KATO Shigeki 加藤重樹

Researcher Number	20113425
Affiliation (based on the past Project Information) *help	2007 – 2010: Kyoto University, Chemistry Department, Professor 2002 – 2009: 京都大学, 理学研究科, 教授 2006: 京都大学, 大学院理学研究科, 教授 2005: 京都大学, 大学院・理学研究科, 教授 1995 – 2002: 京都大学, 大学院・理学研究科, 教授 … More 1990 – 1996: Faculty of Science, Kyoto University, 理学部, 教授 1987 – 1989: 東京大学, 教養学部, 助教授 1986 – 1987: 東京大学, 教養学部・化学科, 助教授 1986: 東大, 教養部, 助教授 Less
Review Section/Research Field	Principal Investigator 物理化学一般 / Physical chemistry / Physical chemistry / Science and Engineering / 構造化学 Except Principal Investigator 物理化学一般 / Physical chemistry / Science and Engineering / 構造化学
Keywords	Principal Investigator 化学反応 / ポテンシャル面 / 溶液 / 励起状態 / 溶媒効果 / ダイナミックス / 光化学過程 / 電子状態 / 液体統計力学 / 酵素反応 … More / 溶液内反応 / 分子動力学 / 積分方程式 / 自由エネルギー面 / 溶液反応 / 自由エネルギー / 反応動力学 / 励起分子 / 光解離反応 / Chemical Reaction / chemical reaction / excited state / 溶液ダイナミックス / dynamics / 電子移動 / 有機金属 / 溶媒 / メンシュトキン反応 / 溶媒和自由エネルギー / 互変異性 / ピロリン酸 / 理論化学 / QM/MM法 / 量子化学 / 統計力学 / タンパク質 / QM/MM / QM・MM法 / 触媒 / 溶媒内反応 / QM / MM法 / 無輻射遷移 / 反応座標 / 非断熱遷移 / 分子内電子移動 / 反応性散乱 / 半古典理論 / 電子状態緩和 / 水の集団運動 / 化学反応動力学 / 反応理論 / 気相素反応 / 電子励起状態の緩和 / 反応系の集団運動 / Reaction Dynamics / Reactive Scattering / Semicalssical Theory / Electronic Relaxation / Photodissociation / Collective Motion / Reactions in Solution / 分子理論 / 光誘起電子移動反応 / Norrishi typeII反応 / Norrish typeII反応 / 電子移動反応 / Norrish typeII / ジラジカル / 分子軌道法 / Solution Phase Reaction / Photochemical Processes / Molecular Theory / Electron Transfer / Norrish type II Reaction / Molecular Dynamics / Free Energy Surface / 電子理論 / 高周期典型元素 / 遷移金属元素 / 軌道相互作用理論 / 反応性理論 / electronic structure theory / heavy elements / transition metal / orbital interaction theory / 反応ダイナミックス / 電荷分極 / 振動緩和 / 拡散 / 電荷揺らぎ / 分子動力学計算 / 反応中間体 / 拡散速度 / 長距離電子移動反応 / ポルフィリン / solution / ab initio calculation / molecular dynamics / electron polarization / integral equation / dielectric relaxation / 積分方程式理論 / 電荷移動反応 / Potential Surface / Dynamics / Reaction Path / Hamiltonian / Charge Polarization / Vibrationa Spectra / Water / 量子ダイナミックス / 振動励起状態 / レベル統計 / potential energy surfaces / quantum dynamics / photo-dissociation / RISM-SCF法 / 分極可能電荷モデル / 生体 / 電子緩和 / 円錐交差 / 電荷移動 / chemical reactions / free energy surfaces / enzymatic reactions / reactions in solution / RISM-SCF method / polarizable charge model … More Except Principal Investigator 化学反応 / 理論化学 / 反応動力学 / ダイナミクス / 複雑化学系 / 溶液 / 化学反応ダイナミックス / 特異性 / 揺らぎ / 凝縮系 / 遷移金属錯体 / ダイナミックス / 分子動力学法 / 化学反応理論 / ポテンシャル面 / 素反応過程 / 化学反応性理論 / ラジカルイオン / 共鳴ラマン / 磁気共鳴 / 励起三重項状態 / パルスラジオリシス / イオン分子反応 / 多重項分子 / 電子移動反応 / 多電子理論 / 分子集合体 / 生体高分子 / 電子論 / 階層性 / 化学原理 / シュレーディンガー方程式の厳密解 / 理論精密分光学 / 生命量子論 / 巨大分子系 / 相対論的量子化学 / 分子理論 / 実在系 / 分子集合系 / 複合電子系 / 電子状態理論 / 溶媒和理論 / 触媒反応機構 / 金属酵素反応 / 電子状態 / 分子動力学 / 高精度化 / 金属酵素 / 反応過程 / 分子機能 / リアル系 / 統計力学 / 分子動力学シミュレーション / 量子化学 / 分子構造 / 電子相関効果 / 物性 / 分子科学 / 分子計算化学 / 物質化学 / 高分解能分光 / 軟X線分光 / 日英協力 / 分子性固体 / Molecular science / Molecular computational chemistry / Material chemistry / High resolution spectroscopy / Soft x-ray spectroscopy / Japan-UK cooperation / Theoretical chemistry / Molecular solids / 分子軌道法 / 遷移状態構造 / 溶媒効果 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 触媒作用 / 電子構造論 / 軌道相互作用 / ファンデルワ-ルス錯体 / イオンチャネル / 電子構造理論 / 反応設計 / 反応の遷移状態 / 軌道相互作用理論 / 遷移金属錯体触媒 / 励起分子の電子構造 / Theory of Reactions / MO Theory / Potential Surfaces / Transition Structures / Reaction Dynamics / Solvent Effect / Transition Metal Complexes / Polymers / 計算化学 / Theory of Chemical Reaction / Computational Chemistry / Theoretical Chemistry / 量子効果 / 複雑系 / 生体分子反応 / 溶液内化学反応 / 量子液体 / 生体高分子反応 / 多様性 / 特異性の発現 / 超高速分光法 / 電荷移動 / Condenced Phase / Chemical Reaction / Dynamics / Liquid Phase Reaction / Quatum Effects / Fluctuations / Complex Systems / Biomolecular Reactions / Liquid Phase Reactions / 無輻射遷移 / 有限要素法 / 超励起状態 / 量子欠損理論 / 共鳴多光子過程 / 非断熱遷移 / エネルギー緩和 / マスター方程式 / 光解離 / クラスター / 固体表面散乱 / 多光子過程 / 固体表面 / Reaction dynamics / Nonradiative transition / Finite element method / Superexcited state / Quantum defect theory / Resonant multiphoton process / Nonadiabatic transition / Energy relaxation / Molecular dynamics method / Solution / Master equation / Photodissociation / Cluster / 電子理論と計算 / 反応制御と設計の理論 / 励起状態動力学 / 化学反応経路 / 金属錯体と触媒反応 / Electronic structure theory / Ab initio calculation / Elementary chemical reaction / Electronically excited state / Chemical reaction path / Potential energy surface / Transition metal complex / Catalytic reaction Less

Free energy surfaces of chemical reactions in solution and protein environmentsPrincipal Investigator
- Principal Investigator
  
  YAMAMOTO Takeshi, 加藤重樹
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Free Energy Surfaces and Dynamics of Chemical Reactions in SolutionPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Molecular Theory for Real System
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2006 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Free energy Surfaces and Dynamics of Chemical Reactions in Solutions and Biological SystemsPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  2005 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
量子的化学原理の深化と実現
- Principal Investigator
  
  中辻博
- Project Period (FY)
  2002 – 2006
- Research Category
  
  Grant-in-Aid for Creative Scientific Research
- Research Institution
  Kyoto University
Quantum dynamics studies of chemical reactionsPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  2000 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  KYOTO UNIVERSITY
有機金属化合物の溶媒和と反応性に関する理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1998
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Research Institution
  Kyoto University
Reaction Dynamics in Manybody Chemical Systems---Complexity and Specificity of Chemical Dynamics and its Quantum Effects---
- Principal Investigator
  
  OHMINE Iwao
- Project Period (FY)
  1998 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (B)
- Research Institution
  Nagoya University
Potentiai Energy Surfaces and Dynamics of Chemical Reactions in SolutionPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  1998 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (B)
- Research Institution
  Kyoto University
有機金属化合物の溶媒和と反応性に関する理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
広時間領域にわたる化学反応ダイナミックスの階層性の原理-素反応から生物反応を貫く原理の解明に向けて-
- Principal Investigator
  
  OHMINE Iwao
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
Reaction dynamics of excited state molecules in solutionPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  1997 – 1999
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  KYOTO UNIVERSITY
Electronic Structure theories for Chemical ReactionsPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  1992 – 1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
Theory of Chemical Reaction-Computational Approach
- Principal Investigator
  
  IWATA Suehiro, 諸熊奎治
- Project Period (FY)
  1992 – 1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  OKAZAKI National Research Institutes
化学反応理論ー理論計算によるアプロ-チ
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Institution
  Kyoto University
Theoretical Studies on the Dynamics of Photochemical Processes in SolutionsPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  1991 – 1992
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  物理化学一般
- Research Institution
  KYOTO UNIVERSITY
Investigation of Research Trend in Molecular Science
- Principal Investigator
  
  INOKUCHI Hiroo
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Overseas Scientific Survey.
- Research Institution
  Institute for Molecular Science, Okazaki National Institutes
Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application
- Principal Investigator
  
  FUJIMOTO Hiroshi
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  KYOTO UNIVERSITY
溶液内における光化学過程についての理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  物理化学一般
- Research Institution
  The University of Tokyo
擬集系中での活性分子の構造とダイナミックス
- Principal Investigator
  
  志田忠正
- Project Period (FY)
  1989 – 1990
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
Theories of Chemical Reaction DynamicsPrincipal Investigator
- Principal Investigator
  
  KATO Shigeki
- Project Period (FY)
  1989 – 1991
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  物理化学一般
- Research Institution
  KYOTO UNIVERSITY
  The University of Tokyo
励起分子の動力学と化学反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1988
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
反応座標モデルの溶液・クラスター内反応への拡張Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  構造化学
- Research Institution
  The University of Tokyo
励起分子の動力学と化学反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Fundamental Research for Control and Design of Chemical Reaction based on Electronic Structure Theory and Calculation
- Principal Investigator
  
  MOROKUMA Keiji
- Project Period (FY)
  1987 – 1989
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  物理化学一般
- Research Institution
  Okazaki National Research Institutes
分子の高振動励起状態の動力学と化学反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  加藤重樹
- Project Period (FY)
  1986
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  物理化学一般
- Research Institution
  The University of Tokyo
Development of pioneering theories of dynamics and interdisciplinary studies of chemical reaction phenomena
- Principal Investigator
  
  NAKAMURA Hiroki
- Project Period (FY)
  1986 – 1987
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  物理化学一般
- Research Institution
  Okazaki National Research Institutes

All 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 Other

All Journal Article Presentation

[Journal Article] Multireference coupled cluster calculation of the dissociation energy profile of triplet ketene2011
- Author(s)
  Y. Ogihara, T. Yamamoto, S. Kato
- Journal Title
  
  Chemical. Physics. Letters
  
  Volume: 511 Pages: 28-32
- DOI
  10.1016/j.cplett.2011.05.067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Proton-Coupled Electron Transfer of the Phenoxyl/Phenol Couple: Effect of Hartree-Fock Exchange on Transition Structures2011
- Author(s)
  T. Inagaki, T. Yamamoto, S. Kato
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 32 Pages: 3081-3091
- DOI
  10.1002/jcc.21892
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Solution reaction space Hamiltonian based on an electrostatic potential representation of solvent dynamics2011
- Author(s)
  S.Aono, T.Yamamoto, S.Kato
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer : an ab initio potential energy surface and its empirical valence bond model2011
- Author(s)
  K. Ando, S. Hayashi, S. Kato
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 13 Pages: 11118-11127
- DOI
  10.1039/c1cp20420c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010, KAKENHI-PUBLICLY-23107717, KAKENHI-PROJECT-23657100
[Journal Article] Ab Initio Trajectory Study on Triplet Ketene Photodissociation via Statistical Sampling of the Crossing Seam2011
- Author(s)
  Y. Ogihara, T. Yamamoto, S. Kato
- Journal Title
  
  Journal of Chemical Theory and Computatio
  
  Volume: 7 Pages: 2507-2519
- DOI
  10.1021/ct200367y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Solution reaction space Hamiltonian based on an electrostatic potential representation of solvent dynamics2011
- Author(s)
  S. Aono, T. Yamamoto, S. Kato
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 134 Pages: 144108-144108
- DOI
  10.1063/1.3572057
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer : an ab initio potential energy surface and its empirical valence model2011
- Author(s)
  K.Ando, S.Hayashi, S.Kato
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 13 Pages: 11118-11127
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Conical intersections of free energy surfaces in solution : Effect of electron correlation on a protonated Schiff base in methanol solution2010
- Author(s)
  T.Mori, K.Nakano, S.Kato
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 133
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Protein collective motions coupled to ligand migration in myoglobin2010
- Author(s)
  Y.Nishihara, S.Kato, S.Hayashi
- Journal Title
  
  Biophysical Journal
  
  Volume: 98 Pages: 1649-1657
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Quantum Mechanical Reaction Probability of Triplet Ketene at the Multireference Second-Order Perturbation Level of Theory2010
- Author(s)
  Y. Ogihara, T. Yamamoto, S. Kato
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 114 Pages: 9981-9990
- DOI
  10.1021/jp104089m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] A wave-function based approach for polarizable charge model : Systematic comparison of polarization effects on protic, aprotic, and ionic liquids2010
- Author(s)
  H.Nakano, T.Yamamoto, S.Kato
- Journal Title
  
  Journal of Chemical Physics 132
  
  Pages: 44106-44106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach2010
- Author(s)
  S. Aono, N. Minezawa, S. Kato
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 492 Pages: 193-197
- DOI
  10.1016/j.cplett.2010.04.045
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Electronic spectra of coumarin 151 in polar solvents: Linear response free energy approach2010
- Author(s)
  S. Aono, N. Minezawa, S. Kato
- Journal Title
  
  Chemical Physics Letters 492
  
  Pages: 193-197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids2010
- Author(s)
  H. Nakano T. Yamamoto, S. Kato
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 132 Pages: 44106-44106
- DOI
  10.1063/1.329887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Electronic spectra of coumarin-151 in polar solvents : Linear response free energy approach2010
- Author(s)
  S.Aono, N.Minezawa, S.Kato
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 492 Pages: 193-197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids2010
- Author(s)
  H. Nakano, T. Yamamoto, S. Kato
- Journal Title
  
  Journal of Chemical Physics 113
  
  Pages: 44106-44106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] A wavefunction based approach for polarizable charge model : Systematic comparison of polarization effects on protic, aprotic, and ionic liquids2010
- Author(s)
  H.Nakano, T.Yamamoto, S.Kato
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Quantum mechanical reaction probability of triplet ketene at the multireference second-order perturbation level of theory2010
- Author(s)
  Y.Ogihara, T.Yamamoto, S.Kato
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 114 Pages: 9981-9990
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Protein collective motion coupled to ligand migration in myoglobin2010
- Author(s)
  Y. Nishihara, S. Hayashi, S. Kato
- Journal Title
  
  Biophysical Journal 98
  
  Pages: 1649-1657
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution2010
- Author(s)
  T. Mori, K. Nakano, S. Kato
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 133 Pages: 64107-64107
- DOI
  10.1063/1.3472033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] A wave-function based approach for polarizable charge model : Systematic comparison of polarization effects on protic, aprotic, and ionic liquids2010
- Author(s)
  H.Nakano, T.Yamamoto, S.Kato
- Journal Title
  
  Journal of Chemical Physics 132
  
  Pages: 44106-44106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Proton transfer in phenol-amine complexes : phenol electronic effects on free energy profile in solution2010
- Author(s)
  S.Aono, S.Kato
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 31 Pages: 2924-2931
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Proton Transfer in Phenol-Amine Complexes: Phenol Electronic Effects on Free Energy Profile in Solution2010
- Author(s)
  S. Aono, S. Kato
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 31 Pages: 2924-2931
- DOI
  10.1002/jcc.21588
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Protein Collective Motions Coupled to Ligand Migration in Myoglobin2010
- Author(s)
  Y. Nishihara, S. Kato, S. Hayashi
- Journal Title
  
  Biophysical Journal
  
  Volume: 98 Pages: 1649-1657
- DOI
  10.1016/j.bpj.2009.12.4318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Grignard Reagents in Solution: Theoretical Study of the Equilibria and the Reaction with a Carbonyl Compound in Diethyl Ether Solvent2009
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 113 Pages: 6158-6165
- DOI
  10.1021/jp9009788
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Polarizable force field for protein with charge response kernel2009
- Author(s)
  M. Isegawa, S. Kato
- Journal Title
  
  Journal of Chemical Theory and Computation 5
  
  Pages: 2809-2821
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Grignard reagents in solution : Theoretical study of the equilibria and the reaction with a carbonyl compound in diethyl ether solvent2009
- Author(s)
  Mori,T. and Kato,S
- Journal Title
  
  Journal of Physical Chemistry A 113
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Polarizable force field for protein with charge response kernel2009
- Author(s)
  M.Isegawa, S.Kato
- Journal Title
  
  Journal of Chemical Theory and Computation 5
  
  Pages: 2809-2821
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Grignard reagents in solution: Theoretical study of equilibria and the reaction with a carbonyl compound in diethyl ether solvent2009
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 6158-6165
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Grignard reagents in solution: The oretical study of the equilibria and the reaction with a carbonyl compound in diethyl ether solvent2009
- Author(s)
  Mori, T.; Kato, S.
- Journal Title
  
  J. Phys. Chem. A 113
  
  Pages: 6158-6165
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadinene : MS-CASPT2 study2009
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Chemical Physics Letters 476
  
  Pages: 97-100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Dynamic electron correlationrun effect on conical intersections in photochemical ring-opening reaction of cyclohexadinene : MS-CASPT2009
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Chemical Physics Letters 476
  
  Pages: 97-100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadiene: MS-CASPT2 study2009
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 476 Pages: 97-100
- DOI
  10.1016/j.cplett.2009.05.067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Grlghard reagents : Theoretical study of equllibria and the reaction with a carbonyl compound in diethyl ether2009
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 6158-6165
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] An Accurate Calculation of Electronic Contribution to Static Permittivity Tensor for Organic Molecular Crystals on the Basis of the Charge Response Kernel Theory2009
- Author(s)
  J. Tsutsumi, H. Yoshida, R. Murdey,S. Kato, N. Sato
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 113 Pages: 9207-9212
- DOI
  10.1021/jp903420w
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Polarizable Force Field for Protein with Charge Response Kernel2009
- Author(s)
  M. Isegawa, S. Kato
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 5 Pages: 2809-2821
- DOI
  10.1021/ct900295u
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] An accurate calculation of electronic contribution to static permittivity tensor for organic molecular crystals on the basis of the charge response kernel theory2009
- Author(s)
  J.Tsutsumi, H.Yoshida, R.Murdey, S.Kato, N.Sato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 9207-9212
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Grignard reagents in solution : Theoretical study of the equilibria and the reaction with a carbonyl compound in diethyl ether solvent.2009
- Author(s)
  Mori, T. Kato, S.
- Journal Title
  
  Journal of Physical Chemistry A 113
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Polarizable force field for protein with charge response kernel2009
- Author(s)
  M.Isegawa, S.Kato
- Journal Title
  
  Journal of Chemical Theory and Computation 5
  
  Pages: 2809-2821
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Efficient Parallel Algorithm of Second-Order Moller Plesset Perturbation Theory with Resolution-Identity Approximation (RI-MP2)2009
- Author(s)
  M. Katouda, S. Nagase
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 2121-2130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] An accurate calculation of electronic contribution to static permittivity tensor for organic molecular crystals on the basis of the charge response kernel theory2009
- Author(s)
  J. Tsutsumi, H. Yoshida, R. Murdey, S. Kato, N. Sato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 9207-9212
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Grignard reagents in solution : Theoretical study of equilibria and the reaction with a carbonyl compound in diethyl ether solvent2009
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 6158-6165
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350010
[Journal Article] Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadinene: MS-CASPT2 study2009
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Chemical Physics Letters 476
  
  Pages: 97-100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] An accurate calculation of electronic contribution to static permittivity tensor for organic molecular crystals on the basis of the charge response kernel theory2009
- Author(s)
  J.Tsutsumi, H.Yoshida, R.Murdey, S.Kato, N.Sato
- Journal Title
  
  Journal of Physical Chemistry A 113
  
  Pages: 9207-9212
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] A search for ligand diffusion pathway in myoglobin using a metadynamics simulation.2008
- Author(s)
  Nishihara, Y., Hayashi, S., Kato, S.
- Journal Title
  
  Chemical Physics Letters 464
  
  Pages: 220-225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] A noncentrosymmetric crystal structure of a zwitterionic compound, pyridinium pyridinium 5,7-dihydro-5,7-dioxo-6H-cycloPenta[b]pyridin-6-ylide, realized by weak hydrogen bonds2008
- Author(s)
  Tsutsumi, J. , Sasamori, T. Yoshida, H. , Tokitoh, N. Sato, N., Kato, S., Muzikante, I and Neilands, 0.
- Journal Title
  
  Journal of Molecular Sructure 920
  
  Pages: 52-60
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] A search for ligand diffusion pathway in myoglobin using a metadunamics simulation2008
- Author(s)
  Y. Nishihara、S. Hayashi、S. Kato
- Journal Title
  
  J. Chem. Phys. 464
  
  Pages: 220-225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] A search for ligand diffusion pathway in myoglobin using a metadynamics simulation.2008
- Author(s)
  Nishihara, Y., Hayashi, S., and Kato, S.
- Journal Title
  
  Chemical Physics Letters 461
  
  Pages: 220-225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Vibration-induced suppression of valence-Rydberg mixing in the 01s→ nssigma Rydberg series in N202008
- Author(s)
  T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Prumper, H. Tanaka, K. Ueda
- Journal Title
  
  Phys. Rev. A. 77
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] A search for ligand diffusion pathway in myoglobin using a metadunamics simulation2008
- Author(s)
  Y. Nishihara, S. Hayashi and S. Kato
- Journal Title
  
  J. Chem Phys. Lett 464
  
  Pages: 220-225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] A search for ligand diffusion pathway in myoglobin using a metadynamics simulation2008
- Author(s)
  Y. Nishihara, S. Hayashi, S. Kato
- Journal Title
  
  Chemical Physics Letters 464
  
  Pages: 220-225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent2007
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 2901-2909
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation: A ubiquinol complex in solution2007
- Author(s)
  T. Yamamoto and S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Transition state determination of enzyme reaction on free energy surface: Application to chorismate mutase2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  Chemical Physics Letters 437
  
  Pages: 293-297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent2007
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 2901-2909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Transition state determination of enzyme reaction on free energy surface : Application to chorismate mutase2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  Chem. Phys. Lett. 437
  
  Pages: 293-297
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method : Application to solvatochromic shift calculations2007
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 54511-54525
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent2007
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 2901-2909
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method : Application to solvatochromic shift calculations2007
- Author(s)
  N.Minezawa, S.Kato
- Journal Title
  
  J. Chem. Phys. 126
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method : Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M.Higashi, S.Hayashi, S.Kato
- Journal Title
  
  J. Chem. Phys. 126
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation: A ubiquinol complex in solution2007
- Author(s)
  T. Yamamoto, S. Kato
- Journal Title
  
  Journal of Chemical Physics 126,15
  
  Pages: 224513-224513
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Transition state determination of enzyme reaction on free energy surface : Application to chorismate mutase2007
- Author(s)
  M.Higashi, S.Hayashi, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 437
  
  Pages: 293-297
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent2007
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Chem. Phys. Lett. 437
  
  Pages: 159-163
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations2007
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages: 054511-15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Analytical RISM-MP2 free energy gradient method : Application to the Schlenk equilibrium of Grignard reagent2007
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Chem. Phys. Lett. 437
  
  Pages: 159-163
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method2007
- Author(s)
  M. Isegawa and S. Kato
- Journal Title
  
  Journal of Chemical Physics 127
  
  Pages: 24450211-24450211
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent2007
- Author(s)
  T. Mori, S. Kato
- Journal Title
  
  Chemical Physics Letters 437
  
  Pages: 159-163
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation: A ubiquinol complex in solution2007
- Author(s)
  T. Yamamoto and S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages: 22451415-22451415
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Analytical RISM-MP2 free energy gradient method : Application to the Schlenk equilibrium of Grignard reagent2007
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Chem. Phys. Lett. 437
  
  Pages: 159-163
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift2007
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  J. Phys. Chem, 126
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M. Higashi, S. Hayashi, and S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
  
  Pages: 14450310-14450310
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method : Application to solvatochromic shift calculations2007
- Author(s)
  N.Minezawa, S.Kato
- Journal Title
  
  J.Chem.Phys. 126
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method : Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 144503-144512
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] An efficient implementation of three-dimensional reference interaction sitemodel self-consistent-field method: Application to solvatochromic shift calculations2007
- Author(s)
  N. Minezawa and S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  J. Chem. Phys. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine : Radiationless decay mechanism in polar solvent2007
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  J.Am.Chem.Soc. 129
  
  Pages: 2901-2909
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent : Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method2007
- Author(s)
  M. Isegawa, S. Kato
- Journal Title
  
  J. Chem. Phys. 127
  
  Pages: 244502-244512
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method : Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M.Higashi, S.Hayashi, S.Kato
- Journal Title
  
  J.Chem.Phys. 126
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine : Radiationless decay mechanism in polar solvent2007
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 2901-2909
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Transition state determination of enzyme reaction on free energy surface2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  Chem. Phys. Lett. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine : Radiationless decay mechanism in polar solvent2007
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 2901-2909
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method2007
- Author(s)
  M. Isegawa and S. Kato
- Journal Title
  
  Journal of Chemical Physics 127
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M. Higashi, S. Hayashi, and S. Kato
- Journal Title
  
  Journal of Chemical Physics 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent2007
- Author(s)
  S. Yamazaki and S. Kato
- Journal Title
  
  Journal of the American Chemical Society 9
  
  Pages: 2901-2909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Analytical RISM-MP2 free energy gradient method : Application to the Schlenk equilibrium of Grignard reagent2007
- Author(s)
  T.Mori, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 437
  
  Pages: 159-163
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Transition state determination of enzyme reaction on free energy surface : Application to chorismate mutase2007
- Author(s)
  M.Higashi, S.Hayashi, S.Kato
- Journal Title
  
  Chem. Phys. Lett. 437
  
  Pages: 293-297
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent'- Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method2007
- Author(s)
  M. Isegawa, S. Kato
- Journal Title
  
  J. Chem. Phys. 127
  
  Pages: 244502-244512
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution2007
- Author(s)
  M. Higashi, S. Hayashi, S. Kato
- Journal Title
  
  Journal of Chemical Physics 126,10
  
  Pages: 144503-144503
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation : A ubiquinol complex in solution2007
- Author(s)
  T. Yamamoto, S. Kato
- Journal Title
  
  J. Chem. Phys. 126
  
  Pages: 224514-224528
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method : Application to solvatochromic shift calculations2007
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  J. Chem. Phys. 216
  
  Pages: 54511-54525
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Solvent effect on conical intersections in excited-state9H-adenine: Radiationless decay mechanism in polar2007
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  Journal of the American Chemical Society 129
  
  Pages: 2901-2909
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006
- Author(s)
  T.Yonehara, S.Kato
- Journal Title
  
  J.Chem.Phys. 125
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006
- Author(s)
  T. Yonehara, S. Kato
- Journal Title
  
  J. Chem. Phys. 125
  
  Pages: 84307-84316
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006
- Author(s)
  T. Yonehara, S. Kato
- Journal Title
  
  Journal of Chemical Physics 125,10
  
  Pages: 84307-84307
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006
- Author(s)
  T. Yonehara, S. Kato
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Intramolecular Charge-Transfer State Formation of 4-(N,N-Dimethylamino)benzonitrile in Acetonitrile Solution : RISM-SCF Study.2005
- Author(s)
  N.Minezawa, S.Kato
- Journal Title
  
  J.Phys.Chem.A. 109
  
  Pages: 5445-5453
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Intramolecular Charge Transfer State Formation of 4-(N, N-Dimethylamino)benzonitrile in Acetonitrile Solution : RISMSCF Study2005
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  J. Phys. Chem. A 109
  
  Pages: 5445-5453
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Mechanism of color tuning in retinal protein : SAC-CI and QM/MM study2005
- Author(s)
  K. Fujimoto, JY. Hasegawa, S. Hayashi, S. Kato, H. Nakatsuji
- Journal Title
  
  Chem. Phys. Lett. 414
  
  Pages: 239-242
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Locating the lowest free-energy point on conical intersection in polar solvent : Reference interaction site model self-consistent field study of ethylene and CH_2NH_2^+2005
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  Journal of Chemical Physics 123
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Relativistic Configuration interaction and Coupled Cluster Methods Using Four-component Spinors : Magnetic shielding constant of HX and CH_3X (X=F,Cl,Br,I)2005
- Author(s)
  M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
- Journal Title
  
  Chem.Phys.Lett. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Locating the lowest free-energy point on conical intersection in polar solvent : Reference interaction site self-consistent field study of ethylene and CH_2NH_2^+2005
- Author(s)
  S. Yamazaki, S. Kato
- Journal Title
  
  J. Chem. Phys. 123
  
  Pages: 114510-114522
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Resonance Raman spectra of NOCI : Quantum dynamics study2005
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  Chemical Physics Letter 405
  
  Pages: 142-147
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Theoretical Study on Electronic and Spin Structures of [Fe_2S_2]^<2+,+> Cluster2005
- Author(s)
  M.Higashi, S.Kato
- Journal Title
  
  Journal of Physical Chemistry A109
  
  Pages: 9867-9874
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Intramolecular Charge-Transfer State Formation of 4-(N,N-Dimethylamino)benzonitrile in Acetonitrile Solution : RISM-SCF Study2005
- Author(s)
  N.Minezawa, S.Kato
- Journal Title
  
  Journal of Physical Chemistry A109
  
  Pages: 5445-5453
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Resonance Raman spectra of NOCl : Quantum dynamics study2005
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 405
  
  Pages: 142-147
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Locating the lowest free-energy point on conical intersection in polar solvent : Reference interaction site model self-consistent field study of ethylene and CH_2NH_2^+.2005
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  J.Chem.Phys. 123
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Mechanism of color tuning in retinal protein : SAC-CI and QM/MM study2005
- Author(s)
  K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
- Journal Title
  
  Chemical Physics Letter 414
  
  Pages: 239-242
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Electronic relaxation dynamics of Ni_2^+-ion aqueous solution : Molecular-dynamics simulation.2005
- Author(s)
  S.Iuchi, A.Morita, S.Kato
- Journal Title
  
  J.Chem.Phys. 123
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic relaxation dynamics of Ni^<2+>-ion aqueous solution : Molecular-dynamics simulation2005
- Author(s)
  S.Iuchi, A.Morita, S.Kato
- Journal Title
  
  Journal of Chemical Physics 123
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Theoretical Study on Electronic and Spin Structures of [Fe_2S_2]^<2+,+> Cluster : RISM-SCF and MRMP Approach2005
- Author(s)
  M. Higashi, S. Kato
- Journal Title
  
  J. Phys. Chem. A 1092
  
  Pages: 9867-9874
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Mechanism of Color-Tuning in Retinal Proteins : SAC-CI and QM/MM Study2005
- Author(s)
  K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
- Journal Title
  
  Chem. Phys. Lett. 414
  
  Pages: 239-242
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic relaxation dynamics of Ni^<2+> ion aqueous solution : Molecular dynamics simulation2005
- Author(s)
  S. Iuchi, A. Morita, S. Kato
- Journal Title
  
  J. Chem. Phys. 123
  
  Pages: 24505-24515
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Mechanism of color tuning in retinal proteins : SAC-CI and QM/MM study2005
- Author(s)
  K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
- Journal Title
  
  Chem.Phys.Lett. (in press)
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Intramolecular Charge Transfer State Formation of 4-(N, N-Dimethylainino) benzonitrile in Acetonitrile Solution : RISM-SCF Study2005
- Author(s)
  N. Minezawa, S. Kato
- Journal Title
  
  J. Phys. Chem. A 109
  
  Pages: 5445-5453
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Theoretical Study on Electronic and Spin Structures of [Fe_2S_2]^<2+, +> Cluster : RISM-SCF and MRMP Approach2005
- Author(s)
  M. Higashi, S. Kato
- Journal Title
  
  J. Phys. Chem. A 1092
  
  Pages: 9867-9874
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Theoretical Study on Electronic and Spin Structures of [Fe2S2]2-,+Cluster : Reference Interaction Site Model Self-Consisteint Field(RISM=SCF)and Multireference Second-Order Moller-Plesset Perthurbation Theory(MRMP)Approach.2005
- Author(s)
  M.Higashi, S.Kato
- Journal Title
  
  J.Phys.Chem. 109
  
  Pages: 9867-9874
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Relativistic Contiguration Interaction and Coupled Cluster Methods Using Four-Component Spinors : Magnetic Shielding Constants of HX and CH_3X(X=F,CI,Br,I)2005
- Author(s)
  M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
- Journal Title
  
  Chem.Phys.Lett. 408
  
  Pages: 1150-156
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Electronic relaxation dynamics of Ni^<2+> ion aqueous solution : Molecular dynamics simulation2005
- Author(s)
  S. Iuchi, A. Morita, S. Kato
- Journal Title
  
  J. Phys. Chem. 123
  
  Pages: 24505-24515
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Mechanism of color tuning in retinal protein : SAOCI and QM/MM Study2005
- Author(s)
  K. Fujimoto, JY. Hasegawa, S. Hayashi, S. Kato, H. Nakatsuji
- Journal Title
  
  Chem. Phys. Lett. 414
  
  Pages: 239-242
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Resonance Raman spectra of NOCI : quantum dynamics study.2005
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 405
  
  Pages: 142-147
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde2004
- Author(s)
  T.Yonehara, T.Yamamoto, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 393
  
  Pages: 98-101
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Potential energy surfaces and dynamics of Ni2+ ion aqueous solution : Molecular dynamics simulation of the electronic absorption spectrum2004
- Author(s)
  S.Iuchi, A.Morita, S.Kato
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 8446-8457
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Excited-state proton transfer of 1-[(dimethylamino) methyl]-2-naphthol in acetonitrile solvent : RISM-SCF and MRMP approach2004
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 386
  
  Pages: 414-418
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Excited state electronic structures and dynamics of NOCl : A new potential function set, absorption spectrum, and photodissociation mechanism2004
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 2105-2116
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphtholin acetonitrile solvent : RISM-SCF and MRMP approach2004
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 386
  
  Pages: 414-418
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Role of Aspl02 in the Catalytic Relay System of Serine Proteases : A Theoretical Study2004
- Author(s)
  T.Ishida, S.Kato
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 7111-7118
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphthol in acetonitrile solvent : RISM-SCF and MRMP approach2004
- Author(s)
  S.Yamazaki, S.Kato
- Journal Title
  
  Chem.Phys.Lett. 386
  
  Pages: 414-418
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Regularity in highly excited vibrational dynamics of NOCI (X^1A') : Quantum mechancal calculations on a new potential energy surface2003
- Author(s)
  T.Yamashita S.Kato
- Journal Title
  
  J.Chem.Phys. 119
  
  Pages: 4251-4261
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Regularity in highly excited vibrational dynamics of NOCl(X^1A') : Quantum mechanical calculations on a new potential energy surface.2003
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  J.Chem.Phys. 119
  
  Pages: 4251-4261
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Quantum dynamics study on predissociation of H_3 Rydberg states : Importance of indirect mechanism2002
- Author(s)
  M.Tashiro S.Kato
- Journal Title
  
  J.Chem.Phys. 117
  
  Pages: 2053-2062
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Role of isomerization channel in unimolecular dissociation reaction H_2CO→H_2+CO : Ab initio global potential energy surface and classical trajectory analysis.2002
- Author(s)
  T.Yonehara, S.Kato
- Journal Title
  
  J.Chem.Phys. 117
  
  Pages: 11131-11138
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Role of isomerization channel in unimolecular dissociation reaction H_2CO →H_2+CO : Ab initio global potential energy surface and classical trajectory analysis2002
- Author(s)
  T.Yonehara S.Kato
- Journal Title
  
  J.Chem.Phys. 117
  
  Pages: 11131-11138
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Quantum dynamics study on predissociation of H_3 Rydberg states : Importance of indirect mechanism2002
- Author(s)
  M.Tashiro, S.Kato
- Journal Title
  
  J.Chem.Phys. 117
  
  Pages: 2053-2062
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Excited-state electronic structures and dynamics of NCCl : A new potential function set, absorption spectrum, and photodissociation mechanism
- Author(s)
  T.Yamashita, S.Kato
- Journal Title
  
  J.Chem.Phys. (印刷中)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde
- Author(s)
  T.Yonehara, T.Yamamoto S.Kato
- Journal Title
  
  Chem.Phys.Lett. (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation : A ubiquinol complex in solution
- Author(s)
  T.Yamamoto, S.Kato
- Journal Title
  
  J.Chem.Phys. (in press)
- Data Source
  KAKENHI-PROJECT-18066008
[Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde
- Author(s)
  T.Yonehara, T.Yamamoto, S.Kato
- Journal Title
  
  Chem.Phys.Lett. (印刷中)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Journal Article] Ab initio calculation of proton-coupled electron transfer rates in the external-potential representation : A ubiquinol complex in solution
- Author(s)
  T.Yamamoto, S.Kato
- Journal Title
  
  J. Chem. Phys (in press)
- Data Source
  KAKENHI-PROJECT-17350007
[Journal Article] Excited-state electronic structures and dynamics of NOCI : A new potential function set, absorption spectrum, and photodissociation mechanism
- Author(s)
  T.Yamashita S.Kato
- Journal Title
  
  J.Chem.Phys. (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-12440162
[Presentation] MS-CASPT2法を用いたピリジンの超高速緩和過程についての理論的研究2011
- Author(s)
  中野勝博、森俊文、林重彦、加藤重樹
- Organizer
  第5回分子科学討論会2011
- Place of Presentation
  札幌
- Data Source
  KAKENHI-PROJECT-21350010
[Presentation] 7-アザインドール二量体の励起状態ダブルプロトン移動反応における反応ダイナミクスの量子動力学法を用いた解析2010
- Author(s)
  安藤耕平、加藤重樹
- Organizer
  第4回分子科学討論会2010
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-21350010
[Presentation] ユビキノール-トコフェロール間における水素移動反応の理論的研究2010
- Author(s)
  稲垣泰一、山本武志、加藤重樹
- Organizer
  第4回分子科学討論会2010
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-21350010
[Presentation] 気相中におけるピリジンの超高速緩和過程についての理論的研究2010
- Author(s)
  中野勝博、森俊文、加藤重樹
- Organizer
  第4回分子科学討論会2010
- Place of Presentation
  大阪
- Data Source
  KAKENHI-PROJECT-21350010
[Presentation] Free Energy Surfaces and Dynamics of Chemical Reactions in Solution and Biological Systems2009
- Author(s)
  Shigeki Kato
- Organizer
  Thery, and Applications of Computational Chemistry 2008
- Place of Presentation
  中国・上海
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-18066008
[Presentation] Construction of The Potential Function for The Excited State Double Proton Transfer Reaction in 7-Azaindole Dimer2009
- Author(s)
  K. Ando, S. Kato
- Organizer
  XIIIth International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki
- Data Source
  KAKENHI-PROJECT-21350010
[Presentation] Free Energy Surfaces and Dynamics of Chemical Reactions in Solution and Biological Systems2009
- Author(s)
  加藤重樹
- Organizer
  Theory and Applications of Computational Chemistry 2008
- Place of Presentation
  中国・上海
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-18066008
[Presentation] Free Energy Surfaces and Dynamics of Chemical Reactions in Soloution and Biological Systems2008
- Author(s)
  Kato, S.
- Organizer
  Theory and Applications of Computational Chemistry
- Place of Presentation
  上海 (中国)
- Year and Date
  2008-09-29
- Data Source
  KAKENHI-PROJECT-18066008

1. IWATA Suehiro (20087505)

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2. OHMINE Iwao (60146719)

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3. MOROKUMA Keiji (40111083)

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4. NAKAMURA Hiroki (10010935)

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5. YAMAMOTO Takeshi (30397583)

# of Collaborated Projects: 4 results

# of Collaborated Products: 19 results
6. NAKATSUJI Hiroshi (90026211)

# of Collaborated Projects: 4 results

# of Collaborated Products: 5 results
7. FUENO Takayuki (60029387)

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8. NAGASE Shigeri (30134901)

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# of Collaborated Products: 1 results
9. SAKAKI Shigeyoshi (20094013)

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# of Collaborated Products: 0 results
10. FUJIMOTO Hiroshi (40026068)

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11. TERAJIMA Masahide (00188674)

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12. TOMINAGA Keisuke (30202203)

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13. MORITA Akihiro (70252418)

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15. TANAKA Hideki (80197459)

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16. TSUKADA Masaru (90011650)

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17. IMAMURA Akira (70076991)

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18. KOGA Nobuaki (80186650)

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19. YAMABE Shinichi (00109117)

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20. HIRAO Kimihiko (70093169)

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21. 平田文男 (90218785)

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22. KAJIMOTO Okitsugu (30029483)

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23. INOKUCHI Hiroo (00100826)

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24. NAOE Shunichi (80019851)

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25. TANAKA Keiichi (50037280)

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26. SHIROTA Yasuhiko (90029091)

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27. NAKAHARA Hiroo (10008849)

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28. MITANI Tadaoki (50010939)

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29. MARUYAMA Yusei (40013479)

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30. YAMASHITA Koichi (40175659)

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31. TSUCHIYA Soji (40012322)

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32. HOSOYA Haruo (10017204)

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33. KANDORI Hideki (70202033)

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34. YOSHIHARA Keitaro (40087507)

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35. KAYA Koji (10004425)

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36. FUJIMURA Yuichi (90004473)

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37. YAMABE Tokio (80025965)

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38. 志田忠正 (60025484)

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39. 伊藤公一 (70029403)

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40. 鷲田伸明 (70101045)

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41. 籏野嘉彦 (90016121)

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44. 本間健二 (30150288)

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45. 波田雅彦 (20228480)

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48. 巽和行 (10155096)

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49. 長岡政隆 (50201679)

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54. 岩田末廣 (02008705)

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55. HAYASHI Shigehiko

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KATO Shigeki 加藤 重樹

Research Projects

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Free energy surfaces of chemical reactions in solution and protein environmentsPrincipal Investigator

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Free Energy Surfaces and Dynamics of Chemical Reactions in SolutionPrincipal Investigator

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Principal Investigator

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Review Section

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Free energy Surfaces and Dynamics of Chemical Reactions in Solutions and Biological SystemsPrincipal Investigator

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Principal Investigator

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Quantum dynamics studies of chemical reactionsPrincipal Investigator

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有機金属化合物の溶媒和と反応性に関する理論的研究Principal Investigator

Principal Investigator

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Principal Investigator

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Potentiai Energy Surfaces and Dynamics of Chemical Reactions in SolutionPrincipal Investigator

Principal Investigator

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有機金属化合物の溶媒和と反応性に関する理論的研究Principal Investigator

Principal Investigator

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Research Category

Research Institution

Principal Investigator

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Reaction dynamics of excited state molecules in solutionPrincipal Investigator

Principal Investigator

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Electronic Structure theories for Chemical ReactionsPrincipal Investigator

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Principal Investigator

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Principal Investigator

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KATO Shigeki 加藤重樹