熱力学計算
- Author(s)
  寺西慶、石川敦之、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 電子相関エネルギーの外挿法: CBS(sDT)
- Author(s)
  大越昌樹、渥美照夫、中井浩巳
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学　東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 時間反転対称性を利用した新規相対論的開殻Hartree-Fock法の開発：KUHF法
- Author(s)
  中野匡彦、清野淳司、中井浩巳
- Organizer
  日本化学会第95春季年会 (2015)
- Place of Presentation
  日本大学　理工学部船橋キャンパス／薬学部
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Analytical gradient for spin-dependent infinite-order Douglas-Kroll-Hess method with local unitary transformation
- Author(s)
  Yuya Nakajima, Junji Seino, Hiromi Nakai
- Organizer
  11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
- Place of Presentation
  Smolenice Castle, Slovak Republic
- Year and Date
  2014-09-20 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 高精度相対論的量子化学法による遷移金属錯体の生成エンタルピー計算
- Author(s)
  清野淳司、中嶋裕也、中井浩巳
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学　東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Harmonic Solvation Model (HSM) for Quantum Chemical Calculation of Condensed-Phase Free Energy
- Author(s)
  Hiromi Nakai
- Organizer
  the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
- Place of Presentation
  Tamkang University, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 量子化学計算による効率的なプロトン親和力の計算手法
- Author(s)
  塚本祐介、五十幡康弘、Jonathan Romero、Andres Reyes、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] ナノスケール反応系のダイナミックスと制御の計算化学基盤の確立
- Author(s)
  中井浩巳
- Organizer
  TCCI　第5回研究会
- Place of Presentation
  自然科学研究機構岡崎コンファレンスセンター大会議室
- Year and Date
  2014-10-17 – 2014-10-18
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Rapid Electron Repulsion Integral Technique for Compounds Including Heavy Elements
- Author(s)
  Masao Hayami, Junji Seino, Hiromi Nakai
- Organizer
  11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
- Place of Presentation
  Smolenice Castle, Slovak Republic
- Year and Date
  2014-09-20 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 液晶ポリマーのフォトルミネッセンスの測定と計算による検証
- Author(s)
  西川聖也、殿井將史、吉川武司、中井浩巳、大木義路
- Organizer
  2014年度電気学会全国大会
- Place of Presentation
  東京都市大学　世田谷キャンパス
- Year and Date
  2015-03-24 – 2015-03-26
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 凝縮系の熱力学量の高精度量子化学計算
- Author(s)
  中井浩巳
- Organizer
  第37回情報化学討論会
- Place of Presentation
  豊橋商工会議所　3Fホール
- Year and Date
  2014-11-27 – 2014-11-28
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] CO2分離回収過程に関する自由エネルギー計算
- Author(s)
  寺西慶、石川敦之、中井浩巳
- Organizer
  TCCI　第5回研究会
- Place of Presentation
  自然科学研究機構岡崎コンファレンスセンター大会議室
- Year and Date
  2014-10-17 – 2014-10-18
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Development of Efficient Two-Component Relativistic Method for Large Systems
- Author(s)
  Hiromi Nakai
- Organizer
  11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
- Place of Presentation
  Smolenice Castle, Slovak Republic
- Year and Date
  2014-09-20 – 2014-09-24
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 「使える理論・情報・計算化学」セッション
- Author(s)
  中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Large-scale relativistic quantum-chemical theory
- Author(s)
  Junji Seino, Hiromi Nakai
- Organizer
  原子衝突学会第39回年会
- Place of Presentation
  東北大学片平キャンパス
- Year and Date
  2014-10-04 – 2014-10-06
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 時間反転対称性を利用した新規相対論的開殻Hartree-Fock法の開発 : KROHF法
- Author(s)
  中村亮太、中野匡彦、清野淳司、中井浩巳
- Organizer
  日本化学会第95春季年会 (2015)
- Place of Presentation
  日本大学　理工学部船橋キャンパス／薬学部
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Liイオン二次電池における溶媒・キャリアイオンとその相互作用に関する理論的研究
- Author(s)
  大越昌樹、石川敦之、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] Decomposition of molecular magnetic coupling constant based on bond-energy density analysis
- Author(s)
  Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
- Place of Presentation
  Tamkang University, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 調和溶媒和モデル(HSM)によるCO2化学吸収法の熱力学計算
- Author(s)
  寺西慶、石川敦之、中井浩巳
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学　東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 遷移金属錯体の生成エンタルピー計算に対する相対論効果
- Author(s)
  中嶋裕也、清野淳司、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 量子化学における第2量子化の手法
- Author(s)
  中井浩巳
- Organizer
  量子化学ウィンタースクール
- Place of Presentation
  岡崎コンファレンスセンター小会議室
- Year and Date
  2014-12-15 – 2014-12-16
- Invited
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 陽電子消滅γ線スペクトルに関する理論的研究：環状化合物への応用
- Author(s)
  岩撫徹、五十幡康弘、中井浩巳
- Organizer
  日本化学会第95春季年会 (2015)
- Place of Presentation
  日本大学　理工学部船橋キャンパス／薬学部
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-26248009
[Presentation] 密度汎関数強束縛分子動力学(DFTB-MD)法による二酸化炭素化学吸収法に関する理論的研究
- Author(s)
  海寳丈彰、窪田崇人、西村好史、中井浩巳
- Organizer
  第4回CSJ化学フェスタ2014
- Place of Presentation
  東京（タワーホール船堀）
- Year and Date
  2014-10-14 – 2014-10-16
- Data Source
  KAKENHI-PROJECT-26248009

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# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
36. 北田敦 (30636254)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
37. 竹中規雄 (00626525)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
38. コソンジェ (90910282)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
39. IKABATA Yasuhiro

# of Collaborated Projects: 1 results

# of Collaborated Products: 18 results
40. USHIO Jiro

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
41. TADA Tsukasa

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
42. ZADKOV Victo

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
43. KOROTEEY Nik

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
44. VICTORN Zado

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
45. NIKOLAIL Kor

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
46. MAIER TONI

# of Collaborated Projects: 1 results

# of Collaborated Products: 9 results
47. MURATA Tsuyoshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
48. MORITA yasushi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
49. SHOJI Yoshiaki

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
50. 関根泰

# of Collaborated Projects: 0 results

# of Collaborated Products: 4 results
51. 本間敬之

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
52. 齊藤真司

# of Collaborated Projects: 0 results

# of Collaborated Products: 6 results
53. 湯川宏

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
54. 吉野正人

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
55. 森永正彦

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
56. 浦谷浩輝

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
57. 清野淳司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
58. 羽會部卓

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
59. 福島孝典

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
60. 西村好史

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
61. 小河脩平

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
62. 永瀬茂

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

NAKAI Hiromi 中井 浩巳

Research Projects

Research Products

Co-Researchers

Innovative energy storage materials based on the peculiar functions realized by isolated molecules/orbitals.

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Clarification of Ubiquitous Proton Function in Photoreceptive Proteins by Quantum Molecular Dynamics SimulationsPrincipal Investigator

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相対論的２成分法に対する新しいハイブリッド密度汎関数の開発Principal Investigator

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Development of accurate quantumchemical computation method for condensed-phase therodynamic properiesPrincipal Investigator

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Development of advanced energy storage system based on overall strategies on new materials and new interface

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Theoretical Study on Function and Dynamics of Ubiquitous HydrogenPrincipal Investigator

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Development of Real-Time Formula of Molecular Theory and Its Applications to Nonequilibrium ProcessesPrincipal Investigator

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Development of accelerated quantum dynamics theoryPrincipal Investigator

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Innovation of 6 Coordinate Hypervalent Compounds Bearing Carbon and Phosphorus as Central Atoms

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電子および原子核波動関数の同時決定法の開発とその応用Principal Investigator

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表面励起プロセスの電子的メカニズムに関する理論的研究Principal Investigator

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量子化学計算におけるLinear-Scaling法の開発とその応用Principal Investigator

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励起分子と固体触媒の構造・振動状態・反応性に関する理論的研究Principal Investigator

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NAKAI Hiromi 中井浩巳