TSUNEDA Takao 常田貴夫

Researcher Number	20312994
Other IDs
Affiliation (Current)	2022: 北海道大学, 理学研究院, 博士研究員
Affiliation (based on the past Project Information) *help	2018 – 2019: 神戸大学, 科学技術イノベーション研究科, 特命教授 2017: 山梨大学, 大学院総合研究部, 教授 2014 – 2016: 山梨大学, 総合研究部, 教授 2013: 山梨大学, 学内共同利用施設等, 教授 2012 – 2013: 山梨大学, 燃料電池ナノ材料研究センター, 教授 … More 2011: 山梨大学, 燃料電池ナノ材料研究センター, 特任教授 2010: The Institute of Physical and Chemical Research, 研究員 2009: The Institute of Physical and Chemical Research, 次世代分子理論特別研究ユニット, 副ユニットリーダー 2006 – 2008: 東京大学, 大学院・工学系研究科, 准教授 2005: The University of Tokyo, School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 2005: 東京大学, 大学院工学系研究科, 助教授 2004 – 2005: 東京大学, 大学院・工学系研究科, 助教授 2000 – 2003: 東京大学, 大学院・工学系研究科, 助手 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Science and Engineering / Physical chemistry Except Principal Investigator Physical chemistry / 工業物理化学 / Science and Engineering / Chemistry / Nuclear engineering
Keywords	Principal Investigator 時間依存密度汎関数法 / 密度汎関数法 / 光化学反応 / 領域的自己相互作用補正法 / 解離ポテンシャル / 長距離補正密度汎関数法 / 多配置密度汎関数法 / 電子状態間相互作用 / 自己相互作用誤差 / 交換自己相互作用 … More / van der Waals結合 / 長距離交換相互作用補正法 / van der Waals密度汎関数 / 希ガス二量体の解離ポテンシャル / DFT交換汎関数 / 運動,交換,相関汎関数の横断的関係 / DFT高速計算ソフトウェア / 遷移金属二量体 / 交換汎関数に対する長距離補正法 / 励起状態分子動力学計算法 / 時間依存Kohn-Sham法 / 励起状態分子動力学法 / 交換汎関数 / 共鳴構造 / 配置間相互作用 / 電子励起状態 / 大規模分子の光化学反応 / 内殻電子励起 / 長距離補正(LC)法 / 固体電子のnearsightedness / 固体バンド計算法 / 共鳴電子状態 / 電子相関の二重計算 / 解離ポテンシャル曲線 / 電子状態間交差 / 非断熱相互作用 / ポテンシャルエネルギー曲面 / 酸化チタン光触媒反応 / アルカンのisodesmic分解反応 / 内部転換 / 状態交差 / 無放射遷移 / 大規模分子計算 / 反応の軌道エネルギー論 / 高精度励起エネルギー計算理論 / 反応経路解析 / 反応軌道エネルギー論 / 超高精度時間依存密度汎関数法 / エキシトン結合エネルギー / 燃料電池電解質膜プロトン伝導 / 燃料電池電極触媒酸素還元反応 / 反応解析理論の構築 / 1次元系のバンドギャップ計算 / フロンティア軌道論の拡張 / 2電子励起配置効果の導入 / 固体バンド計算 / 軌道エネルギー / 化学反応解析 / グラフェン / ポリエン / 電子移動反応 / バンドギャップ / 内殻軌道エネルギー / 領域的自己相互作用補正 / 内殻励起・内殻IP … More Except Principal Investigator 密度汎関数法 / 分子理論 / UTChem / 相対論効果 / 励起状態 / 理論化学 / 多参照摂動論 / 分子物理化学 / 電子相関問題 / 電子状態理論 / 多配置摂動法 / MRMP法 / QCASSCF法 / 計算化学 / 長距離補正汎関数 / 軌道エネルギー / ab initio理論 / 相対論 / Douglas-Kroll法 / 長距離補正 / 光反応 / 電子状態計算 / 量子化学 / 光化学 / 反応化学 / 物性化学 / 光化学反応理論 / 非断熱相互作用 / Order-N化アルゴリズム / 反応経路探索 / 内殻軌道 / 自己相互作用補正 / 長距離補正(LC) / 密度汎関数法(DFT) / 非断熱相互作用計算 / 多配置DFT / スピン軌道相互作用 / 開殻TDDFT / Order-N化 / 電子伝達機構 / 擬縮退系 / 多配置電子状態理論 / シミュレーション技法 / 相対論的電子状態理論 / 多配置電子状態炉論 / シミュレーション手法 / 多配置摂動論 / CASVB法 / 相互炭化水素 / ポルフィリン / OP法 / DK3法 / QCAS-SCF法 / RESC法 / MRMP / CASVB / Excited states / Alternant hydrocarbon / porphyrin / OP / DK3 / OCAS-SCF / ab initio分子軌道法 / 相対論的分子理論効果 / ab initio molecular orbital theory / density functional theory / relativistic effects / linear scaling algorithms / long-range corrected functional / correlation effect / ab initio dynamics / レーザ分光 / 量子化学計算 / 酸化還元 / 固液界面 / アクチノイド / 吸着 / 電荷移動 / 配位子架橋 / ウラン / 密度汎関数理論 / EXAFS / 錯体形成 / 鉄 / アクチニド / 放射性廃棄物 / 鉄酸化物 / 移行遅延 / Laser Spectroscopy / Quantum chemical calculation / Redox reactions / Solid / solution interface / Actinides / Koopmans定理 / Kohn-Sham方程式 / LC汎関数 / 励起エネルギー / LC-DFT / TD-DFT / 反応軌道エネルギーダイアグラム / 時間依存密度汎関数法 / ナノグラフェンの励起 / 電子状態 Less

Establishment of Long-Range Corrected Density Functional Theory
- Principal Investigator
  
  HIRAO KIMIHIKO
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
Chemical reaction theory based on orbital energiesPrincipal Investigator
- Principal Investigator
  
  TSUNEDA Takao
- Project Period (FY)
  2012 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Yamanashi
Development of Density Functional Theory
- Principal Investigator
  
  Hirao Kimihiko
- Project Period (FY)
  2011 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute of Physical and Chemical Research
Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution
- Principal Investigator
  
  NAKANO Haruyuki
- Project Period (FY)
  2011 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
共鳴安定化状態のための時間依存密度汎関数法Principal Investigator
- Principal Investigator
  
  常田貴夫
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  The Institute of Physical and Chemical Research
  The University of Tokyo
励起状態間遷移を取り扱える時間依存密度汎関数法Principal Investigator
- Principal Investigator
  
  常田貴夫
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  The Institute of Physical and Chemical Research
  The University of Tokyo
複合電子状態系の光化学反応解析のための時間依存密度汎関数法の開発Principal Investigator
- Principal Investigator
  
  常田貴夫
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo
Mechanisms of Solid-Water Interfacial Reactions Involving Redox Reactions Studied by Laser Spectroscopy and Quantum Chemical Calculation
- Principal Investigator
  
  TANAKA Satoru
- Project Period (FY)
  2005 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Nuclear engineering
- Research Institution
  The University of Tokyo
密度汎関数法に基づく大規模分子の励起状態分子動力学理論の開発Principal Investigator
- Principal Investigator
  
  常田貴夫
- Project Period (FY)
  2002 – 2003
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
Simulation and Dynamics of Real Chemical Systems
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Chemistry
- Research Institution
  The University of Tokyo
次世代分子理論の開発
- Principal Investigator
  
  Hirao Kimihiko
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
密度汎関数法の新しい自己相互作用補正法の開発と高速計算ソフトウェアの構築Principal Investigator
- Principal Investigator
  
  常田貴夫
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo
Development of Molecular Theory for Molecular Design and Reaction Control
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1999 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo

[Book] Time-Dependent Density Functional Theory’’, in Theoretical and Quantum Chemistry at the 21st Century Dawn End2018
- Author(s)
  T. Tsuneda and K. Hirao
- Total Pages
  20
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-17H01188
[Book] “Time-Dependent Density Functional Theory”in“Theoretical and Quantum Chemistry at the 21st Century Dawn End (T. Chakraborty, R. Carbo編著)2018
- Author(s)
  T. Tsuneda, K. Hirao
- Total Pages
  43
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-17H01188
[Book] Theoretical and Quantum Chemistry at the 21st Century Dawn End2017
- Author(s)
  T. Tsuneda, K. Hirao
- Publisher
  Apple Academic Press
- Data Source
  KAKENHI-PROJECT-23225001
[Book] 化学便覧　基礎編　改訂6版2017
- Author(s)
  常田貴夫
- Publisher
  丸善出版
- Data Source
  KAKENHI-PROJECT-23225001
[Book] Density Functional Theory in Quantum Chemistry2014
- Author(s)
  T. Tsuneda
- Total Pages
  300
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-24350005
[Book] 錯体化学会選書10「金属錯体の量子・計算化学」2014
- Author(s)
  山口・榊・増田編著、常田貴夫ら共著
- Total Pages
  529
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-23225001
[Book] Density Functional Theory in Quantum Chemistry2014
- Author(s)
  Takao Tsuneda
- Total Pages
  200
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23225001
[Book] 錯体化学会選書⑩「金属錯体の量子・計算化学」2014
- Author(s)
  常田貴夫ほか著、山口・榊・増田編
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-24350005
[Book] 密度汎関数法の基礎2012
- Author(s)
  常田　貴夫
- Total Pages
  236
- Publisher
  講談社
- Data Source
  KAKENHI-PROJECT-23225001
[Book] 密度汎関数法の基礎2012
- Author(s)
  常田貴夫
- Total Pages
  236
- Publisher
  講談社
- Data Source
  KAKENHI-PROJECT-24350005
[Journal Article] Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation2020
- Author(s)
  M. Kobayashi, M. Harada, H. Takakura, K. Ando, Y. Goto, T. Tsuneda, M. Ogawa, and T. Taketsugu
- Journal Title
  
  ChemPlusChem
  
  Volume: 1 Pages: 1-2
- DOI
  10.1002/cplu.202000338
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Modular synthesis of carbon-substituted furoxans via radical addition pathway and its utility for transformation of aliphatic carboxylic acids based on “build-and-scrap” strategy2020
- Author(s)
  Matsubara, R.; Kim, H.; Sakaguchi, T.; Xie, W.; Zhao, X.; Nagoshi, Y.; Wang, C.; Tateiwa, M.; Ando, A.; Hayashi, M.; Yamanaka, M.; Tsuneda, T.
- Journal Title
  
  Org. Lett.
  
  Volume: 22 Pages: 1182-1187
- DOI
  10.1021/acs.orglett.0c00062
- NAID
  120006811185
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05464, KAKENHI-PROJECT-17H01188
[Journal Article] Synthesis and synthetic application of chloro- and bromofuroxans2020
- Author(s)
  R. Matsubara, A. Ando, H. Hasebe, H. Kim, T. Tsuneda, M. Hayashi
- Journal Title
  
  J. Org. Chem
  
  Volume: 1 Pages: 1-2
- DOI
  10.1021/acs.joc.0c00326
- NAID
  120006844966
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Theoretical investigations on hydrogen peroxide decomposition in aquo2019
- Author(s)
  T. Tsuneda and Y. Tateyama
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 21 Pages: 22990-22998
- DOI
  10.1039/c8cp04299c
- NAID
  120006782281
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Theoretical investigations on geometrical and electronic structures of silver clusters2019
- Author(s)
  T. Tsuneda
- Journal Title
  
  J. Comput. Chem. (Morokuma Festschrift)
  
  Volume: 40 Pages: 206-211
- DOI
  10.1002/jcc.25577
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Density Functional Theory as a Data Science2019
- Author(s)
  T.Tsuneda
- Journal Title
  
  Chem. Rec
  
  Volume: 19 Pages: 23-23
- DOI
  10.1002/tcr.201900081
- NAID
  120006882489
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Roles of silver nanoclusters in surface-enhanced Raman spectroscopy2019
- Author(s)
  T. Tsuneda, T. Iwasa, T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 151 Pages: 094102-094102
- DOI
  10.1063/1.5111944
- NAID
  120006733158
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-18H04496, KAKENHI-PROJECT-17H01188, KAKENHI-PROJECT-17K14428
[Journal Article] Investigations of poor DFT calculations of actinides: Reduction of UO2 2+ ion2019
- Author(s)
  Tatsuya Hattori, Takashi Toraishi, Takao Tsuneda, Satoru Tanaka
- Journal Title
  
  Computational Science and Engineering
  
  Volume: 2 Pages: 551-554
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams2018
- Author(s)
  T. Tsuneda, R. K. Singh, and P. K. Chattaraj
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 20 Pages: 14211-14222
- DOI
  10.1039/c8cp00461g
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] 2,6-Bis(trifluoromethyl)phenyl Boronic Esters as Protective Groups for Diols: A Protection/Deprotection Protocol for Use Under Mild Conditions2018
- Author(s)
  Naoyuki Shimada, Sari Urata, Kenji Fukuhara, Takao Tsuneda, Kazuishi Makino
- Journal Title
  
  Org. Lett.
  
  Volume: 20 Pages: 6064-6068
- DOI
  10.1021/acs.orglett.8b02427
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17K08218, KAKENHI-PROJECT-16K18850, KAKENHI-PROJECT-17H01188
[Journal Article] On low-lying excited states of extended nanographenes2017
- Author(s)
  T. Tsuneda, R. K. Singh, A. Nakata
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 印刷中
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] “Theoretical investigation on degradation mechanism of hydrated Nafion membrane”2017
- Author(s)
  T. Tsuneda, Raman K. Singh, A. Iiyama, K. Miyatake
- Journal Title
  
  ACS Omega
  
  Volume: ２ Pages: 259-265
- DOI
  10.1021/acsomega.7b00594
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] A New Electron-nucleus Correlation Functional forMulticomponent Density Functional Theory2017
- Author(s)
  T. Tsuneda, R. K. Singh, A. Nakata
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: 37 Issue: 5 Pages: 1451-1462
- DOI
  10.2477/jccj.2016-0018
- NAID
  130006892699
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] “On low-lying excited states of extended nanographenes”2017
- Author(s)
  T. Tsuneda, Raman K. Singh, A. Nakata
- Journal Title
  
  J. Comput. Chem.
  
  Volume: ３８ Pages: 2020-2029
- DOI
  10.1002/jcc.24846
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H01188
[Journal Article] “Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes”2017
- Author(s)
  Y. Nishimura, T. Tsuneda, T. Sato, M. Katouda, S. Irle
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 121 Pages: 8999-9010
- DOI
  10.1021/acs.jpcc.6b13002
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-17H01188
[Journal Article] Orbital energy-based reaction analysis of SN2 reactions2016
- Author(s)
  T. Tsuneda, S. Maeda, Y. Harabuchi, R. K. Singh
- Journal Title
  
  Computation "50th Anniversary of the Kohn-Sham Theory - Advances in Density Functional Theory"
  
  Volume: 4 Pages: 1-13
- DOI
  10.3390/computation4030023
- NAID
  120005851048
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Experimental and Theoretical Infrared Spectrum Study on Hydration Nafion Membrane2016
- Author(s)
  R. K. Singh, K. Kunimatsu, K. Miyatake, T. Tsuneda
- Journal Title
  
  Macromolecules
  
  Volume: 49 Pages: 6621-6629
- DOI
  10.1021/acs.macromol.6b00999
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Relationship between orbital energy gaps and excitation energies for long-chain systems2016
- Author(s)
  T. Tsuneda, R. K. Singh and A. Nakata
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 37 Pages: 1451-1462
- DOI
  10.1002/jcc.24357
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350005
[Journal Article] Chemical reaction analyses based on orbitals and orbital energies2015
- Author(s)
  T. Tsuneda
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 115 Pages: 270-282
- DOI
  10.1002/qua.24805
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-23225001
[Journal Article] Self-interaction corrections in density functional theory2014
- Author(s)
  T.Tsuneda, K.Hirao
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 140
- DOI
  10.1063/1.4866996
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-24350005
[Journal Article] Electron-nucleus correlation functional for multicomponent density-functional theory2014
- Author(s)
  T. Udagawa, T. Tsuneda, and M. Tachikawa
- Journal Title
  
  Phys. Rev. A
  
  Volume: 89
- DOI
  10.1103/physreva.89.052519
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-23225001
[Journal Article] Theoretical Investigation of Local Proton Conductance in Proton Exchange Membranes for Fuel Cells2014
- Author(s)
  R. K. Singh, T. Tsuneda, K. Miyatake, and M. Watanabe
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 608 Pages: 11-16
- DOI
  10.1016/j.cplett.2014.05.076
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-23225001
[Journal Article] Long-range Correction for Density Functional Theory2014
- Author(s)
  T. Tsuneda, K. Hirao
- Journal Title
  
  WIREs Computational Molecular Science
  
  Volume: -
- DOI
  10.1002/wcms.1178
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-24350005
[Journal Article] Reactivity index based on orbital energies2014
- Author(s)
  T. Tsuneda and R. K. Singh
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 35 Pages: 1093-1100
- DOI
  10.1002/jcc.23599
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-23225001
[Journal Article] Relativistic Density Functional Theory2014
- Author(s)
  常田貴夫
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: 13 Issue: 1 Pages: 71-82
- DOI
  10.2477/jccj.2013-0013
- NAID
  130003391633
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-23225001
[Journal Article] Reaction energetics on long-range corrected density functional theory: Diels- Alder reactions2013
- Author(s)
  R. K. Singh
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 34 Pages: 379-386
- DOI
  10.1002/jcc.23145
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-24350005
[Journal Article] Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer2013
- Author(s)
  M. A. Addicoat, Y. Nishimura, T. Sato, T. Tsuneda, S. Irle
- Journal Title
  
  J. Chem. Theor. Chem.
  
  Volume: 9 Pages: 3848-3854
- DOI
  10.1021/ct4003515
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-23750007, KAKENHI-PROJECT-24350005
[Journal Article] π-Stacking on Density Functional Ffheory : A review2013
- Author(s)
  T. Tsuneda and T. Taketsugu
- Journal Title
  
  π-Stacked Polymers and Molecules(Springer, Ed. T. Nakano)
  
  Volume: (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350005
[Journal Article] Density functional theory for comprehensive orbital energy calculations2013
- Author(s)
  A. Nakata and T. Tsuneda
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 139 Pages: 64102-64102
- DOI
  10.1063/1.4817404
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-25810015
[Journal Article] π-Stacking on Density Functional Theory: A review2013
- Author(s)
  T. Tsuneda
- Journal Title
  
  π-Stacked Polymers and Molecules (Springer, Ed. T. Nakano)
  
  Volume: なし
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] An examination of density functional theories on isomerization energy calculations of organic molecules2011
- Author(s)
  Jong-Won Song, Takao Tsuneda, Takeshi Sato, Kimihiko Hirao
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Pages: 851-857
- DOI
  10.1007/s00214-011-0997-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001, KAKENHI-PROJECT-23750007
[Journal Article] Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions2011
- Author(s)
  Nakata A , Tsuneda T, Hirao K
- Journal Title
  
  J Chem Phys.
  
  Volume: 135
- DOI
  10.1063/1.3665890
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] An Examination of Density Functionals on Aldol, Mannich, and α-Aminoxylation Reaction Enthalpy Calculations2011
- Author(s)
  Raman K. Singh, Takao Tsuneda, Kimihiko Hirao
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Pages: 153-160
- DOI
  10.1007/s00214-011-0944-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23225001
[Journal Article] Theoretical Investigations on How to Reproduce d-π Bonds : Transition Metal-cation Benzene Complex Calculations2009
- Author(s)
  T.Tsuneda, T.Hirosawa, Y.Nakatsuka, K.Hirao
- Journal Title
  
  Bulletin of Chemical Society of Japan 82
  
  Pages: 1367-1371
- NAID
  10027170058
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] A modified regional self-interaction correction scheme for core excitation energy calculations2009
- Author(s)
  A.Nakata, T.Tsuneda, K.Hirao
- Journal Title
  
  Journal of Computational Chemistry 30
  
  Pages: 2583-2593
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] A modified regional self-interaction correction scheme for core excitation energy calculations2009
- Author(s)
  A.Nakata, T.Tsuneda, K.Hirao
- Journal Title
  
  Journal of Computational Chemistry 30
  
  Pages: 2583-2593
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite : A combined DFT and EXAFS study2009
- Author(s)
  T.Hattori, T.Saito, K.Ishida, A.C.Scheinost, T.Tsuneda, S.Nagasaki, S.Tanaka
- Journal Title
  
  Geochimica et Cosmochimica Acta 73
  
  Pages: 5975-5988
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite : A combined DFT and EXAFS study2009
- Author(s)
  T.Hattori, T.Saito, K.Ishida, A.C.Scheinost, T.Tsuneda, S.Nagasaki, S.Tanaka
- Journal Title
  
  Geochimica et Cosmochimica Acta 73
  
  Pages: 5975-5988
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Theoretical Investigations on How to Reproduce d-π Bonds : Transition Metal-cation Benzene Complex Calculations2009
- Author(s)
  T.Tsuneda, T.Hirosawa, Y.Nakatsuka, K.Hirao
- Journal Title
  
  Bulletin of Chemical Society of Japan 82
  
  Pages: 1367-1371
- NAID
  10027170058
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] Spectroscopic Tracking of Structural Evolution in Ultrafast Photoisomerization2008
- Author(s)
  S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, T Tohom
- Journal Title
  
  Science 322
  
  Pages: 1073-1077
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] A modified regional self-interaction correction scheme for core excitation energy calculations2008
- Author(s)
  A. Nakata, T. Tsuneda, K. Hirao,
- Journal Title
  
  Journal of Computational Chemistry (in press)(印刷中)(掲載確定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] A modified regional self-interaction correction scheme for core excitation energy calculations2008
- Author(s)
  A. Nakata, T. Tsuneda, K. Hirao
- Journal Title
  
  Journal of Computational Chemistry (in press)(印刷中)(掲載確定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] A dual-level state-specific time-dependent density-functional theory2008
- Author(s)
  S. Tokura, T. Sato, T. Tsuneda, T. Nakajima, and K. Hirao
- Journal Title
  
  Journal of Computational Chemistry 29
  
  Pages: 1187-1197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029009
[Journal Article] Water cluster anions studied by the long-range corrected density functional theory2008
- Author(s)
  K. Yagi, Y. Okano, T. Sato, Y. Kawashima. T. Tsuneda. K. Hirao
- Journal Title
  
  Journal of Physical Chemistry A 112
  
  Pages: 9845-9853
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Water cluster anions studied by the long-range corrected density functional theory2008
- Author(s)
  K. Yagi, Y. Okano, T. Sato, Y. Kawashima, T. Tsuneda, K. Hirao
- Journal Title
  
  Journal of Physical Chemistry A 112
  
  Pages: 9845-9853
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] Spectroscopic Tracking of Structural Evolution in Ultrafast Photoisomerization2008
- Author(s)
  S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, T. Tahara
- Journal Title
  
  Science 322
  
  Pages: 1073-1077
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter2007
- Author(s)
  J. Song, T. Hirosawa, T. Tsuneda, and K. Hirao
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages: 1541051-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029009
[Journal Article] Along-range corrected density functional study of intermolecular interactions: Balanced description of various types of interactions2007
- Author(s)
  T. Sato, T. Tsuneda, and K. Hirao
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages: 234141-12
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029009
[Journal Article] Investigation of poor DFT calculations of actinides : Reduction of UO^<2+>_2 ion2006
- Author(s)
  Hattori, T., Toraishi, T., Tsuneda, T., Tanaka, S.
- Journal Title
  
  Lecture Series on Computer and Computational Science ; Recent Progress in Computational Science and Engineering 74
  
  Pages: 551-554
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17206098
[Journal Article] An efficient state-specific scheme of time-dependent density functional theory2006
- Author(s)
  M.Chiba, T.Tsuneda, K.Hirao
- Journal Title
  
  Chemical Physics Letters 420
  
  Pages: 391-396
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Investigation of poor DFT calculations of actinides : Reduction of UO_2^<2+> ion2006
- Author(s)
  Hattori, T., Toraishi, T., Tsuneda, T., Tanaka, S.
- Journal Title
  
  Lecture Series on Computer and Computational Science ; Recent Progress in Computational Science and Engineering 74
  
  Pages: 551-554
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17206098
[Journal Article] Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory2006
- Author(s)
  M.Chiba, T.Tsuneda, K.Hirao
- Journal Title
  
  J.Chem.Phys. 124
  
  Pages: 144106-144106
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Theoretical and Computational Chemistry 4
  
  Pages: 265-280
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthalene dimer2005
- Author(s)
  Sato T, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 123
  
  Pages: 104307-104307
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical investigation of adsorption of organic molecules onto Fe (110) surface2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Molecular. Structure-THEOCHEM 716
  
  Pages: 45-60
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A density-functional study on pi-aromatic interaction : Benzene dimer and naphthal ene dimer2005
- Author(s)
  Sato T, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 123
  
  Pages: 104307-104307
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical investigation of adsorption of organic molecules onto Fe(110) surface2005
- Author(s)
  Yanagisawa S, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Molecular. Structure-THEOCHEM 716
  
  Pages: 45-60
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Van der Waals interaction studied by density functional theory2005
- Author(s)
  T.Sato, T.Tsuneda, K.Hirao
- Journal Title
  
  Mol.Phys.(Handy special issue) (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Theoretical investigations of the adsorptions of organic molecules onto Fe surface2005
- Author(s)
  S.Yanagisawa, T.Tsuneda, Hirao, Y.Matsuzaki
- Journal Title
  
  THEOCHEM (in press)
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method2005
- Author(s)
  Kamiya M, Sekino H, Tsuneda T, Hirao K
- Journal Title
  
  Journal of Chemical Physics 122
  
  Pages: 234111-234111
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] A long-range-corrected time-dependent density functional theory2004
- Author(s)
  Y.Tawada, T.Tsuneda, S.Yanagisawa, T.Yanai, K.Hirao
- Journal Title
  
  J.Chem.Phys. 120
  
  Pages: 8425-8433
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Investigation of dominant electron configurations in time-dependent density functional theory2004
- Author(s)
  S.Yanagisawa, T.Tsuneda, K.Hirao
- Journal Title
  
  J.Theor.Comput.Chem.(APCTCC Special Issue) 4
  
  Pages: 1-16
- Data Source
  KAKENHI-PROJECT-14002004
[Journal Article] Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
- Author(s)
  R.Kishi, S.Bonness, K.Yoneda, M.Nakano, E.Botek, B.Champagne, T.Kubo, K.Kamada, K.Ohta, T.Tsuneda
- Journal Title
  
  Journal of Chemical Physics (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Calculations of Alkane Energies Using Long-range Corrected DFT Combined with Intramolecular van der Waals Correlation
- Author(s)
  J.Song, T.Tsuneda, T.Sato, K.Hirao
- Journal Title
  
  Organic Letters (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Modified regional self-interaction correction scheme based on pseudospectral method
- Author(s)
  A.Nakata, T.Tsuneda, K.Hirao
- Journal Title
  
  Journal of Physical Chemistry A (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] Modified regional self-interaction correction scheme based on pseudospectral method
- Author(s)
  A.Nakata, T.Tsuneda, K.Hirao
- Journal Title
  
  Journal of Physical Chemistry A (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038012
[Journal Article] Calculations of Alkane Energies Using Long-range Corrected DFT Combined with Intramolecular van der Waals Correlation
- Author(s)
  J.Song, T.Tsuneda, T.Sato, K.Hirao
- Journal Title
  
  Organic Letters (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Journal Article] Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
- Author(s)
  R.Kishi, S.Bonness, K.Yoneda, M.Nakano, E.Botek, B.Champagne, T.Kubo, K.Kamada, K.Ohta, T.Tsuneda
- Journal Title
  
  Journal of Chemical Physics (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] 反応軌道エネルギー論の展開2019
- Author(s)
  常田貴夫
- Organizer
  NTChemWorkshop2019
- Invited
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] 反応軌道エネルギーダイアグラムによる軌道論解析の高度化2019
- Author(s)
  常田貴夫
- Organizer
  第122回触媒討論会特別講演
- Invited
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] 軌道エネルギーにもとづく新しい反応軌道論とその展望2019
- Author(s)
  常田貴夫
- Organizer
  第43回産応協セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Reaction analysis based on orbital energies: An advanced reaction orbital theory theory2018
- Author(s)
  T.Tsuneda
- Organizer
  The International Summer workshop 2018 on First Principles Electronic Structure Calculations in ISSP (ISS2018)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] “Reactive orbital energy theory and its potentials2017
- Author(s)
  常田貴夫
- Organizer
  “Asia Pacific Conference in Theoretical and Computational Chemistry (APCTCC8)”
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] “Reactive orbital energy theory based on the quantitative orbital energies of long-range corrected DFT”2017
- Author(s)
  常田貴夫
- Organizer
  “EMN Meeting on Computation and Theory - 2017”
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Long-range exchange interactions in DFT and its significance in chemical reactions”2017
- Author(s)
  常田貴夫
- Organizer
  “Interdisciplinary symposium on modern density functional theory (iDFT)”
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] “Role of metal ion hydration complexes in H2O2 decomposition reactions”2017
- Author(s)
  常田貴夫
- Organizer
  “International Symposium ‘Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01188
[Presentation] Theoretical Investigation on Proton Conductance Mechanism in Proton Exchange Membranes2016
- Author(s)
  T. Tsuneda
- Organizer
  PRiME 2016
- Place of Presentation
  Honolulu, USA
- Year and Date
  2016-10-02
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Reaction analyses based on orbital energies2016
- Author(s)
  T. Tsuneda
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry APCTCC7
- Place of Presentation
  Kaoshiung, Taiwa
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 拡張系のエキシトン結合エネルギー2016
- Author(s)
  常田貴夫
- Organizer
  研究会　凝縮系の理論化学
- Place of Presentation
  琉球大学（沖縄県）
- Year and Date
  2016-03-10
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 拡張系のエキシトン結合エネルギー2016
- Author(s)
  常田貴夫
- Organizer
  研究会　凝縮系の理論化学
- Place of Presentation
  琉球大学（沖縄県中頭郡西原町）
- Year and Date
  2016-03-10
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 拡張系励起の長距離交換と2電子励起の効果2016
- Author(s)
  常田貴夫
- Organizer
  量子化学の最近の進展 -大規模・複雑系の量子化学シミュレーション-
- Place of Presentation
  理化学研究所計算科学研究機構（兵庫県神戸市）
- Year and Date
  2016-03-23
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Theoretical investigation on local proton conductance in proton exchange membranes2016
- Author(s)
  T. Tsuneda
- Organizer
  EMN Meeting on Membranes - 2016
- Place of Presentation
  Dubai, United Arab Eminates
- Year and Date
  2016-04-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Reaction analyses based on orbital energies2016
- Author(s)
  T. Tsuneda
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
- Place of Presentation
  Ambassador Hotel, Kaohsiung, Taiwan
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 拡張系励起の長距離交換と2電子励起の効果2016
- Author(s)
  常田貴夫
- Organizer
  シンポジウム「量子化学の最近の進展 - 大規模・複雑系の量子化学シミュレーション -」
- Place of Presentation
  理化学研究所計算科学研究機構（兵庫県神戸市）
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 化学反応の軌道・軌道エネルギー論2015
- Author(s)
  常田貴夫
- Organizer
  第5回量子化学スクール
- Place of Presentation
  分子科学研究所岡崎コンファレンスセンター（愛知県岡崎市）
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Theoretical Investigations on Band Gaps of Extended Systems2015
- Author(s)
  T. Tsuneda
- Organizer
  The 36th Progress in Electromagnetics Research Symposium (PIERS 2015)
- Place of Presentation
  Prague, Czech Republic
- Year and Date
  2015-07-06
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 燃料電池の理論研究：電解質膜を中心に2015
- Author(s)
  常田貴夫
- Organizer
  素戦略プロジェクト　触媒・電池元素戦略研究拠点第7回公開シンポジウム
- Place of Presentation
  京都大学桂キャンパス（京都府）
- Year and Date
  2015-09-25
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Reconsideration of chemical reactivity indices2015
- Author(s)
  T. Tsuneda
- Organizer
  The 6th Japan-Czech-Slovak International Symposium on Theoretical Chemistry (JCS-2015)
- Place of Presentation
  Congress Center of the Slovak Academy of Sciences, Bratislava, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Theoretical Investigations on Band Gaps of Extended Systems2015
- Author(s)
  T. Tsuneda
- Organizer
  The 36th Progress in Electromagnetics Research Symposium (PIERS 2015)
- Place of Presentation
  TOP Hotel Prague, Prague, Czech Republic
- Year and Date
  2015-06-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 燃料電池の理論研究：電解質膜を中心に2015
- Author(s)
  常田貴夫
- Organizer
  元素戦略プロジェクト　触媒・電池元素戦略研究拠点第7回公開シンポジウム
- Place of Presentation
  京都大学（京都府京都市）
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 化学反応の軌道・軌道エネルギー論2015
- Author(s)
  常田貴夫
- Organizer
  第5回量子化学スクール
- Place of Presentation
  岡崎コンファレンスセンター（愛知県）
- Year and Date
  2015-11-17
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Reconsideration of chemical reactivity indices2015
- Author(s)
  T. Tsuneda
- Organizer
  The 6th Japan-Czech-Slovak International Symposium on Theoretical Chemistry (JCS-2015)
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Relationship between excitation energies and orbital energy gaps for large systems2015
- Author(s)
  T. Tsuneda
- Organizer
  The 9th International Conference on Computational Physics (ICCP9)
- Place of Presentation
  University of Singapore, Singapore
- Year and Date
  2015-01-07
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] On the difference between band gaps and orbital energy gaps2015
- Author(s)
  T. Tsuneda
- Organizer
  A cluster of topical meeting on Current Trends in Condensed Matter Physics (CTCMP) 2015
- Place of Presentation
  Bhubaneswar, India
- Year and Date
  2015-02-19
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Present and Future Status of Quantum Chemistry2014
- Author(s)
  T. Tsuneda
- Organizer
  3rd Frontier Chemistry Center (FCC) International Symposium
- Place of Presentation
  Hokkaido University, Sapporo, Hokkaido
- Year and Date
  2014-07-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 理論化学の現在と未来2014
- Author(s)
  常田貴夫
- Organizer
  第42回北大理論化学セミナー
- Place of Presentation
  北海道大学、北海道札幌市
- Year and Date
  2014-06-12
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Looking Toward Quantum Chemistry on the Exascale2014
- Author(s)
  T. Tsuneda
- Organizer
  US-Japan Workshop on Exascale Applications
- Place of Presentation
  Gatlinburg, USA
- Year and Date
  2014-09-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Orbital energy gaps vs excitation energies for extended systems2014
- Author(s)
  T. Tsuneda
- Organizer
  10th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
- Place of Presentation
  Santiago, Chile
- Year and Date
  2014-10-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 理論化学の現在と未来2014
- Author(s)
  常田貴夫
- Organizer
  第42回北大理論化学セミナー
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2014-06-12
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 軌道エネルギーにもとづく化学反応の新しい解析法2013
- Author(s)
  常田貴夫
- Organizer
  日本分析化学会第62年会特別シンポジウム
- Place of Presentation
  近畿大学、大阪
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] A reactivity index based on orbital energies2013
- Author(s)
  T. Tsuneda
- Organizer
  8th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VIII会議)
- Place of Presentation
  ブダペストコングレスセンター（ブダペスト（ハンガリー））
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 軌道エネルギーにもとづく化学反応経路解析法2013
- Author(s)
  常田貴夫
- Organizer
  第7回分子科学討論会2013京都
- Place of Presentation
  京都テルサ、京都
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 軌道エネルギー研究の歴史と最近の進展2013
- Author(s)
  常田　貴夫
- Organizer
  第24回量子化学セミナー
- Place of Presentation
  早稲田大学、東京都
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 軌道エネルギーに関する最新の研究2013
- Author(s)
  常田貴夫
- Organizer
  スーパーコンピュータワークショップ2013
- Place of Presentation
  自然科学研究機構分子科学研究所計算科学研究センター(愛知県)(招待講演)
- Year and Date
  2013-01-22
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 内殻・価電子軌道エネルギーを定量的に与える理論2013
- Author(s)
  常田貴夫、中田彩子
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡あいれふ、福岡
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] Density functional theory for comprehensive orbital energy calculations2013
- Author(s)
  T. Tsuneda
- Organizer
  2013 International Workshop on Computational Science and Engineering
- Place of Presentation
  National Taiwan University, Taipei, Taiwan
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] A LC-DFT + vdW Study of the Diels-Alder Reactions and the Global Hardness Response Analysis2013
- Author(s)
  R. K. Singh, T. Tsuneda
- Organizer
  第7回分子科学討論会2013京都
- Place of Presentation
  京都テルサ、京都
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 軌道エネルギー研究の歴史と最近の進展2013
- Author(s)
  常田貴夫
- Organizer
  第25回量子化学セミナー
- Place of Presentation
  早稲田大学(東京都)(招待講演)
- Year and Date
  2013-01-17
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Density functional theory for comprehensive orbital energy calculations2013
- Author(s)
  T. Tsuneda
- Organizer
  2013 International Workshop on Computational Science and Engineering
- Place of Presentation
  国立台湾大学（台湾台北市）
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] DFTによる分散力結合計算での長距離補正の必要性2013
- Author(s)
  常田貴夫
- Organizer
  日本物理学会第68回年次大会
- Place of Presentation
  広島大学(広島県)(招待講演)
- Year and Date
  2013-03-28
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 長距離補正密度汎関数法が導く新しい量子化学2013
- Author(s)
  常田貴夫
- Organizer
  第18回高分子計算機科学研究会講座
- Place of Presentation
  東京工業大学、東京
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 軌道エネルギーにもとづく化学反応経路解析法2013
- Author(s)
  常田貴夫
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ（京都府京都市）
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 軌道エネルギーに関する最新の研究2013
- Author(s)
  常田　貴夫
- Organizer
  スーパーコンピュータワークショップ
- Place of Presentation
  岡崎コンファレンスセンター、岡崎市
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] DFT交換相関汎関数とその補正2013
- Author(s)
  常田貴夫
- Organizer
  新化学技術推進協会（JACI）計算化学勉強会
- Place of Presentation
  JACI、東京
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] DFT交換相関汎関数とその補正2013
- Author(s)
  常田貴夫
- Organizer
  次世代計算化学技術セミナー
- Place of Presentation
  新化学技術推進協会(JACI)（東京都千代田区）
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 長距離補正密度汎関数法が導く新しい量子化学2013
- Author(s)
  常田貴夫
- Organizer
  第18回高分子計算機科学研究会講座
- Place of Presentation
  東京工業大学蔵前会館ロイアルブルーホール（東京都目黒区）
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 内殻・価電子軌道エネルギーを定量的に与える理論2013
- Author(s)
  常田貴夫
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター（あいれふ）（福岡県福岡市）
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 軌道エネルギーにもとづく化学反応の新しい解析法2013
- Author(s)
  常田貴夫
- Organizer
  日本分析化学会第62年会
- Place of Presentation
  近畿大学東大阪キャンパス（大阪府東大阪市）
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] DFTによる分散力結合計算での長距離補正の必要性2012
- Author(s)
  常田　貴夫
- Organizer
  日本物理学会第68回年次大会シンポジウム
- Place of Presentation
  広島大学、東広島市
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 化学のための密度汎関数理論2012
- Author(s)
  常田　貴夫
- Organizer
  第52回分子科学若手の会夏の学校
- Place of Presentation
  東京大学、東京都
- Invited
- Data Source
  KAKENHI-PROJECT-23225001
[Presentation] 化学のための密度汎関数理論2012
- Author(s)
  常田貴夫
- Organizer
  第52回分子科学若手の会夏の学校
- Place of Presentation
  東京大学(東京都)(招待講演)
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] DFT計算における長距離交換補正の必然性2010
- Author(s)
  常田貴夫
- Organizer
  「実在系の分子理論」成果報告会
- Place of Presentation
  東京大学ルヴェソンヴェール駒場, 東京
- Year and Date
  2010-03-06
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] Long-range exchange interactions of metal electrons2010
- Author(s)
  常田貴夫
- Organizer
  The International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  Fukui Institute of Computational Chemistry, Kyoto Univ., Kyoto
- Year and Date
  2010-01-07
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] DFT計算における長距離交換補正の必然性2010
- Author(s)
  常田貴夫
- Organizer
  「実在系の分子理論」成果報告会
- Place of Presentation
  東京大学ルヴェソンヴェール駒場, 東京
- Year and Date
  2010-03-06
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] Long-range exchange interactions of metal electrons2010
- Author(s)
  常田貴夫
- Organizer
  The International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  Fukui Institute of Computational Chemistry, Kyoto Univ., Kyoto
- Year and Date
  2010-01-07
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] Recent Applications of Long-range Corrected Time-Dependent Density Functional Theory2009
- Author(s)
  常田貴夫
- Organizer
  The 3rd Japan-Czech-Slovak Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Comenius University, Bratislava, Slovakia
- Year and Date
  2009-09-10
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] DFTの最新の動向と展望2009
- Author(s)
  常田貴夫
- Organizer
  「実在系の分子理論」研究交流会
- Place of Presentation
  金沢文化ホール, 金沢
- Year and Date
  2009-09-04
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] 多配置密度汎関数理論のための補正法の開発2009
- Author(s)
  常田貴夫、千葉真人、中野晴之
- Organizer
  「実在系の分子理論」研究交流会
- Place of Presentation
  東京大学武田先端知ビル, 東京
- Year and Date
  2009-05-30
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] Recent Applications of Long-range Corrected Time-Dependent Density Functional Theory2009
- Author(s)
  常田貴夫
- Organizer
  The 3rd Japan-Czech-Slovak Joint Symposium for Theoretical/Computational Chemistry
- Place of Presentation
  Comenius University, Bratislava, Slovakia
- Year and Date
  2009-09-10
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] Time-Dependent Density Functional Theory Calculations of Photochemistry2009
- Author(s)
  常田貴夫
- Organizer
  RIKEN seminar
- Place of Presentation
  RIKEN, Wako
- Year and Date
  2009-08-20
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] A Multiconfigurational Density Functional Theory2009
- Author(s)
  常田貴夫
- Organizer
  Seventh International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2009)
- Place of Presentation
  Rodos Palace Hotel, Rodos, Greek
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] A Multiconfigurational Density Functional Theory2009
- Author(s)
  常田貴夫
- Organizer
  Seventh International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2009)
- Place of Presentation
  Rodos Palace Hotel, Rodos, Greek
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] Time-Dependent Density Functional Theory Calculations of Photochemistry2009
- Author(s)
  常田貴夫
- Organizer
  RIKEN special seminar
- Place of Presentation
  RIKEN, Wako
- Year and Date
  2009-08-20
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] 多配置密度汎関数理論のための補正法の開発2009
- Author(s)
  常田貴夫、千葉真人、中野晴之
- Organizer
  「実在系の分子理論」研究交流会
- Place of Presentation
  東京大学武田先端知ビル, 東京
- Year and Date
  2009-05-30
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] DFTの最新の動向と展望2009
- Author(s)
  常田貴夫
- Organizer
  「実在系の分子理論」研究交流会
- Place of Presentation
  金沢文化ホール, 金沢
- Year and Date
  2009-09-04
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] オルトケイ酸存在下でのギブサイト表面へのウラニルの吸着挙動に関する理論計算2008
- Author(s)
  服部達哉, 石田圭輔, 斉藤拓巳, 常田貴夫, 田中知
- Organizer
  日本原子力学会「2008年春の年会」
- Place of Presentation
  大阪大学
- Year and Date
  2008-03-26
- Data Source
  KAKENHI-PROJECT-17206098
[Presentation] Long-range corrected density functional theory and its progress2008
- Author(s)
  T. Tsuneda
- Organizer
  Gordon Research Conference : Computational Chemistry
- Place of Presentation
  Mount Holyoke College, Boston, USA
- Year and Date
  2008-07-29
- Data Source
  KAKENHI-PROJECT-20038012
[Presentation] Long-range corrected density functional theory and its progress2008
- Author(s)
  T. Tsuneda
- Organizer
  Gordon Research Conference: Computational Chemistry
- Place of Presentation
  Mount Holyoke College, Boston, USA
- Year and Date
  2008-07-29
- Data Source
  KAKENHI-PROJECT-20350002
[Presentation] Long-range corrected time-dependent density functional theory2007
- Author(s)
  T. Tsuneda
- Organizer
  ISSP International Workshop and Symposium on "Foundations and Applications of the Density Functional Theory"
- Place of Presentation
  東京大学物性科学研究所
- Year and Date
  2007-08-02
- Data Source
  KAKENHI-PROJECT-19029009
[Presentation] Orbital energy gaps vs excitation energies for extended systems
- Author(s)
  T. Tsuneda
- Organizer
  10th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014)
- Place of Presentation
  Casa Piedra Santiago, Santiago (Chile)
- Year and Date
  2014-10-05 – 2014-10-10
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Looking Toward Quantum Chemistry on the Exascale
- Author(s)
  T. Tsuneda
- Organizer
  US-Japan Workshop on Exascale Applications, Gatlinburg
- Place of Presentation
  Park Vista Hotel, Gatlinburg, Tennessee (USA)
- Year and Date
  2014-09-05 – 2014-09-06
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] 拡張系の軌道エネルギー差と励起エネルギーの関係性
- Author(s)
  常田貴夫
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学東広島キャンパス（広島県東広島市）
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] On the difference between band gaps and orbital energy gaps
- Author(s)
  T. Tsuneda
- Organizer
  A cluster of topical meeting on Current Trends in Condensed Matter Physics (CTCMP) 2015
- Place of Presentation
  National Institute of Science Education and Research (NISER), Bhubaneswar (India)
- Year and Date
  2015-02-19 – 2015-02-22
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Relationship between excitation energies and orbital energy gaps for large systems
- Author(s)
  T. Tsuneda
- Organizer
  The 9th International Conference on Computational Physics (ICCP9)
- Place of Presentation
  the National University of Singapore (Singapore)
- Year and Date
  2015-01-07 – 2015-01-11
- Invited
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Reactivity index based on orbital energies
- Author(s)
  T. Tsuneda
- Organizer
  第30回化学反応討論会
- Place of Presentation
  イーグレ姫路（兵庫県姫路市）
- Year and Date
  2014-06-04 – 2014-06-06
- Data Source
  KAKENHI-PROJECT-24350005
[Presentation] Present and Future Status of Quantum Chemistry
- Author(s)
  T. Tsuneda
- Organizer
  3rd Frontier Chemistry Center (FCC) International Symposium
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2014-06-13 – 2014-06-14
- Invited
- Data Source
  KAKENHI-PROJECT-24350005

1. Hirao Kimihiko (70093169)

# of Collaborated Projects: 5 results

# of Collaborated Products: 20 results
2. NAKAJIMA Takahito (10312993)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
3. NAKANO Haruyuki (90251363)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
4. KAWASHIMA Yukio (90452739)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. WATANABE Yoshihiro (20315055)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. YOSHIDA Norio (10390650)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. TANAKA Satoru (10114547)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
8. NAGASAKI Shinya (20240723)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. TORAISHI Takashi (40376497)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
10. KIMURA Takaumi (20354897)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. SAITO Takumi (90436543)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
12. SATO Takeshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
13. 山中正浩

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
14. 立川仁典

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
15. 宇田川太郎

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
16. 岩佐豪

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
17. 中田彩子

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
18. 牧野一石

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
19. 嶋田修之

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

TSUNEDA Takao 常田 貴夫

Research Projects

Research Products

Co-Researchers

Establishment of Long-Range Corrected Density Functional Theory

Principal Investigator

Project Period (FY)

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Research Institution

Chemical reaction theory based on orbital energiesPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

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Research Institution

Development of Density Functional Theory

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Development of multiconfigurational electronic structure theory and simulation method for quasidegenerate systems in solution

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

共鳴安定化状態のための時間依存密度汎関数法Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

励起状態間遷移を取り扱える時間依存密度汎関数法Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

複合電子状態系の光化学反応解析のための時間依存密度汎関数法の開発Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Mechanisms of Solid-Water Interfacial Reactions Involving Redox Reactions Studied by Laser Spectroscopy and Quantum Chemical Calculation

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

密度汎関数法に基づく大規模分子の励起状態分子動力学理論の開発Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Simulation and Dynamics of Real Chemical Systems

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

次世代分子理論の開発

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

密度汎関数法の新しい自己相互作用補正法の開発と高速計算ソフトウェアの構築Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Development of Molecular Theory for Molecular Design and Reaction Control

Principal Investigator

Project Period (FY)

Research Category

TSUNEDA Takao 常田貴夫

[Book] 化学便覧　基礎編　改訂6版2017