MOROKUMA Keiji 諸熊奎治

Researcher Number	40111083
Other IDs
Affiliation (based on the past Project Information) *help	2021: 京都大学, 福井謙一記念研究センター, 研究員 2016 – 2017: 京都大学, 福井謙一記念研究センター, 研究員 2015: 京都大学, 福井謙一記念研究センター, FIFCリサーチフェロー 2013 – 2015: 京都大学, 福井謙一記念研究センター, シニアリサーチフェロー 2014: 京都大学, 福井謙一記念研究センター, シニアアーリサーチフェロー … More 2012 – 2013: 京都大学, 福井謙一記念研究センター, 研究員 1989 – 1992: Institute for Molecular Science, Professor, 分子科学研究所, 教授 1986 – 1992: 分子科学研究所, 教授 1990: 分子科学, 研究所, 教授 1990: Institute for Molecular Science, Okazaki National Institutes, 分子科学研究所, 教授 1988: 岡崎国立共同研究機構, 分子科学研究所 1986 – 1987: 岡崎国立共同研究機構, 分子科学研究所, 教授 Less
Review Section/Research Field	Principal Investigator Science and Engineering / Physical chemistry / 有機化学一般 / 物理化学一般 Except Principal Investigator Physical chemistry / 構造化学 / 有機化学一般 / 工業物理化学 / 物理化学一般 / Science and Engineering
Keywords	Principal Investigator 計算化学 / 非経験的分子軌道法 / 反応経路探索 / 理論化学 / 触媒反応 / 化学反応理論 / ポテンシャル面 / 感応性化学種 / 均一系触媒 / 向山アルドール反応 … More / 反応経路自動探索法 / 超原子価 / アピコ親和性 / エカト親和性 / 還元的脱離 / ケイ素原子 / 挿入反応 / ビラジカル生成反応 / エンジイン / エンインーアレン / 分子素子 / 水素転移 / 世界理論有機化学者会議 / 国際会議 / 企画 / 理論有機化学 / 化学反応 / 炭素ナノ構造 / 生体反応機構 / 計算科学 / 反応動力学 / 遷移金属錯体 / テルペン類 / 感応性分子種 / ランタニド錯体 / 芳香族性 / 有機分子触媒 / 理論的研究 / 相関移動触媒反応 / 多成分有機反応 / カウンター陰イオン指向触媒 / 溶媒効果 / 複素回転座標法 / DVR法 / 共鳴散乱状態 / 遷移状態分光 / オキソ錯体 / ヒドロキシル化 / Complex coordinate method / Discrete variable representation / Resonance scattering states / Transition state spectroscopy / oxo complex / Hydroxylation / Ab initio molecular orbital method / Theoretical chemistry / Theory of Chemical Reaction / Computational Chemistry / Theoretical Chemistry / 電子理論と計算 / 反応制御と設計の理論 / 素反応過程 / 励起状態動力学 / 化学反応性理論 / 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 / 鈴木宮浦アリール化反応 / 触媒反応設計 / クロスカップリング反応 / 鈴木-宮浦アリール化反 / 最低円錐交差 / 光機能性分子 / 触媒反応機構 / 光機能分子 … More Except Principal Investigator 理論化学 / 分子設計 / 遷移金属錯体 / 計算化学 / 分子軌道法 / 化学反応 / 分子集合体 / 反応機構 / 電子相関 / 有機金属活性種 / 有機金属化合物の構造 / ジエン錯体 / X線解析 / シリレン / クラスター / 構造 / 溶媒効果 / 反応動力学 / 反応設計 / 有機異常原子価 / 高配位化合物 / 低配位化合物 / 高歪化合物 / 典型元素と遷移金属の接点 / 分子力学法 / 分子動力学法 / 反応制御 / 隣接結合間相互作用 / 分子素子 / 高分子の電子状態 / 多電子理論 / ダイナミクス / 選択的酸化過程 / 鉄触媒 / QM/MM法 / 反応経路 / 生体触媒 / 均一系触媒 / 反応経路探索 / 立体選択性 / 密度行列繰り込み群 / 励起状態 / フォトクロミック / 酵素反応 / 量子化学 / 理論計算 / スピン軌道相互作用 / 超微細相互作用 / 酸素発生触媒 / 光合成 / 多状態法 / 有機金属錯体 / 反応の理論的研究 / 高分解能分光法 / クラスター化合物 / 機能材料 / 物質構築 / ケテン錯体 / ab initio Mo計算 / 共役ジエン / 有機金属化合物 / 活性種 / 物性 / 理論的研究 / X線構造解析 / 反応活性 / アリル錯体 / 錯体触媒 / 有機ケイ素 / 化学相互作用 / 励起電子状態 / ポテンシャルエネルギー曲面 / 化学反応動力学 / 不可逆緩和過程 / 射影演算子法 / ポテンシャルエルネギー曲面 / 分子の光解離 / 一般化変分原理 / 時間依存シュレディンガー方程式 / 励起分子の緩和 / ポテンシャルエネルギ-曲面 / 時間依存シュレディンガ-方程式 / 溶液内反応 / リ-代数 / 位相空間動力学 / 励起分子 / 分子動力学のシミュレ-ション / 溶液反応 / Chemical Reaction Dynamics / Irreversible Relaxation Process / Projection Operator Method / Potential Energy Surface / Photodissociation of Molecule / Generalized Variational Principle / Time-dependent Schrodinger equation / Relaxation of Excited Molecule / 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 / 化学反応理論 / ポテンシャル面 / 遷移状態構造 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 素反応過程 / 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 / 化学反応性理論 / Theory of Reactions / MO Theory / Potential Surfaces / Transition Structures / Reaction Dynamics / Solvent Effect / Transition Metal Complexes / Polymers / 電子的効果 / 立体効果 / 有機反応 / ヘテロ原子効果 / 理論有機化学 / 物理有機化学 / 反応速度論 / 反応の立体的経路 / 反応中間体 / ヘテロ原子化合物 / ラジカル / 炭素カチオン / Reaction Mechanism / Reaction Design / Transition State / Reactive Intermediate / Reaction Kinetics / Steric Effect / Molecular Interaction / Heteroatom Compound / 有機起伝導体 / 線形ポリエレ / クラスター展開法 / 非経験的方法 / ファンデルワールス分子錯体 / 反応経路解析 / 直接探索法 / クラスター展開 / ポテンシャル・エネルギー面 / ソリトン / 前期解離機構 / 多配置自己無撞着場の方法 / cluster expansion / electron correlation effect / organic superconductor / proton transfer / Chemical reaction path / propagator method / linear polyene / .基礎有機化学 / 反応性 / 反応性制御 / 反応性相関 / 活性中間体 / 有機金属化学 / 基礎有機化学 / PHYSICAL ORGANIC CHEMISTRY / REACTIVITY / REACTIVITY CONTROL / MOLECULAR INTERACTION / SUBSTITUENT EFFECT / HETEROATOM CHEMISTRY / THEORETICAL CHEMISTRY / ORGANOMETALLIC CHEMISTRY / 反応経路自動探索 / 人工力誘起反応法 / 遷移状態 / 密度汎関数法 / 化学物理 / 有機化学 Less

Elucidation of mechanism and etraction of key for hybrid catalytic systems based on the automated reaction path search method
- Principal Investigator
  
  Hatanaka Miho
- Project Period (FY)
  2017 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Keio University
  Nara Institute of Science and Technology
感応性化学種による触媒反応の制御・設計に関する理論的研究Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
反応経路自動探索法を基盤とする化学反応の理論解明と制御Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
合成キラル金属ポルフィリンの反応機構と選択性の計算化学による研究Host Researcher
- Host Researcher
  
  SAKAKI Shigeyoshi, 諸熊奎治
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
反応経路自動探索法による有機分子触媒反応機構の解明と設計Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  2014 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
感応性化学種による触媒反応の制御・設計に関する理論的研究Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes
- Principal Investigator
  
  YANAI Takeshi
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Computational chemistry studies of chemical reactions of complex molecular systemsPrincipal Investigator
- Principal Investigator
  
  MOROKUMA Keiji
- Project Period (FY)
  2012 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Theoretical Study on Chemical Reaction Transition StatePrincipal Investigator
- Principal Investigator
  
  MOROKUMA Keiji
- Project Period (FY)
  1992
- Research Category
  
  Grant-in-Aid for Overseas Scientific Survey.
- Research Institution
  Okazaki National Research Institutes
Theory of Chemical Reaction-Computational ApproachPrincipal Investigator
- 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
分子設計理論
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Hiroshima University
第3回世界理論有機化学者会議の為の重点研究課題に関する企画Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Field
  
  有機化学一般
- 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
ヘテロ有機化合物の素反応と有機求核付加反応の理論設計Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Okazaki National Research Institutes
Studies on Molecular Dynamics and Chemical Reactivity
- Principal Investigator
  
  NAKAMURA Hiroki
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Institution
  Okazaki National Research Institutes, Institute for Molecular Science
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
Quantitative Evaluation of Reaction Paths and Its Application for the Prediction and the Design of Reactions.
- Principal Investigator
  
  HIROTA Minoru
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  有機化学一般
- Research Institution
  Faculty of Engineering, Yokohama National University
有機典型元素化合物の異常原子価に関する総合研究
- Principal Investigator
  
  秋葉欣哉
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Institution
  Hiroshima University
ヘテロ有機化合物の構造と反応性の理論設計Principal Investigator
- Principal Investigator
  
  諸熊奎治
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Okazaki National Research Institutes
理論化学・計算化学の新展開
- Principal Investigator
  
  笛野高之
- Project Period (FY)
  1988
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Field
  
  物理化学一般
- Research Institution
  Osaka University
REACTIVITY CONTROL IN ORGANIC CHEMISTRY
- Principal Investigator
  
  HAYAMI Jun-ichi
- Project Period (FY)
  1988 – 1989
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  有機化学一般
- Research Institution
  KYOTO UNIVERSITY
有機金属活性種の構造と物性
- Principal Investigator
  
  中村晃
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for Special Project Research
- Research Institution
  Osaka University
Fundamental Research for Control and Design of Chemical Reaction based on Electronic Structure Theory and CalculationPrincipal Investigator
- 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
有機金属活性種の構造とその物性
- Principal Investigator
  
  中村晃
- Project Period (FY)
  1986 – 1988
- Research Category
  
  Grant-in-Aid for Special Project Research
- Research Institution
  Osaka University
機能材料の電子過程に基づく設計と構築
- Principal Investigator
  
  INOKUCHI Hiroo
- Project Period (FY)
  1986
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Field
  
  工業物理化学
- Research Institution
  Okazaki National Research Institutes
有機金属活性種の構造と物性
- Principal Investigator
  
  中村晃
- Project Period (FY)
  1986 – 1988
- Research Category
  
  Grant-in-Aid for Special Project Research
- Research Institution
  Osaka University
Design of New Methods for the Theory of Structure and Reaction of Excited Molecules.
- Principal Investigator
  
  I'HAYA Yasumasa J.
- Project Period (FY)
  1986 – 1987
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  The University of Electro-Communications

All 2018 2017 2016 2015 2014 2013 Other

All Journal Article Presentation Book

[Book] "Predicting reaction pathways from reactants", Applied Theoretical Chemistry2018
- Author(s)
  Romain Ramozzi, W. M. C. Sameera, Keiji Morokuma
- Total Pages
  624
- Publisher
  World scientific publishing
- ISBN
  9781786344083
- Data Source
  KAKENHI-PLANNED-17H06445
[Book] Predicting reaction pathways from reactants, Applied Theoretical Chemistry2016
- Author(s)
  R. Ramozzi, W. M. C. Sameera, K. Morokuma
- Publisher
  World scientific publishing
- Data Source
  KAKENHI-PROJECT-14F04334
[Journal Article] Double Aromaticity Arising from σ- and π-Rings2018
- Author(s)
  Furukawa Shunsuke、Fujita Masahiro、Kanatomi Yoshihiko、Minoura Mao、Hatanaka Miho、Morokuma Keiji、Ishimura Kazuya、Saito Masaichi
- Journal Title
  
  Commun. Chem.
  
  Volume: 1 Pages: 60-60
- DOI
  10.1038/s42004-018-0057-4
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-17H06445, KAKENHI-PLANNED-26102006, KAKENHI-PROJECT-16K00175, KAKENHI-PROJECT-18H03908
[Journal Article] Promotional effect of CH 3 I on hydroxycarbonylation of cycloalkene using homogeneous rhodium catalysts with PPh 3 ligand2018
- Author(s)
  Oku Tomoharu、Okada Masaki、Puripat Maneeporn、Hatanaka Miho、Morokuma Keiji、Choi Jun-Chul
- Journal Title
  
  Journal of CO2 Utilization
  
  Volume: 25 Pages: 1-5
- DOI
  10.1016/j.jcou.2018.02.015
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06445
[Journal Article] Computational study on the luminescence quantum yields of terbium complexes with 2,2’-bipyridine derivatice ligands2018
- Author(s)
  Hatanaka Miho、Osawa Ayato、Wakabayashi Tomonari、Morokuma Keiji、Hasegawa Miki
- Journal Title
  
  Physical Chemistry and Chemical Physics
  
  Volume: 20 Pages: 3328-3333
- DOI
  10.1039/c7cp06361j
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06445, KAKENHI-PLANNED-17H06374
[Journal Article] DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions2017
- Author(s)
  Sharma Akhilesh K.、Sameera W. M. C.、Jin Masayoshi、Adak Laksmikanta、Okuzono Chiemi、Iwamoto Takahiro、Kato Masako、Nakamura Masaharu、Morokuma Keiji
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 139 Pages: 16117-16125
- DOI
  10.1021/jacs.7b05917
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06445
[Journal Article] A Theoretical study on the addition reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C602016
- Author(s)
  M.-C. Yang, A. K. Sharma, W. M. C. Sameera, K. Morokuma, M.-D. Su
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 121 Pages: 2665-2673
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-14F04334
[Journal Article] Highly twisted N,N-dialkylamines as a design strategy to tune simple aromatic hydrocarbons as steric environment-sensitive fluorophores2016
- Author(s)
  Shunsuke Sasaki, Satoshi Suzuki, W. M. C. Sameera, Kazunobu Igawa, Keiji Morokuma Gen-ichi Konishi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 138 Pages: 8194-8206
- DOI
  10.1021/jacs.6b03749
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H02158, KAKENHI-PROJECT-16J10324, KAKENHI-PROJECT-26288058
[Journal Article] Computational catalysis using the artificial force induced reaction (AFIR) method2016
- Author(s)
  W. M. C. Sameera, S. Maeda, K. Morokuma
- Journal Title
  
  Acc. Chem. Res.
  
  Volume: 49 Pages: 763-773
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-14F04334
[Journal Article] Palladium-Catalyzed Regioselective and Stereo-invertive Ring-Opening Borylation of 2-Arylaziridines with Bis(pinacolato)diboron: Experimental and Computational Studies2016
- Author(s)
  Youhei Takeda, Akinobu Kuroda , W. M. C. Sameera , Keiji Morokuma 　Satoshi Minakata
- Journal Title
  
  Chemical Science
  
  Volume: 7 Pages: 6141-6152
- DOI
  10.1039/c6sc01120a
- NAID
  120005850224
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H00938, KAKENHI-PUBLICLY-16H01023, KAKENHI-PROJECT-15H02158
[Journal Article] Palladium-catalyzed regioselective ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: experimental and computational studies2016
- Author(s)
  Y. Takeda, A. Kuroda, W. M. C. Sameera, K. Morokuma, S. Minakata
- Journal Title
  
  Chem. Sci.
  
  Volume: 7 Pages: 6141-6152
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-14F04334
[Journal Article] Computational Catalysis Using the Artificial Force Induced Reaction Method2016
- Author(s)
  W. M. C. Sameera, Satoshi Maeda and Keiji Morokuma
- Journal Title
  
  Acc. Chem. Res.
  
  Volume: 49 Pages: 763773-763773
- DOI
  10.1021/acs.accounts.6b00023
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-26105733, KAKENHI-PUBLICLY-15H00938, KAKENHI-PROJECT-15H02158
[Journal Article] Artificial force induced reaction method for systematic determination of complex reaction mechanisms2016
- Author(s)
  W. M. C. Sameera, A. K. Sharma, S. Maeda, K. Morokuma
- Journal Title
  
  Chem. Rec.
  
  Volume: 16 Pages: 2349-2363
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-14F04334
[Journal Article] Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms2016
- Author(s)
  W. M. C. Sameera,　Akhilesh Kumar Sharma,　Satoshi Maeda,Keiji Morokuma
- Journal Title
  
  Chem. Rec.
  
  Volume: 16 Pages: 2349-2363
- DOI
  10.1002/tcr.201600052
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00938, KAKENHI-PROJECT-15H02158
[Journal Article] RhIII‐Catalyzed C (sp3)-H Bond Activation by an External Base Metalation/Deprotonation Mechanism: A Theoretical Study2015
- Author(s)
  Julong Jiang, Romain Ramozzi, Keiji Morokuma
- Journal Title
  
  Chemistry-A European Journal
  
  Volume: 21 Pages: 1115811164-1115811164
- DOI
  10.1002/chem.201501539
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00938, KAKENHI-PROJECT-15H02158
[Journal Article] Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin-Flip Time Dependent Density Functional Study2015
- Author(s)
  M. Isegawa and K. Morokuma
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 119 Pages: 1-9
- DOI
  10.1021/jp511474f
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Mechanism and Stereoselectivity of Directed C(sp3)-H Activation and Arylation Catalyzed by Pd(II) with Pyridine Ligand and Trifluoroacetate: A Computational Study2015
- Author(s)
  Julong Jiang, Jin-Quan Yu, and Keiji Morokuma
- Journal Title
  
  ACS Catal.
  
  Volume: 5 Pages: 36483661-36483661
- DOI
  10.1021/cs501626n
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00938, KAKENHI-PROJECT-15H02158
[Journal Article] Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary-Amine Organocatalyst: Experimental and Computational Studies2015
- Author(s)
  S A. Moteki, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, and K. Maruoka
- Journal Title
  
  Chem. Asian. J.
  
  Volume: 10 Pages: 2112-2116
- DOI
  10.1002/asia.201500078
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525, KAKENHI-PUBLICLY-26105733, KAKENHI-PROJECT-26220803
[Journal Article] Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method2015
- Author(s)
  S.Suzuki, S. Maeda, K. Morokuma
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 119 Pages: 1147911487-1147911487
- DOI
  10.1021/acs.jpca.5b07682
- NAID
  120005708013
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15H02158
[Journal Article] The ONIOM Method and its Applications2015
- Author(s)
  L. W. Chung, W. M. C. Sameera, R. Ramozzi, A. J. Page, M. Hatanaka, G. P. Petrova, T. V. Harris, X. Li, Z. Ke, F. Liu, H.-B. Li, L. Ding, and K. Morokuma
- Journal Title
  
  Chem. Rev.
  
  Volume: 115 Pages: 1-119
- DOI
  10.1021/cr5004419
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525, KAKENHI-PROJECT-15KT0142, KAKENHI-PUBLICLY-26104519, KAKENHI-PROJECT-26810005
[Journal Article] The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction2015
- Author(s)
  M. Puripat, R. Ramozzi, M. Hatanaka, W. Parasuk, V. Parasuk, K. Morokuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 80 Pages: 69596967-69596967
- DOI
  10.1021/acs.joc.5b00407
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15KT0142, KAKENHI-PUBLICLY-26104519, KAKENHI-PUBLICLY-26105733, KAKENHI-PROJECT-26810005
[Journal Article] Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, Organocatalysis of Its Formation, and Solvent Effect2015
- Author(s)
  Romain Ramozzi and Keiji Morokuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 80 Pages: 56525657-56525657
- DOI
  10.1021/acs.joc.5b00594
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-26105733, KAKENHI-PROJECT-15H02158
[Journal Article] 7Mechanism of Metal-Free C-H Activation of Branched Aldehydes and Acylation of Alkenes Using Hypervalent Iodine Compound: A Theoretical Study2015
- Author(s)
  Julong Jiang, Romain Ramozzi, Shin Moteki, Asuka Usui, Keiji Maruoka, and Keiji Morokuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 80 Pages: 92649271-92649271
- DOI
  10.1021/acs.joc.5b01695
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00938, KAKENHI-PROJECT-15H02158, KAKENHI-PROJECT-26220803
[Journal Article] The Mechanism of Iron(II)-Catalyzed Asymmctric Mukaiyama Aldol Reaction in Aqueous Media : Density Functional Theory and Artificial Force-Induced Reaction Study2015
- Author(s)
  W. M. C.Sameera, M. Hatanaka, T. Kitanosono, S. Kobayashi, K. Morokuma
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Pages: 1108511094-1108511094
- DOI
  10.1021/jacs.5b05835
- NAID
  120005672549
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15KT0142, KAKENHI-PUBLICLY-15H00938, KAKENHI-PUBLICLY-26104519, KAKENHI-PROJECT-15H02158, KAKENHI-PROJECT-15H06134, KAKENHI-PROJECT-26810005, KAKENHI-PROJECT-15H05698
[Journal Article] How Can Fluctional Chiral Lanthanide (III) Complexes Achieve a High Stereoselectivity in Aqueous Mukaiyama-Aldol Reaction?2015
- Author(s)
  M. Hatanaka, K. Morokuma
- Journal Title
  
  ACS Catal
  
  Volume: 5 Pages: 37313739-37313739
- DOI
  10.1021/acscatal.5b00438
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15KT0142, KAKENHI-PUBLICLY-26104519, KAKENHI-PUBLICLY-26105733, KAKENHI-PROJECT-26810005
[Journal Article] Revisiting the Passerini reaction mechanism: existence of the nitrilium, organocatalysis of its formation and solvent effect2015
- Author(s)
  R. Ramozzi, K. Morokuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 80 Pages: 1-6
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-26105733
[Journal Article] Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study2014
- Author(s)
  G. P. Petrova, H.-B. Li, K. Maruoka, K. Morokuma,
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 0
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Sigma-Aromaticity in Hexa-Group 16 Atom-Substituted Benzenes Dications. A Theoretical Study2014
- Author(s)
  Miho Hatanaka, Masaichi Saito, Masahiro Fujita, and Keiji Morokuma
- Journal Title
  
  J. Org. Chem.
  
  Volume: 79 Pages: 26402646-26402646
- DOI
  10.1021/jo500098h
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-25109510, KAKENHI-PUBLICLY-25109525
[Journal Article] Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study2014
- Author(s)
  L. Ding, L. W. Chung, and K. Morokuma
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 10 Pages: 668-675
- DOI
  10.1021/ct400982r
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Journal Article] Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study2014
- Author(s)
  L. Ding, L. W. Chung, K. Morokuma
- Journal Title
  
  J. Chem. Theo. Comp
  
  Volume: 10 Pages: 668675-668675
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Exploring Transition State Structures for Intramolecular Pathways by the Artificial ForceInduced Reaction (AFIR) Method2014
- Author(s)
  Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 35 Pages: 166173-166173
- DOI
  10.1002/jcc.23481
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005, KAKENHI-PROJECT-26288001
[Journal Article] Exploring the Reaction Coordinates for f-f Emission and Quenching of Lanthanide Complexes – Thermosensitivity of Terbium(III) Luminescence2014
- Author(s)
  M. Hatanaka and K. Morokuma
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 10 Pages: 4184-4188
- DOI
  10.1021/ct500668n
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-26104519, KAKENHI-PROJECT-26810005
[Journal Article] Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations2014
- Author(s)
  H-B. Li, A. J. Page, C. Hettich, B. Aradi, C. Koehler, T. Frauenheim, S. Irle and K. Morokuma
- Journal Title
  
  Chem. Sci.
  
  Volume: 5 Pages: 3493-3500
- DOI
  10.1039/c4sc00491d
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Ab initio density-matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes2014
- Author(s)
  T. V. Harris, Y. Kurashige, T. Yanai, and K. Morokuma,
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 140
- DOI
  10.1063/1.4863345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Ab initio reaction pathways for photodissociation and isomerization of nitromethane on　four singlet potential energy surfaces with three roaming paths2014
- Author(s)
  Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 140
- DOI
  10.1063/1.4883916
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] The origin of enantioselectivity for intramolecular Friedel-Crafts reaction catalyzed the supramolecular Cu / DNA catalyst complex,2014
- Author(s)
  G. P. Petrova, Z. Ke, S. Park, H. Sugiyama and K. Morokuma
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 600 Pages: 8795-8795
- DOI
  10.1016/j.cplett.2014.03.060
- NAID
  120005439185
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Journal Article] Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study2014
- Author(s)
  G. P. Petrova, H.-B. Li, K. Maruoka and K. Morokuma,
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 118 Pages: 5154-516
- DOI
  10.1021/jp501520g
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Journal Article] A Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodime2014
- Author(s)
  X. Li, L. W. Chung, K. Morokuma and G. Li
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 10 Pages: 3319-3330
- DOI
  10.1021/ct5003362
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Predicting Pathways for Terpene Formation from First Principles - Routes to Known and New Sesquiterpenes2014
- Author(s)
  Miho Isegawa, Satoshi Maeda, Dean J. Tantillo, and Keiji Morokuma
- Journal Title
  
  Chem. Sci.
  
  Volume: 5 Pages: 1555-1560
- DOI
  10.1039/c3sc53293c
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Journal Article] sp3-p2 vs sp3-p3 C-C Site-Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study2014
- Author(s)
  Lina Ding, Naoki Ishida, Masahiro Murakami, and Keiji Morokuma
- Journal Title
  
  J. Am. Chem. Soc
  
  Volume: 136 Pages: 169178-169178
- DOI
  10.1021/ja407422q
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-22105005, KAKENHI-PROJECT-23350041, KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Journal Article] Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: direct and roaming pathways2014
- Author(s)
  Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141
- DOI
  10.1063/1.4897633
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] A CASPT2 Study of Photodissociation Pathways of Ketene2013
- Author(s)
  Hongyan Xiao, Satoshi Maeda, and Keiji Morokuma
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 117 Pages: 70017008-70017008
- DOI
  10.1021/jp312719a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method – Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction2013
- Author(s)
  Miho Hatanaka, Satoshi Maeda, and Keiji Morokuma
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 9 Pages: 28822886-28822886
- DOI
  10.1021/ct4002637
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method2013
- Author(s)
  Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, K. Morokuma
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 9 Pages: 41164123-41164123
- DOI
  10.1021/ct400512u
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01535, KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] Revealing the Dual Role of Hydrogen for Defect Healing and Growth Inhibition In Polycyclic Aromatic Hydrocarbon Formation with QM/MD Simulations2013
- Author(s)
  H.-B. Li, A. J. Page, S. Irle, K. Morokuma
- Journal Title
  
  J. Phys. Chem. Lett.
  
  Volume: 4 Pages: 23232327-23232327
- DOI
  10.1021/jz400925f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005
[Journal Article] Multireference ab initio density matrix renormalization group (DMRG)-CASSCF and -CASPT2 study on the photochromic ring-opening of spiropyran2013
- Author(s)
  F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 9 Pages: 44624469-44624469
- DOI
  10.1021/ct400707k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buechi Reaction2013
- Author(s)
  Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma
- Journal Title
  
  Zeit. Phys. Chem.
  
  Volume: 227 Pages: 14211433-14211433
- DOI
  10.1524/zpch.2013.0401
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] Systematic Exploration of the Mechanism of Chemical Reactions : Global Reaction Route Mapping (GRRM) Strategy and the ADDF and AFIR Methods2013
- Author(s)
  Satoshi Maeda, Koichi Ohno, and Keiji Morokuma
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 15 Pages: 36833701-36833701
- DOI
  10.1039/c3cp44063j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655021, KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-24245005
[Journal Article] Theoretical Study of Mukaiyama-Aldol Reaction Catalyzed by Water-Tolerant Lanthanide Lewis Acid2013
- Author(s)
  M. Hatanaka, K. Morokuma,
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 135 Pages: 1397213979-1397213979
- DOI
  10.1021/ja407357c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PUBLICLY-25109525
[Presentation] Theoretical Investigation of Catalytic Hydrocarboxylation of Olefins with CO22017
- Author(s)
  Maneeporn Puripat, Miho Hatanaka, Keiji Morokuma
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PLANNED-17H06445
[Presentation] Exploration of Potential Energy Surfaces of Chemical Reactions Using the Global Reaction Route Mapping (GRRM) Strategy2016
- Author(s)
  諸熊　奎治
- Organizer
  APCTCC7
- Place of Presentation
  高雄、台湾
- Year and Date
  2016-01-25
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-14F04334
[Presentation] Exploration of Potential Energy Surfaces Using the Global Reaction Route Mapping (GRRM) Strategy2015
- Author(s)
  諸熊　奎治
- Organizer
  the 2015 shanghai symposium on frontiers in computational chemistry
- Place of Presentation
  上海、中国
- Year and Date
  2015-08-24
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H02158
[Presentation] Gas-Phase Photochemical and Homogenous Catalytic Reactions Explored Using the Automated Reaction Route Mapping (GRRM) Method2015
- Author(s)
  Keiji Morokuma
- Organizer
  American Chemical Society Semi-annual Meeting
- Place of Presentation
  Denver, USA
- Year and Date
  2015-03-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Automatic search of reaction pathways for complex reaction systems using the Global Reaction Route Mapping (GRRM) strategy2015
- Author(s)
  諸熊　奎治
- Organizer
  PACIFICHEM2015
- Place of Presentation
  ホノルル、アメリカ
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00938
[Presentation] Computational studies of chemical reactions of complex molecular systems2015
- Author(s)
  諸熊　奎治
- Organizer
  Computational Approaches for the Study of Chemical and Biological Systems, Joint Spanish-Japanese Symposium
- Place of Presentation
  マドリード、スペイン
- Year and Date
  2015-11-23
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00938
[Presentation] 20.Gas-Phase Photochemical and Homogenous Catalytic Reactions Explored Using the Automated Reaction Route Mapping (GRRM) Method2015
- Author(s)
  Keiji Morokuma
- Organizer
  American Chemical Society Semi-annual Meeting
- Place of Presentation
  Denver, USA
- Year and Date
  2015-03-23
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2015
- Author(s)
  Keiji Morokuma
- Organizer
  Argonne National Laboratory
- Place of Presentation
  Argonne, USA
- Year and Date
  2015-03-17
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Chemical Reactions of Complex Molecular Systems -- Discovery and Insights from Computational Studies,2015
- Author(s)
  Keiji Morokuma
- Organizer
  12th Fukui Institute Symposium
- Place of Presentation
  京都
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Automatic exploration of crossings of potential energy surfaces for photochemical and excited state reactions2015
- Author(s)
  諸熊　奎治
- Organizer
  分子衝突動力学国際会議
- Place of Presentation
  モンテレー、アメリカ合衆国
- Year and Date
  2015-07-12
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] The Global Reaction Route Mapping (GRRM) Strategy and Its Applications to Organometallic and Organic Catalysts2015
- Author(s)
  諸熊　奎治
- Organizer
  ストックホルム計算均一触媒化への挑戦シンポジウム
- Place of Presentation
  ストックホルム、スエーデン
- Year and Date
  2015-09-03
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H02158
[Presentation] Chemical Reactions of Complex Molecular Systems -- Discovery and Insights from Computational Studies,2015
- Author(s)
  Keiji Morokuma
- Organizer
  12th Fukui Institute Symposium,
- Place of Presentation
  京都
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] 19.Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2015
- Author(s)
  Keiji Morokuma
- Organizer
  Argonne National Laboratory
- Place of Presentation
  Argonne, USA
- Year and Date
  2015-03-17
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Recent Progress in Theoretical Studies of Organometallic and Organic Catalytic Reactions2015
- Author(s)
  諸熊　奎治
- Organizer
  Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems
- Place of Presentation
  タラゴナ、スペイン
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00938
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2015
- Author(s)
  Keiji Morokuma
- Organizer
  Argonne National Laboratory
- Place of Presentation
  Argonne, USA
- Year and Date
  2015-03-17
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] 18.Chemical Reactions of Complex Molecular Systems -- Discovery and Insights from Computational Studies2015
- Author(s)
  Keiji Morokuma
- Organizer
  12th Fukui Institute Symposium,
- Place of Presentation
  京都
- Year and Date
  2015-01-23
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Gas-Phase Photochemical and Homogenous Catalytic Reactions Explored Using the Automated Reaction Route Mapping (GRRM) Method2015
- Author(s)
  Keiji Morokuma
- Organizer
  American Chemical Society Semi-annual Meeting
- Place of Presentation
  Denver, USA
- Year and Date
  2015-03-23
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Recent Progress in Molecular Theory for Excited-State Electronic Structure and Dynamics2015
- Author(s)
  諸熊　奎治
- Organizer
  PACIFICHEM2015
- Place of Presentation
  ホノルル、アメリカ
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00938
[Presentation] 複雑分子系の化学反応の計算化学2015
- Author(s)
  諸熊　奎治
- Organizer
  “複雑な研究対象へと挑戦する計算分子科学“
- Place of Presentation
  分子科学研究所（愛知県、岡崎市）
- Year and Date
  2015-09-08
- Invited
- Data Source
  KAKENHI-PROJECT-15H02158
[Presentation] Development of the Global Reaction Route Mapping(GRRM) Strategy and Its Applications to Chemical Reactions of Complex Molecular Systems2015
- Author(s)
  諸熊　奎治
- Organizer
  第15回ICQC
- Place of Presentation
  北京、中国
- Year and Date
  2015-06-08
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-14F04334
[Presentation] Theory and Computation Provide Insight and Discovery on Catalytic2015
- Author(s)
  諸熊　奎治
- Organizer
  北海道大学触媒科学研究所（旧触媒化学研究センター）改組記念講演会・記念式典
- Place of Presentation
  北海道大学（北海道、札幌市）
- Year and Date
  2015-10-13
- Invited
- Data Source
  KAKENHI-PROJECT-15H02158
[Presentation] Quantum chemical molecular dynamics (QM/MD) simulations of nucleation, growth and healing processes of fullerenes, carbon nanotubes and graphenes2014
- Author(s)
  Keiji Morokuma
- Organizer
  the 17th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVII)
- Place of Presentation
  福岡
- Year and Date
  2014-09-07
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] GRRM法を用いた複雑分子系の反応機構2014
- Author(s)
  諸熊奎治
- Organizer
  GRRM誕生十周年・GRRM14発表記念講演会
- Place of Presentation
  東京
- Year and Date
  2014-11-30
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] 17.Fascinating World of Theoretical Studies of Chemical Reaction--From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Hiroshima University
- Place of Presentation
  広島
- Year and Date
  2014-12-03
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular System2014
- Author(s)
  Keiji Morokuma
- Organizer
  International Conference "Molecular Complexity in Modern Chemistry” (MCMC-2014)
- Place of Presentation
  Moscow, Russia
- Year and Date
  2014-09-16
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Applications2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2014-05-22
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Multiscale Computational Approaches And Applications in Biochemistry And Biomaterials2014
- Author(s)
  Keiji Morokuma
- Organizer
  Annual Conference of Canadian Chemical Society
- Place of Presentation
  Vancouver, Canada
- Year and Date
  2014-06-04
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  CRC-SU Joint International Symposium on Chemical Theory of Complex Systems: “Interplay between Theory and Experiments; New Trends in Catalysis”
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-31
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  Advanced Molecular Transformations by Organocatalysts, 2nd International Conference, and 7th Symposium on Organocatalysis
- Place of Presentation
  東京
- Year and Date
  2014-11-21
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions,2014
- Author(s)
  諸熊奎治
- Organizer
  CRC‐EC Joint International Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  Atlanta, GA, USA
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Multiscale Computational Approaches And Applications in Biochemistry And Biomaterials2014
- Author(s)
  Keiji Morokuma
- Organizer
  Annual Conference of Canadian Chemical Society
- Place of Presentation
  Vancouver, Canada
- Year and Date
  2014-06-04
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] GRRM法を用いた複雑分子系の反応機構2014
- Author(s)
  諸熊　奎治
- Organizer
  GRRM誕生十周年・GRRM14発表記念講演会「GRRMで拓く化学のニューフロンティア」
- Place of Presentation
  東京
- Year and Date
  2014-11-30
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Canberra, Australia
- Year and Date
  2014-05-01
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  諸熊奎治
- Organizer
  CRC‐EC Joint International Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  Atlanta, GA, USA
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Lausanne, Switzerland
- Year and Date
  2014-05-23
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Fribourg, Switzerland
- Year and Date
  2014-05-20
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Multiscale Computational Approaches And Applications in Biochemistry And Biomaterials2014
- Author(s)
  Keiji Morokuma
- Organizer
  Annual Conference of Canadian Chemical Society
- Place of Presentation
  Vancouver, Canada
- Year and Date
  2014-06-04
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Applications,2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] 複雑分子系のシミュレーション～生体分子の反応への応用とその周辺2014
- Author(s)
  諸熊　奎治
- Organizer
  情報計算化学生物学会（CBI学会）講演会
- Place of Presentation
  東京
- Year and Date
  2014-07-29
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Computational studies of the carbon-carbon bond formation reactions”, Conference on C-C bond cleavage2014
- Author(s)
  W. M. C. Sameera, and Keiji Morokuma
- Organizer
  Conference on C-C bond cleavage
- Place of Presentation
  Kyoto University, Japan
- Year and Date
  2014-10-24
- Data Source
  KAKENHI-PROJECT-14F04334
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Canberra, Australia
- Year and Date
  2014-05-01
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exploring potential energy surfaces with GRRM automatic search strategy, Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  New Castle, Australia
- Year and Date
  2014-04-28
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Application2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Sydney, Australia
- Year and Date
  2014-04-29
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Fribourg, Switzerland
- Year and Date
  2014-05-20
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Canberra, Australia
- Year and Date
  2014-05-01
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] 複雑分子系のシミュレーション～生体分子の反応への応用とその周辺2014
- Author(s)
  諸熊　奎治
- Organizer
  情報計算化学生物学会（CBI学会）講演会
- Place of Presentation
  東京
- Year and Date
  2014-07-29
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  St. Petersburg, Russia
- Year and Date
  2014-09-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] heory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  International Conference "Molecular Complexity in Modern Chemistry” (MCMC-2014)
- Place of Presentation
  Moscow, Russia
- Year and Date
  2014-09-16
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  St. Petersburg, Russia
- Year and Date
  2014-09-19
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  CRC-SU Joint International Symposium on Chemical Theory of Complex Systems: “Interplay between Theory and Experiments; New Trends in Catalysis”
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-31
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-19
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] A computational study of the asymmetric Mukaiyama-Aldol reaction”. Conference on the new aspects of reactive organometallic complexes of transition metals2014
- Author(s)
  W. M. C. Sameera, Miho Hatanaka, Keiji Morokuma
- Organizer
  Conference on the new aspects of reactive organometallic complexes of transition metals
- Place of Presentation
  Osaka University, Japan.
- Year and Date
  2014-07-19
- Data Source
  KAKENHI-PROJECT-14F04334
[Presentation] GRRM法を用いた複雑分子系の反応機構2014
- Author(s)
  諸熊　奎治
- Organizer
  GRRM誕生十周年・GRRM14発表記念講演会「GRRMで拓く化学のニューフロンティア」
- Place of Presentation
  東京
- Year and Date
  2014-11-30
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] 複雑分子系のシミュレーション～生体分子の反応への応用とその周辺2014
- Author(s)
  諸熊奎治
- Organizer
  情報計算化学生物学会（CBI学会）講演会
- Place of Presentation
  東京
- Year and Date
  2014-07-29
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Complex Chemical Reaction Pathways Explored by Automatic Search Strategy, Swiss Chemical Society Lecture2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2014-05-22
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems, Advanced Molecular Transformations by Organocatalysts2014
- Author(s)
  Keiji Morokuma
- Organizer
  2nd International Conference and 7th Symposium on Organocatalysis
- Place of Presentation
  東京
- Year and Date
  2014-11-21
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] 11.Quantum chemical molecular dynamics (QM/MD) simulations of nucleation, growth and healing processes of fullerenes, carbon nanotubes and graphenes2014
- Author(s)
  Keiji Morokuma
- Organizer
  the 17th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVII)
- Place of Presentation
  福岡
- Year and Date
  2014-09-07
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Sydney, Australia
- Year and Date
  2014-04-29
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Lausanne, Switzerland
- Year and Date
  2014-05-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems
- Place of Presentation
  St. Petersburg, Russia
- Year and Date
  2014-09-19
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  International Conference "Molecular Complexity in Modern Chemistry” (MCMC-2014)
- Place of Presentation
  Moscow, Russia,
- Year and Date
  2014-09-16
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Quantum chemical molecular dynamics (QM/MD) simulations of nucleation, growth and healing processes of fullerenes, carbon nanotubes and graphenes2014
- Author(s)
  Keiji Morokuma
- Organizer
  he 17th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVII)
- Place of Presentation
  福岡
- Year and Date
  2014-09-07
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  CRC-SU Joint International Symposium on Chemical Theory of Complex Systems: “Interplay between Theory and Experiments; New Trends in Catalysis”
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-31
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Exploring potential energy surfaces with GRRM automatic search strategy, Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  New Castle, Australia
- Year and Date
  2014-04-28
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Exploring potential energy surfaces with GRRM automatic search strategy, Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  New Castle, NSW, Australia
- Year and Date
  2014-04-28
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Applications2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Basel, Switzerland
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Fascinating World of Theoretical Studies of Chemical Reaction--From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Hiroshima University
- Place of Presentation
  広島
- Year and Date
  2014-12-03
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems, Advanced Molecular Transformations by Organocatalysts2014
- Author(s)
  Keiji Morokuma
- Organizer
  2nd International Conference and 7th Symposium on Organocatalysis
- Place of Presentation
  東京
- Year and Date
  2014-11-21
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014
- Author(s)
  Keiji Morokuma
- Organizer
  2014 AATACC Seminar
- Place of Presentation
  Sydney, Australia
- Year and Date
  2014-04-29
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] On the mechanism of Fe(II) catalyzed asymmetric Mukaiyama-Aldol reaction in aqueous media2014
- Author(s)
  W. M. C. Sameera, Miho Hatanaka, Keiji Morokuma
- Organizer
  The 2nd international symposium for young chemists
- Place of Presentation
  Osaka University, Japan
- Year and Date
  2014-12-09
- Data Source
  KAKENHI-PROJECT-14F04334
[Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Fribourg, Switzerland
- Year and Date
  2014-05-20
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions － From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Lausanne, Switzerland,
- Year and Date
  2014-05-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Fascinating World of Theoretical Studies of Chemical Reaction--From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014
- Author(s)
  Keiji Morokuma
- Organizer
  Hiroshima University
- Place of Presentation
  広島
- Year and Date
  2014-12-03
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Complex Chemical Reaction Pathways Explored by Automatic Search Strategy, Swiss Chemical Society Lecture2014
- Author(s)
  Keiji Morokuma
- Organizer
  Swiss Chemical Society Lecture
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2014-05-22
- Invited
- Data Source
  KAKENHI-PUBLICLY-26105733
[Presentation] Theory Can Provide Insights Unavailable from Experiments in Catalysis,2013
- Author(s)
  諸熊奎治
- Organizer
  The Sixteenth International Symposium on Relations between Homogeneous and Heterogeneous Catalysis
- Place of Presentation
  Sapporo, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Complex Chemical Reaction Pathways Explored by Automatic Search Strategy2013
- Author(s)
  諸熊奎治
- Organizer
  th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry
- Place of Presentation
  Nara, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] xciting World of Theoretical Studies of Chemical Reactions -- From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2013
- Author(s)
  諸熊奎治
- Organizer
  Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC6)
- Place of Presentation
  Gyeonju, Korea
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Development of Advanced Approaches to Potential Energy Landscaping for Fuel Cracking and Oxidation,2013
- Author(s)
  諸熊奎治
- Organizer
  US AFOSR symposium on combustion
- Place of Presentation
  Arlington, VA, USA
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Exciting World of Theoretical Studies of Chemical Reactions -- From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2013
- Author(s)
  諸熊奎治
- Organizer
  Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC6)
- Place of Presentation
  Gyeonju, Korera
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exploring potential energy surfaces with GRRM automatic search strategy2013
- Author(s)
  諸熊奎治
- Organizer
  International Symposium on Organic Reaction Mechanism
- Place of Presentation
  Shenzhen, China
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Exciting World of Theoretical/Computational Studies of Chemical Reactions of Complex Chemical Systems2013
- Author(s)
  諸熊奎治
- Organizer
  CMSI International Symposium “Extending the power of computational materials sciences with K-computer”
- Place of Presentation
  Tokyo, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Theory Can Provide Insights Unavailable from Experiments in Catalysis2013
- Author(s)
  諸熊奎治
- Organizer
  The Sixteenth International Symposium on Relations between Homogeneous and Heterogeneous Catalysis
- Place of Presentation
  Sapporo, Japan
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Development of Advanced Approaches to Potential Energy Landscaping for Fuel Cracking and Oxidation2013
- Author(s)
  諸熊奎治
- Organizer
  US AFOSR symposium on combustion
- Place of Presentation
  Arlington, VA, USA
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Complex Chemical Reaction Pathways Explored by Automatic Search Strategy2013
- Author(s)
  諸熊奎治
- Organizer
  5th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry
- Place of Presentation
  Nara, Japan
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Automatic exploration of potential energy surfaces for catalysis and other complex chemical reactions2013
- Author(s)
  諸熊奎治
- Organizer
  DOE Symposium on New Theoretical Concepts and Directions in Catalysis
- Place of Presentation
  Santa Barbara, CA, USA
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Automatic exploration of potential energy surfaces for catalysis and other complex chemical reactions2013
- Author(s)
  諸熊奎治
- Organizer
  DOE Symposium on New Theoretical Concepts and Directions in Catalysis,
- Place of Presentation
  Santa Barbara, CA, USA,
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Exploring potential energy surfaces with GRRM automatic search strategy2013
- Author(s)
  諸熊奎治
- Organizer
  International Symposium on Organic Reaction Mechanism
- Place of Presentation
  Shenzhen, China
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Automatic exploration of reaction pathways in complex environments, Symposium on "Electronic Structure in Complex Environments2013
- Author(s)
  諸熊奎治
- Organizer
  Southeast Regional Meeting of the American Chemical Society
- Place of Presentation
  Atlanta, GA, USA
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Exciting World of Theoretical/Computational Studies of Chemical Reactions of Complex Chemical Systems2013
- Author(s)
  諸熊奎治
- Organizer
  CMSI International Symposium “Extending the power of computational materials sciences with K-computer”
- Place of Presentation
  Tokyo, Japan
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Automatic exploration of reaction pathways in complex environments, Symposium on "Electronic Structure in Complex Environments2013
- Author(s)
  諸熊奎治
- Organizer
  Southeast Regional Meeting of the American Chemical Society
- Place of Presentation
  Atlanta, GA, USA
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] 反応経路自動探索法などを用いた化学反応の理論
- Author(s)
  諸熊奎治
- Organizer
  企業研究会 CAMMフォーラム
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] 反応経路自動探索法などを用いた化学反応の理論
- Author(s)
  諸熊奎治
- Organizer
  企業研究会 CAMMフォーラム
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PUBLICLY-25109525
[Presentation] Fascinating World of Theory of Chemical Reaction
- Author(s)
  諸熊奎治
- Organizer
  CRC International Symposium in Strasbourg: Chemical Theory of Complex Systems
- Place of Presentation
  Strasbourg, France
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Multilevel simulations of biomolecular reactions
- Author(s)
  諸熊奎治
- Organizer
  The second international symposium on large-scale computational sciences: Nnao- and bio-simulations. Japan Society and Technology Agency
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PROJECT-24245005
[Presentation] Automatic Search of Potential Energy Surfaces for Saddles and Intersectio
- Author(s)
  諸熊奎治
- Organizer
  2013 Mesilla Chemistry Workshop on Dynamics for Chemical Reaction Pathways
- Place of Presentation
  Las Cruces, NM, USA
- Invited
- Data Source
  KAKENHI-PROJECT-24245005

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MOROKUMA Keiji 諸熊 奎治

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感応性化学種による触媒反応の制御・設計に関する理論的研究Principal Investigator

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反応経路自動探索法を基盤とする化学反応の理論解明と制御Principal Investigator

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合成キラル金属ポルフィリンの反応機構と選択性の計算化学による研究Host Researcher

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反応経路自動探索法による有機分子触媒反応機構の解明と設計Principal Investigator

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感応性化学種による触媒反応の制御・設計に関する理論的研究Principal Investigator

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Computational chemistry studies of chemical reactions of complex molecular systemsPrincipal Investigator

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Theoretical Study on Chemical Reaction Transition StatePrincipal Investigator

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Theory of Chemical Reaction-Computational ApproachPrincipal Investigator

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第3回世界理論有機化学者会議の為の重点研究課題に関する企画Principal Investigator

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ヘテロ有機化合物の素反応と有機求核付加反応の理論設計Principal Investigator

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MOROKUMA Keiji 諸熊奎治