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NAKAI Hiromi  中井 浩巳

Researcher Number 00243056
Other IDs
  • ORCIDhttps://orcid.org/0000-0001-5646-2931
Affiliation (Current) 2023: 早稲田大学, 理工学術院, 教授
Affiliation (based on the past Project Information) *help 2014 – 2022: 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 / Science and Engineering / Physical chemistry / Broad Section E
Except Principal Investigator
Physical chemistry / 工業物理化学・複合材料 / Organic chemistry / Physical chemistry / Science and Engineering / Engineering / Broad Section E
Keywords
Principal Investigator
理論的研究 / 量子化学 / 分子軌道法 / 触媒作用 / 銀触媒 / 非経験的分子軌道法 / NOMO法 / 量子化学計算 / エポキシ化反応 / スーパーオキソ種 … More / 理論触媒設計 / Dipped Adcluster Model(DAM) / メタノール合成 / Cu / 分子性酸化物[V_4O_<12>]^<4-> / C-Cカップリング / 電子移動 / STM / メチル基内部回転 / 衝突断面積 / ソラレン化合物 / EDA法 / PBC計算 / 固体表面 / AIMD法 / エネルギー密度解析 / 核・電子軌道理論 / 分割統治型密度汎関数強束縛法 / 励起状態 / SERS / TDHF法 / 分極率 / エチレン / Dipped Adcluster Model / ペルオキソ種 / SAC-CI法 / 面依存性 / ホルムアルデヒド合成反応 / 活性酸素種 / ZnO触媒 / フォーメート中間体 / 電極表面 / 電極反応 / 無電解鍍金 / 還元剤 / Non-BO理論 / 励起分子 / アンモニアクラスターイオン / π^*-σ^*超共役 / ヘテロバイメタリッククラスター / クラスターモデル / ZnO固体触媒 / Ru(II)-Sn(II)二核錯体触媒 / 酢酸合成 / ab initio NO+MO法 / 振動励起状態 / プロトントンネリング / DNA光付加反応 / 8-MOP / 分子衝突 / ab initio MDシミュレーション / イオン核生成 / ab initio MO-MD法 / NO+MO理論 / Born-Oppenheimer近似 / AIMDシミュレーション / モデリング / アンチモンポルフィリン錯体 / 二酸化チタン / Linear-Scaling法 / 分子積分 / Divide-and-Conquer法 / アルゴリズム / 周期境界条件計算 / wPBEh汎関数 / 元素基底 / 電子間反発積分 / 局在化軌道 / TDDFT計算 / 原子核波動数 / 非断熱理論 / ボルン・オッペンハイマー近似 / 並進運動 / 回転運動 / TRF-Hamiltonian / 原子核波動関数 / 電子核波動関数 / 核 / 電子軌道理論 / 非経験的分子動力学法 / 分割統治電子相関法 / 局所応答分散力法 / 凍結軌道解析 / 量子効果 / 高速化 / 高精度化 / 量子ダイナミックス / 電子状態理論計算 / RT-TDDFT法 / 電子・核軌道理論 / 非定常状態 / 非平衡状態 / DC-DFTB-MDシミュレーション / Liイオン電池 / 表面電解質膜 / CO2分離・回収法 / アミン吸収反応 / ユビキタス水素 / 量子分子動力学法 / プロトン束縛エネルギー / 自由エネルギー / プロトン親和力 / カチオン束縛エネルギー / プロトン移動 / 表面吸着 / 励起ダイナミックス / 縮退軌道間励起 / 光化学反応 / 一般則 / Frozen-Orbital-Analysis / 表面励起ダイナミックス / 走査型トンネル顕微鏡(STM) / 光分解反応 / 多工子吸収過程 / 吸着構造 / 光刺激脱離 / Solid Surface / Surface Adsorbate / Excited Dynamics / Theoreitcal Study / Catalytic Activity / Scanning Tunneling Microscope / Frozen Orbital Analysis / Phtochemical Reaction / 熱力学量 / 溶媒効果 / Henry定数 / CO2化学吸収法 / 遷移金属錯体 / 気液平衡 / 電気化学 / 溶液 / 化学工学 / 生体分子 / 酸・塩基反応 / 熱・統計力学 / 光受容タンパク質 / 量子的分子動力学法 / 遍在プロトン / 励起状態ダイナミクス / 量子的分子動力学（QMD）法 / バクテリオロドプシン（BR） / FoF1-ATP合成酵素 / 光活性イエロータンパク質（PYP） / GPUアクセラレータ … More
Except Principal Investigator
SAC / Dipped Adcluster Model / SAC-CI法 / 触媒反応 / 量子化学 / Quantum Chemistry / 分子動力学計算 / 孤立分子 / 金属酸化物 / 金属クラスター / 金属表面 / 分子軌道法 / 触媒作用 / 固体表面 / 光反応 / 解離吸着 / Catalytic reaction / Metal oxide / Metal cluster / Metal surface / Molcular orbital / SAC - CI method / 表面光化学 / Dipped Adcluster Model(DAM) / 光刺激脱離 / SERS(表面増強ラマン散乱) / STM(走査型トンネル顕微鏡) / SAC-Cl法 / 光分解反応 / 表面光化学反応 / 光触媒反応 / 非断熱遷移 / surface photochemistry / Surface Photochemistry / SAC-CI Method / Photostimulated Desorption / SERS / STM / Catalytic Reaction / 光合成 / 励起状態 / ポルフィリン / ベクトル化 / 高速化 / プログラム / SAC-Cl method / Photosynthesis / Excited state / Porphirin / Vectorization / Acceleration / 光励起分子 / ダイナミックス / 時間分解分光 / 分子構造 / ピコ秒時間分解分光 / 光誘起分子 / 光励起分子ダイナミックス / ピコ秒時間分解ラマン分光 / ピコ秒時間分解紫外可視吸収 / Photoinduced Molecular Structure / Structural Dynamics / Time-Resolved Spectroscopy / 超原子価化合物 / 6配位リンアニオン / 4配位リンアニオン / 5配位炭素化合物 / 6配位炭素化合物 / 5配位リン化合物 / 超原子価 / 6配位炭素種 / チオキサンテンアレン / 6配位リン化学種 / ホスホラニドアニオン / hypervalent compound / 6 coordinate perphosphoranide / 4 coordinate phosphoranide / 5 coordinate carbon species / 6 coordinate carbon species / 5 coordinate phosphorane / 相対論的量子化学 / 2成分相対論 / 密度汎関数理論 / 局所混成汎関数 / 半数値積分 / 密度行列 / 2成分相対論法 / 交換相関汎関数 / 無限次ダグラス・クロール法 / スピン軌道相互作用 / 電池 / 電極 / 酸化還元 / 電解液 / 界面 / 第1原理計算 / 水 / ハイドレートメルト / 孤立電子軌道 / 電気化学 / 軟X線分光 / 格子欠陥 / キャパシタ / 層状化合物 / 誘電率 / リチウムイオン電池 / 水溶液 / 高電圧 / 常温溶解塩 / 電解質 / ドライルーム / 孤立軌道 / 蓄電池 / 電気化学反応 / 電気化学機能 Less

  • Research Projects

    (26 results)

  • Research Products

    (770 results)

  • Co-Researchers

    (64 People)

  •  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
      中井 浩巳
    • 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Host Researcher

    • Host Researcher
      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

All 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [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] 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

      J. Phys. Chem. C

      Volume: 126 Pages: 5224-5232

    • DOI

      10.1021/acs.jpcc.1c09569

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21H01642, KAKENHI-PROJECT-20J23239

  • [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

      Chem. Phys. Lett.

      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 (Sr<sub>1?x</sub>Ba<sub>x</sub>ZrO<sub>3</sub>) 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 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

      Journal of Chemical Theory and Computation

      Volume: 17 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 CeO<sub>2</sub>(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 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 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 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

  • [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 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

  • [Journal Article] Is Oxygen Diffusion Faster in Bulk CeO<sub>2</sub> or on a (111)-CeO<sub>2</sub> 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

    • ISSN
      0366-7022, 1348-0715
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18H05264

  • [Journal Article] Quantum Chemical Calculations for up to One Hundred Million Atoms Using DCDFTBMD 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

    • ISSN
      0366-7022, 1348-0715
    • Language
      English
    • 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 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

    • DOI

      10.1002/anie.202113549

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-20H05869, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H02722

  • [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 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)

    • 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 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 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 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 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 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 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 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 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 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 Pages: 214103-214103

    • DOI

      10.1063/5.0010400

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18K14184, 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

      Journal of Computer Chemistry, Japan

      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] 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 Pages: 97-106

    • DOI

      10.1039/c9cp04739e

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18J21325, 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 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 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 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 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 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

    • ISSN
      0009-2673, 1348-0634
    • Language
      English
    • 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 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

      Journal of Chemical Theory and Computation

      Volume: 15 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

      Journal of Computer Chemistry, Japan

      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 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 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 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 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

    • DOI

      10.1002/wcms.1419

    • 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

      Journal of Computer Chemistry, Japan

      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] 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

      Journal of Computer Chemistry, Japan

      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] 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 Pages: 746-757

    • DOI

      10.1002/tcr.201800141

    • Peer Reviewed
    • Data Source
      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

      The Journal of Physical Chemistry A

      Volume: 122 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 the 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

      The Journal of Physical Chemistry C

      Volume: 122 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

      J. Chem. Phys.

      Volume: 148 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 Pages: 241705-241705

    • DOI

      10.1063/1.5007230

    • Data Source
      KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629

  • [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

      Journal of Computer Chemistry, Japan

      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] 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 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 Pages: 114109-114109

    • DOI

      10.1063/1.5016581

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-16J10586, KAKENHI-PROJECT-15K13629

  • [Journal Article] Release of DCDFTBMD Program2018
    • Author(s)
      NISHIMURA Yoshifumi、YOSHIKAWA Takeshi、NAKAI Hiromi
    • Journal Title

      Journal of Computer Chemistry, Japan

      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] 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 Pages: 2600-2609

    • DOI

      10.1021/acs.jpcb.7b10589

    • 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)
      A. W. Sakti, Y. Nishimura, H. Nakai
    • Journal Title

      Int. J. Quantum Chem.

      Volume: 121 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 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 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 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 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 Pages: 25356-25364

    • DOI

      10.1002/qua.25356

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26248009

  • [Journal Article] Unveiling a new aspect of simple aryboronic esters: Long-lived room-temperature phosphorescence from the 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

      J. Am. Chem. Soc.

      Volume: 139 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 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 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 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 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 M&oslash;ller-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 the Thermodynamic Properties of Amine Solvents for CO<sub>2</sub> Chemical Absorption Using the Cluster-Continuum Model2017
    • Author(s)
      K. Teranishi, A. Ishikawa, H. Sato, H. Nakai
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 90 Issue: 4 Pages: 451-460

    • DOI

      10.1246/bcsj.20160375

    • NAID

      130006770731

    • ISSN
      0009-2673, 1348-0634
    • Language
      English
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-16K17860

  • [Journal Article] Relativistic frozen core potential scheme with relaxation of core electron2017
    • 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 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 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

    • DOI

      10.1149/2.0211702jes

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-15K13629

  • [Journal Article] Computational Chemistry Studies on CO<sub>2</sub> Chemical Absorption Technique: Challenge on Energy and Environmental Issue2016
    • Author(s)
      寺西 慶, 石川 敦之, 中井 浩巳
    • Journal Title

      Journal of Computer Chemistry, Japan

      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] 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 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 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 electrode2016
    • Author(s)
      Atsushi Ishikawa, Hiromi Nakai
    • Journal Title

      Chem. Phys. Lett.

      Volume: 650 Pages: 159-164

    • DOI

      10.1016/j.cplett.2016.03.004

    • Peer Reviewed / Acknowledgement Compliant
    • 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 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 system2016
    • Author(s)
      H. Nakai, A. W. Sakti, Y. Nishimura
    • Journal Title

      J. Phys. Chem. B,

      Volume: 120 (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 Pages: 68-70

    • DOI

      10.2477/jccj.2016-0029

    • NAID

      130005420858

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26248009

  • [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

      Journal of Computer Chemistry, Japan

      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] Three pillars for achieving 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

      Int. J. Quantum Chem.

      Volume: 37 Pages: 1328-1336

    • 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] 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 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 / Acknowledgement Compliant
    • 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 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] 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

      J. Chem. Phys.

      Volume: 142 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) 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 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

      Chemical Physics 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

      J. Comput. Chem.

      Volume: 36 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 Letters

      Volume: 4 (9)

    • 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&ndash;Carbon Bonds: Effect of Attractive C&#x00B7;&#x00B7;&#x00B7;H Interactions and Small Radical Stabilization of Diamondoids2015
    • Author(s)
      D. Cho, K. Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 88 (10) Issue: 12 Pages: 1636-1641

    • DOI

      10.1246/bcsj.20150264

    • NAID

      130005113817

    • ISSN
      0009-2673, 1348-0634
    • Language
      English
    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15K13629, KAKENHI-PROJECT-26248009

  • [Journal Article] Large-scale 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

      Int. J. Quant. Chem. (Perspective)

      Volume: 115 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

      J. Comput. Chem.

      Volume: 36 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) 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

      Theor. Chem. Acc

      Volume: - 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

      Chem. Phys. Lett.

      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

      Journal of Chemical Physics

      Volume: 141 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 relations method for general-contraction basis sets2014
    • Author(s)
      Masao Hayami, Junji Seino, and Hiromi Nakai
    • Journal Title

      J. Comput. Chem.

      Volume: 35 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] 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

      Journal of Computer Chemistry, Japan

      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] 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 Pages: 1473-1480

    • DOI

      10.1002/jcc.23617

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26248009

  • [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)

    • DOI

      10.1002/jcc.23243

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655008

  • [Journal Article] "Divide-andconquer-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) 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

      International Journal of Quantum Chemistry

      Volume: 113(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) 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 Møller–Plesset perturbation theory2013
    • Author(s)
      M. Kobayashi, H. Nakai
    • Journal Title

      J. Chem. Phys

      Volume: 138(4) Pages: 0441021-11

    • DOI

      10.1063/1.4776228

    • 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 parameter2013
    • Author(s)
      T. Yoshikawa, M. Kobayashi1, H. Nakai
    • Journal Title

      Int.J.Quantum Chem.

      Volume: 113(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)

    • 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

      J. Chem. Phys.

      Volume: 136 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

      Chem. Phys.

      Volume: 137 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) 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) Pages: 84108-10

    • DOI

      10.1063/1.3687341

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016

  • [Journal Article] 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 method2012
    • Author(s)
      H. Nakai
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 11 Pages: 1-12

    • DOI

      10.1039/c2cp40153c

    • NAID

      130001908180

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016

  • [Journal Article] Generalized Møller–Plesset multiconfiguration 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 Comput.

      Volume: 8(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) 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) 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) Pages: 0341051-11

    • 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

    • 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 Effects2011
    • Author(s)
      H.Nakai, M.Okoshi, T.Atsumi, Y.Kikuchi, K.-y.Akiba
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 84 Issue: 5 Pages: 505-510

    • DOI

      10.1246/bcsj.20100358

    • NAID

      130004152909

    • ISSN
      0009-2673, 1348-0634
    • Language
      English
    • 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

    • 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

      J. Phys. Chem. Solids

      Volume: 72 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] Density functional theory analysis of reaction mechanism of hypophosphite ions on metal surfaces2011
    • Author(s)
      T. Touma, M. Kobayashi, H. Nakai
    • Journal Title

      Theor.Chem.Acc.

      Volume: 130(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 calculation program based on divide-and-conquer method2011
    • Author(s)
      H.Nakai, M.Kobayashi
    • Journal Title

      Proc.Comput.Sci.

      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) Pages: 0241111-13

    • 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) 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

    • 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.Comput.Chem.

      Volume: 32 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) 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 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) 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) 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) 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 Comput

      Volume: 6(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] 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] 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] 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] 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] 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] 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