Taketsugu Tetsuya 武次徹也

… Alternative Names

TAKETSUGU Tetsuya 武次徹也

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Researcher Number	90280932
Other IDs
External Links
Affiliation (Current)	2022: 北海道大学, 理学研究院, 教授
Affiliation (based on the past Project Information) *help	2016 – 2018: 北海道大学, 理学研究院, 教授 2017: 北海道大学, 大学院理学研究院, 教授 2014 – 2016: 北海道大学, 理学(系)研究科(研究院), 教授 2011 – 2012: 北海道大学, 理学(系)研究科(研究院), 教授 2007 – 2012: Hokkaido University, 大学院・理学研究院, 教授 … More 2007: 北海道大学, 大学院・理学研究科, 教授 2006: 北海道大学, 大学院理学研究科, 教授 2006: 北海道大学, 大学院理学研究院, 教授 2005: 北海道大学, 大学院・理学研究科, 教授 2003: お茶の水女子大学, 大学院・人間文化研究科, 助教授 2002: お茶の水女子大学, 人間文化研究科, 助教授 1999 – 2001: お茶の水女子大学, 理学部, 助教授 1996 – 1998: 東京大学, 大学院・工学系研究科, 助手 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Physical chemistry / Science and Engineering / Transition State Control Except Principal Investigator 工業物理化学 / Synthetic chemistry / Physical chemistry / Physical chemistry / Atomic/Molecular/Quantum electronics
Keywords	Principal Investigator 励起状態 / 反応経路 / 同位体効果 / 非断熱遷移 / 解離性再結合反応 / 第一原理分子動力学 / AIMD / 多次元トンネル / ポテンシャル曲面 / 多次元トンネル効果 … More / トンネル効果 / 反応ダイナミックス / 溶媒効果 / 励起寿命 / AIMD計算 / 希ガスマトリックス / 希ガス化合物 / 円錐交差 / 光異性化 / 最小作用原理 / 半古典論 / ポテンシャルエネルギー論 / シェパード内挿法 / 古典トランジェクトリー / 多原子分子反応 / 曲率座標 / 反応平面 / 最小エネルギー経路 / 水素移動反応 / マロニアルデヒド / 蟻酸二量体 / 振動SCF法 / Separd内挿法 / ポテシャルエネルギー曲面 / 修正シェパード内挿法 / マロンアルデヒド / 分岐反応経路 / direct trajectory / 水分子二量体 / 水素結合 / 同種核置換異性体 / 基底関数重ね合せ誤差 / 電子相関 / 水分子三量体 / 固有反応経路 / CCSD(T) / aug-cc-pVTZ / 第一原理分子動力学法 / 光化学反応 / アゾベンゼン / 無輻射過程 / 異性化反応経路 / RATTLE法 / 光化学 / クマリン151 / 励起プロトン移動 / QM / MM分子動力学 / Effective Fragment Potential / 7-azaindole / DNA塩基対モデル / スチルベン光異性化反応 / 反応動力学 / 星間分子 / 第一原理シミュレーション / 状態平均CASSCF / スピン多重度 / 非断熱領域 / 状態遷移 / CH3+ / H3O+ / Rydberg状態 / 分子シミュレーション / ab initio分子軌道法 / 白金カルボニル / 振動スペクトル / 倍音 / グラフェン / ab initio計算 / 凝縮系 / 分子動力学計算 / 調和振動数 / 基本振動数 / WKB近似 / QM/MM / 水素分子生成 / AIMD法 / シトシン / DNA塩基の光安定性 / 状態平均MCSCF法 / マトリックス効果 / 振動分光 / 非調和効果 / 量子古典混合 / Abinitio / モンテカルロ / ab initio / 光異性化反応 / 光励起緩和 / 励起ダイナミクス / スピン反転時間依存密度汎関数法 / スチルベン / 励起状態ダイナミクス / SF-TDDFT / ab initio分子動力学 / スピン軌道相互作用 / イオン化ポテンシャル / 二光子吸収 / 励起ポテンシャル曲面 / 振動励起 / シススチルベン / ダイナミクス / 無輻射失活 / 反応経路分岐 / 反応経路地図 / 谷-尾根遷移 / 固有反応座標 / 金クラスター / 遷移状態 / スチルベン誘導体 / 古典的多次元尺度構成法 / IRC / 谷尾根遷移 … More Except Principal Investigator 密度汎関数法 / 分子軌道法 / 多配置摂動法 / MRMP / RESC / 希土類錯体 / ランタニド三塩化物 / Abinitio分子軌道法 / 擬縮退 / ランタニド二核錯体 / 希土類多価負イオン / 6フッ化アニオン / 準安定分子 / 白金表面反応 / メタン分子光解離反応 / Ab initio分子軌道法 / クラスター近似 / H型ゼオライト / 水分子吸着反応 / プロトン交換反応 / 多自由度トンネル / 経路積分モンテカルロ法 / 量子クラスター / 極低温凝縮系 / 反応座標モデル / 量子波束法 / トンネル確率 / トンネル時間 / ゼオライト触媒 / MTGプロセス / NO分解 / 表面反応 / 光励起 / カチオン-π相互作用 / 立体配座制御 / 不斉合成 / ピリジニウム / 光二量化反応 / カチオンーπ相互作用 / 分子内相互作用 / コンフォメーション制御 / 面選択的付加反応 / 立体選択的合成 / 位置選択的合成 / 光付加環化反応 / 有機光反応 / 触媒反応 / 速度論分割 / 不斉アシル化 / アリル化 / シクロプロパン化反応 / ピリジニウムイリド / ピコリン酸アミド / 金ナノ粒子 / 触媒活性 / サイズ依存性 / 金クラスター / 選択的酸化 / 金属表面 / DFT 計算 / クラスター融合アルゴリズム / 金ナノクラスター / 酸素還元 / 酸化反応 / 担体効果 / 反応経路 / ボロンナイトライド / DFT計算 / ab initio法 / 時間依存 / 波束法 / 動的反応経路 / ポテンシャルエネルギー曲面 / 時間依存アプローチ / 多参照摂動論 / molecular orbital method / ab initio method / time-dependency / multireference perturbation method / wave-packet method / density functional theory / dynamic reaction path / potential energy surface / Multireference Moeller-Plesset法 / 励起状態 / ポリアセン / ポルフィリン / Q-バンド / 分子積分 / RESC 相対論理論 / O-バンド / RESC相対論理論 / ポリフィリン / 密度汎関数 / cusp条件 / CASVB / Excited states / Alternant hydrocarbon / porphyrin / OP / Molecular Integrals / 電子状態理論 / 電子相関問題 / SPHERICA / MRMP法 / 相対論効果 / RESC法 / QCAS-SCF法 / 多配置SCF法 / 高次Douglas-Kroll法 / QCASSCF法 / 大規模系 / 相対論的分子軌道法 / 多配置摂動論 / 相関汎関数 / エネルギー微分法 / electronic structure theory / electron correlation / Spherica / multireference perturbation theory / MRMP method / relativistic effect / QCAS-SCF method / 高次高調波 / 時間分解光電子分光 / 光化学反応 / 非断熱遷移 / 分子軌道 / 光電子分光 / 円錐交差 / 共役分子 / 置換基効果 / 共役ジエン Less

Theoretical study of reaction path bifurcation mapped on the global reaction route mapPrincipal Investigator
- Principal Investigator
  
  Taketsugu Tetsuya
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Transition State Control
- Research Institution
  Hokkaido University
Nonadiabatic transition in photochemical reactions studied by time-resolved spectroscopy of molecular orbitals
- Principal Investigator
  
  sekikawa taro
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Atomic/Molecular/Quantum electronics
- Research Institution
  Hokkaido University
Theoretical study on excited-state dynamics with plural factorsPrincipal Investigator
- Principal Investigator
  
  Taketsugu Tetsuya
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Ab initio simulation of matrix-isolation vibrational spectroscopyPrincipal Investigator
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2011 – 2012
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
A Theoretical Study on the catalytic activity of gold nanoparticles
- Principal Investigator
  
  LYALIN Andrey
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Theoretical development of ab initio reaction dynamics approach and generalized program codePrincipal Investigator
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
希ガスマトリックス効果を考慮した凝縮系振動スペクトルシミュレーションの理論開発Principal Investigator
- Principal Investigator
  
  武次徹也
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Ab initio Excited-State Reaction Dynamics and Its Applications to PhotochemistryPrincipal Investigator
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Hokkaido University
Ab initio molecular dynamics simulation of dissociative recombination reaction of interstellar moleculesPrincipal Investigator
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Asymmetric synthesis on the basis of conformation-control through cation-π interaction
- Principal Investigator
  
  YAMADA Shinji
- Project Period (FY)
  2005 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Synthetic chemistry
- Research Institution
  Ochanomizu University
水分子クラスターにおけるトンネル効果の理論的研究Principal Investigator
- Principal Investigator
  
  武次徹也
- Project Period (FY)
  2002 – 2003
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
内挿法によるabinitioポテンシャル曲面の生成とダイナミックスへの応用Principal Investigator
- Principal Investigator
  
  武次徹也
- Project Period (FY)
  2000 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Ochanomizu University
多原子分子反応におけるトンネル経路モデルの開発Principal Investigator
- Principal Investigator
  
  武次徹也
- Project Period (FY)
  1998 – 1999
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Ochanomizu University
  The University of Tokyo
Development of ab initio molecular orbital program for large-scale molecular systems
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1998 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
固体表面での吸着反応に関する理論的研究
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Theoretical Study on the Photoreactions of Biological Compounds
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1997 – 1998
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
希土類錯体の電子状態や結合に関与するf-電子の役割りの理論的解明
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Pt表面でのNO吸着特性と直接分解反応に関する理論的研究
- Principal Investigator
  
  平尾公彦
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
多自由度トンネル反応の素過程と波束ダイナミックス
- Principal Investigator
  
  山下晃一
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
Time-dependent Approach in Theoretical Chemistry
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo

[Book] 新版すぐできる量子化学計算ビギナーズマニュアル2015
- Author(s)
  平尾公彦監修、武次徹也編著、橋本智裕、中尾嘉秀、八木清、前田理、小林正人、小野ゆり子
- Total Pages
  212
- Publisher
  講談社サイエンティフィク
- Data Source
  KAKENHI-PROJECT-26288001
[Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules, Hydrogen Bonding and Transfer in the Excited State( edited by K.-L.Han and G.-J.Zhao)2010
- Author(s)
  T.Taketsugu, D.Kina, A.Nakayama, T.Noro, M.S.Gordon
- Publisher
  Wiley(in press)
- Data Source
  KAKENHI-PROJECT-18066001
[Book] Hydrogen Bonding and Transfer in the Excited State2010
- Author(s)
  T.Taketsugu
- Total Pages
  907
- Publisher
  Wiley
- Data Source
  KAKENHI-PROJECT-21350002
[Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules in Hydrogen Bonding and Transfer in the Excited State2010
- Author(s)
  T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
- Publisher
  Wiley
- Data Source
  KAKENHI-PROJECT-21350002
[Book] すぐできる量子化学計算ビギナーズマニュアル2006
- Author(s)
  武次徹也
- Total Pages
  230
- Publisher
  講談社サイエンティフィク
- Data Source
  KAKENHI-PROJECT-18350001
[Book] すぐできる量子化学計算ビギナーズマニュアル2006
- Author(s)
  武次徹也
- Total Pages
  230
- Publisher
  講談社サイエンティフィク
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I2019
- Author(s)
  M. Kamiya and T. Taketsugu
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 40 Pages: 456-463
- DOI
  10.1002/jcc.25727
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047
[Journal Article] Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission2019
- Author(s)
  M. Ebina, Y. Kondo, T. Iwasa, T. Taketsugu
- Journal Title
  
  Inorg. Chem.
  
  Volume: 58 Pages: 4686-4698
- DOI
  10.1021/acs.inorgchem.9b00410
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K14428, KAKENHI-PUBLICLY-18H04496, KAKENHI-PROJECT-16KT0047
[Journal Article] Analyses of trajectory on-the-fly based on the global reaction route map2018
- Author(s)
  Takuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 20 Pages: 1364-1372
- DOI
  10.1039/c7cp06528k
- NAID
  120006549168
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047, KAKENHI-PROJECT-18J20856
[Journal Article] Quantum-to-Classical Transition of Proton Transfer in Potential-Induced Dioxygen Reduction2018
- Author(s)
  K. Sakaushi, A. Lyalin, T. Taketsugu, and K. Uosaki
- Journal Title
  
  Physical Review Letters
  
  Volume: 121 Pages: 236001-236001
- DOI
  10.1103/physrevlett.121.236001
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047, KAKENHI-PROJECT-15K05387, KAKENHI-PROJECT-17K14546
[Journal Article] Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix2018
- Author(s)
  Yuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, and Tetsuya Taketsugu
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 20 Pages: 3296-3302
- DOI
  10.1039/c7cp06713e
- NAID
  120006552866
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047, KAKENHI-PUBLICLY-16H00857, KAKENHI-PUBLICLY-16H00932, KAKENHI-PROJECT-17KT0093
[Journal Article] Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling2018
- Author(s)
  Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 14 Pages: 4263-4270
- DOI
  10.1021/acs.jctc.8b00176
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K18723, KAKENHI-PROJECT-18J20856, KAKENHI-PROJECT-16KT0047, KAKENHI-PROJECT-18H03671
[Journal Article] Theoretical study of initial reactions of amine (CH3)nNH(3-n) (n = 1, 2, 3) with ozone2018
- Author(s)
  Ayako Furuhama, Takashi Imamura, Satoshi Maeda, and Tetsuya Taketsugu
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 692 Pages: 111-116
- DOI
  10.1016/j.cplett.2017.12.008
- NAID
  120006769934
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047
[Journal Article] On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene2018
- Author(s)
  Takuro, Tsutsumi; Yu, Harabuchi; Rina, Yamamoto; Satoshi, Maeda; Tetsuya, Taketsugu;
- Journal Title
  
  Chem. Phys.
  
  Volume: 515 Pages: 564-571
- DOI
  10.1016/j.chemphys.2018.08.017
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18J20856, KAKENHI-PROJECT-16KT0047
[Journal Article] Solvent Effect on the Excited-State Double Proton Transfer Mechanism in 7-Azaindole Dimer: A TDDFT Study with Polarizable Continuum Model2017
- Author(s)
  Xue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 19 Pages: 23289-23301
- DOI
  10.1039/c7cp04942k
- NAID
  120006517685
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Journal Article] Multi-step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens2017
- Author(s)
  K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S.-N. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, and T. Ebata
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 7 Pages: 141-145
- DOI
  10.1021/acs.jpclett.6b01643
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16H04098, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15KT0065, KAKENHI-PROJECT-16KT0047
[Journal Article] Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon2017
- Author(s)
  Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, and Satoshi Maeda
- Journal Title
  
  Phys. Rev. B
  
  Volume: 95 Pages: 184110-184110
- DOI
  10.1103/physrevb.95.184110
- NAID
  120006337774
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047
[Journal Article] Isomerization in Gold Clusters upon O2 Adsorption2017
- Author(s)
  M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 121 Pages: 2661-2668
- DOI
  10.1021/acs.jpcc.6b09919
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047, KAKENHI-PROJECT-15K05387
[Journal Article] Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition2017
- Author(s)
  Yosuke Sumiya, Tetsuya Taketsugu, Satoshi Maeda
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 38 Pages: 101-109
- DOI
  10.1002/jcc.24526
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15J02125, KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-16KT0047
[Journal Article] Ab initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule2016
- Author(s)
  Takako Kudo, Tetsuya Taketsugu, and Mark S. Gordon
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 120 Pages: 8699-8715
- DOI
  10.1021/acs.jpca.6b07907
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] 分子の分かれ道－反応経路が分岐したとき分子はどちらの道を選ぶのか？2016
- Author(s)
  武次徹也、原渕祐、小野ゆり子、前田理
- Journal Title
  
  化学
  
  Volume: 71 Pages: 70-71
- Data Source
  KAKENHI-PROJECT-16KT0047
[Journal Article] Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics2016
- Author(s)
  Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, and Chantal Daniel
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 12 Pages: 2335-2345
- DOI
  10.1021/acs.jctc.6b00080
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] Ab initio molecular dynamics study on photoreaction of 1,1'-dimethylstilbene upon S0→S1 excitation2016
- Author(s)
  Yu HARABUCHI, Rina YAMAMOTO, Satoshi MAEDA, Satoshi TAKEUCHI, Tahei TAHARA, and Tetsuya TAKETSUGU
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 120 Pages: 8804-8812
- DOI
  10.1021/acs.jpca.6b07548
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25104005, KAKENHI-PROJECT-16H04102, KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-16KT0047
[Journal Article] Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2- Butadiene Molecules by High Harmonic Pulses2016
- Author(s)
  G. Wu, S. P. Neville, O. Schalk, T. Sekikawa, M. N. R. Ashfold, G. A. Worth, and A. Stolow
- Journal Title
  
  Journal of Physical Chemistry Letters
  
  Volume: 144 Pages: 2463-2468
- DOI
  10.1063/1.4938423
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702, KAKENHI-PROJECT-26600107
[Journal Article] Spin–Orbit Coupling Effects on Low-lying Electronic States of PtCN/PtNC and PdCN/PdNC2016
- Author(s)
  Y. Ono, Y. Kondo, M. Kobayashi, T. Taketsugu
- Journal Title
  
  Chemistry Letters
  
  Volume: 45 Issue: 4 Pages: 478-480
- DOI
  10.1246/cl.151210
- NAID
  130005143999
- ISSN
  0366-7022, 1348-0715
- Language
  English
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011, KAKENHI-PROJECT-26288001
[Journal Article] Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulse2016
- Author(s)
  R. Iikubo, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
- Journal Title
  
  Faraday Discuss.
  
  Volume: 194 Pages: 147-160
- DOI
  10.1039/c6fd00063k
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-15H03702, KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-16K13854
[Journal Article] Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses2015
- Author(s)
  R. Iikubo, T. Fujiwara, T. Sekikawa, Y. Harabuchi, S. Sato, T. Taketsugu, and Y. Kayanuma
- Journal Title
  
  J. Phys. Chem. Lett.
  
  Volume: 6 Pages: 2463-2468
- DOI
  10.1021/acs.jpclett.5b00943
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25400330, KAKENHI-PROJECT-26288001
[Journal Article] Intrinsic reaction coordinate: calculation, bifurcation, and automated search2015
- Author(s)
  S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, and K. Morokuma
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 115 Pages: 258-269
- DOI
  10.1002/qua.24757
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-12J40130, KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields2015
- Author(s)
  Y. Harabuchi, T. Taketsugu, and S. Maeda
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Pages: 22561-22565
- DOI
  10.1039/c5cp02103k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] HXeI and HXeH in Ar, Kr, and Xe matrices: Experiment and simulation2015
- Author(s)
  C. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 142 Pages: 054305-054305
- DOI
  10.1063/1.4906875
- NAID
  120005593432
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-15K06563, KAKENHI-PUBLICLY-26110501
[Journal Article] Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies2015
- Author(s)
  Ryohei Uematsu, Eiji Yamamoto, Satoshi Maeda, Hajime Ito, Tetsuya Taketsugu
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Pages: 4090-4099
- DOI
  10.1021/ja507675f
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-14J02447, KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry2015
- Author(s)
  Satoshi Maeda, Tetsuya Taketsugu, Koichi Ohno, and Keiji Morokuma
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Pages: 3433-3445
- DOI
  10.1021/ja512394y
- NAID
  120005606029
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au52015
- Author(s)
  Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 143
- DOI
  10.1063/1.4923163
- NAID
  120005649131
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] 単一次数高調波光源による気相分子の時間分解光電子分光2015
- Author(s)
  関川太郎，飯窪亮，原渕祐，佐藤壮太，武次徹也，萱沼洋輔
- Journal Title
  
  レーザー研究
  
  Volume: 43 Pages: 833-837
- NAID
  130007957178
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H03702
[Journal Article] Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation2015
- Author(s)
  K. Niimi, T. Taketsugu, and A. Nakayama
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 17 Pages: 7872-7880
- DOI
  10.1039/c5cp00568j
- NAID
  120005703689
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-15K06563, KAKENHI-PUBLICLY-26110501
[Journal Article] Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces2014
- Author(s)
  Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma, Koichi Ohno
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 87 Issue: 12 Pages: 1315-1334
- DOI
  10.1246/bcsj.20140189
- NAID
  130004684802
- ISSN
  0009-2673, 1348-0634
- Language
  English
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold2014
- Author(s)
  Min Gao, Andrey Lyalin, Satoshi Maeda, and Tetsuya Taketsugu
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 10 Pages: 1623-1630
- DOI
  10.1021/ct500068b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction - theoretical suggestion and experimental proof2014
- Author(s)
  K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 136 Pages: 6542-6545
- DOI
  10.1021/ja500393g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region2014
- Author(s)
  Satoshi Maeda, Yu Harabuchi, Tetsuya Taketsugu, and Keiji Morokuma
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 118 Pages: 12050-12058
- DOI
  10.1021/jp507698m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Dynamics simulations with spin-flip time dependent density functional theory: photoisomerization and photocyclization mechanisms of Cis-Stilbene in pipi* States2014
- Author(s)
  Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 118 Pages: 11987-11998
- DOI
  10.1021/jp5072428
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] Vibrational shifts of HXeCl in matrix environments2014
- Author(s)
  Keisuke Niimi, Akira Nakayama, Yuriko Ono, Tetsuya Taketsugu
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 118 Pages: 380-387
- DOI
  10.1021/jp411298p
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-12J40130, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-26288001
[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] Quantum chemical investigations on the nonradiative deactivation pathways of cytosine derivatives2014
- Author(s)
  Akira Nakayama, Shohei Yamazaki, Tetsuya Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 118 Pages: 9429-9437
- DOI
  10.1021/jp506740r
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25888003, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-26288001
[Journal Article] Direct Pathway for Water–Gas Shift Reaction in Gas Phase2014
- Author(s)
  Y. Harabuchi, S. Maeda, T. Taketsugu, K. Ohno
- Journal Title
  
  Chemistry Letters
  
  Volume: 43 Issue: 2 Pages: 193-195
- DOI
  10.1246/cl.130940
- NAID
  130004867980
- ISSN
  0366-7022, 1348-0715
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01535, KAKENHI-PROJECT-23685004, KAKENHI-PROJECT-26288001
[Journal Article] Ultrafast Relaxation Dynamics in trans-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses2014
- Author(s)
  A. Makida, H. Igarashi, T. Fujiwara, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
- Journal Title
  
  Journal of Physical Chemistry Letters
  
  Volume: 5 Pages: 1760-1765
- DOI
  10.1021/jz5003567
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-26600107
[Journal Article] Ab Initio Studies on the Photophysics of Uric Acid and its Monohydrates: Role of the Water Molecule2014
- Author(s)
  S. Yamazaki, S. Urashima, H. Saigusa, T. Taketsugu
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 118 Pages: 1132-1141
- DOI
  10.1021/jp411880z
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-11J09470, KAKENHI-PROJECT-25410023, KAKENHI-PROJECT-25888003, KAKENHI-PROJECT-26288001
[Journal Article] A multireference perturbation study of the NN stretching frequency of trans-azobenzene in n * excitation and an implication for the photoisomerization mechanism2013
- Author(s)
  Y. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 138 Pages: 64305-64305
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Oxygen activation and dissociation on h-BN supported Au atoms2013
- Author(s)
  M. Gao, A. Lyalin, and T. Taketsugu
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 113 Pages: 443-452
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Theoretical predictions for hexagonal BN based nanomaterials as electrocatalysts for the oxygen reduction reaction2013
- Author(s)
  A. Lyalin, A. Nakayama, K. Uosaki, and T.Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 15 Pages: 2809-2820
- NAID
  120005356859
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction2013
- Author(s)
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 15 Pages: 2809-2820
- NAID
  120005356859
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] COoxidation on h-BN supported Au atom2013
- Author(s)
  M. Gao, A. Lyalin, and T. Taketsugu
- Journal Title
  
  J.Chem. Phys
  
  Volume: 138 Pages: 34701-34701
- NAID
  120005228221
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Nonradiative deactivation mechanism of Uracil, Thymine, and 5-Fluorouracil : A comparative ab initio study2012
- Author(s)
  S. Yamazaki and T. Taketsugu
- Journal Title
  
  J.Phys. Chem.A
  
  Volume: 116 Pages: 491-503
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Catalytic activity of Au and Auon h-BN surface: adsorption and activation of O_22012
- Author(s)
  M. Gao, A. Lyalin, and T. Taketsugu
- Journal Title
  
  J.Phys. Chem. C
  
  Volume: 116 Pages: 9054-9062
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics approach to tunneling splliting in polyatomic molecules2012
- Author(s)
  Y. Ootani and T. Taketsugu
- Journal Title
  
  J. Comp.Chem.
  
  Volume: 33 Pages: 60-65
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio prediction of vibrational states of the HeCuF helium-containing complex2012
- Author(s)
  T. Tanaka, T. Takayanagi, T. Taketsugu, and Y. Ono
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 539-540 Pages: 15-18
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Trifurcation of the Reaction Pathway2012
- Author(s)
  Y. Harabuchi, A. Nakayama, and T. Taketsugu
- Journal Title
  
  Comp. Theo. Chem.
  
  Volume: 1000 Pages: 70-74
- NAID
  120005133363
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Role ofthe support effects on the catalytic activity ofgold clusters2011
- Author(s)
  M. Gao, A. Lyalin, and T. Taketsugu
- Journal Title
  
  a density functional theory study, Catalysts
  
  Volume: 1 Pages: 18-39
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115 Pages: 8808-8815
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer2011
- Author(s)
  X.-f. Yu, S. Yamazaki, and T. Taketsugu
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 7 Pages: 305-315
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115 Pages: 8808-8815
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Ab Initio Molecular Dynamics Study of the H2 Formation Inside POSS Compounds2011
- Author(s)
  T. Kudo, T. Taketsugu and M. S. Gordon
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115 Pages: 2679-2691
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] A Significant Role of the Totally-Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway2011
- Author(s)
  Y. Harabuchi and T. Taketsugu
- Journal Title
  
  Theo. Chem. Acc.
  
  Volume: 130 Pages: 305-315
- NAID
  120004710967
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] A computational investigation of H adsorption and dissociation on Au nanoparticles supported on TiO_22 surface2011
- Author(s)
  A. Lyalin and T. Taketsugu
- Journal Title
  
  Faraday Discussions
  
  Volume: 152 Pages: 185-201
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Reactant promoted oxygen dissociation on gold clusters2010
- Author(s)
  A. Lyalin and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. Lett
  
  Volume: 1 Pages: 1752-1757
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Adsorption of ethylene on neutral, anionic and cationic gold clusters2010
- Author(s)
  A. Lyalin and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 114 Pages: 2484-2493
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550001
[Journal Article] Theoretical study of Ar-MCO(M=Pd,Pt)2010
- Author(s)
  Yuriko Taketsugu
- Journal Title
  
  Chem.Phys.Lett. 484
  
  Pages: 139-143
- NAID
  120001788345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Theoretical study of Ar-MCO (M=Pd, Pt)2010
- Author(s)
  Y.Taketsugu
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 484 Pages: 139-143
- NAID
  120001788345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-π state2009
- Author(s)
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 131 Pages: 194306-194306
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio prediction of noble-gas complexes2009
- Author(s)
  武次ゆり子
- Journal Title
  
  Computing Letters (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  A. Nakayama, T. Taketsugu, and M. Shiga
- Journal Title
  
  Chem. Lett.
  
  Volume: 38 Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  D. Kina, P. Arora, A. Nakayama, T. Noro, M.S. Gordon, and T. Taketsugu
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 109 Pages: 2308-2318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-π* state2009
- Author(s)
  Y.Ootani, K.Satoh, A.Nakayama, T.Noro, T.Taketsugu
- Journal Title
  
  J. Chem. Phys. 131
  
  Pages: 194306-194306
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  D.Kina, P.Arora, A.Nakayama, T.Noro, M.S.Gordon, T.Taketsugu
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 2308-2318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A. Nakayama, N. Seki, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 130 Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama, N.Seki, T.Taketsugu
- Journal Title
  
  J. Chem. Phys. 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM molecular dynamics study on the excited state proton transfer of 7-azaindole in water solution2008
- Author(s)
  D.Kina, A.Nakayama, T.Noro, T.Taketsugu, M.S Gordon
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 9675-9683
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM molecular dynamics study on the excited state proton transfer of 7-azaindole in water solution2008
- Author(s)
  D. Kina, A. Nakayama, T. Noro, T. Taketsugu, and M. S Gordon
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 9675-9683
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] An ab initio molecular dynamics study on the dissociative recombination reaction of HD_2O^++e^-2008
- Author(s)
  M. Kayanuma, T. Taketsugu, and K. Ishii
- Journal Title
  
  Theor. Chem. Accounts 120
  
  Pages: 191-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization2008
- Author(s)
  S.Takeuchi, S.Ruhman, T.Tsuneda, M.Chiba, T.Taketsugu, T.Tahara
- Journal Title
  
  Science 322
  
  Pages: 1073-1077
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] An ab initio molecular dynamics study on the dissociative recombination reaction of HD_2O^++e^-2008
- Author(s)
  M. Kayanuma, T. Taketsugu, and K. Ishii
- Journal Title
  
  Theor. Chem. Accounts 120
  
  Pages: 191-198
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Identification of the matrix shift : A fingerprint for neutral neon complex2008
- Author(s)
  武次ゆり子
- Journal Title
  
  The Journal of Physical Chemistry A 112
  
  Pages: 1018-1023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization2008
- Author(s)
  S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and T. Tahara
- Journal Title
  
  Science 322
  
  Pages: 1073-1077
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e-2008
- Author(s)
  M.Kayanuma, T.Taketsugu, K.Ishii
- Journal Title
  
  Theor. Chem. Accounts 120
  
  Pages: 191-198
- NAID
  120000946906
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio study of KN2007
- Author(s)
  K. Ishii, T. Taketsugu, and K.Yamashita
- Journal Title
  
  J.Chem. Phys. 127
  
  Pages: 194307-194307
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Ab initio prediction of the spectroscopic constants of NaN : Another potential candidate for a new Na-bearing interstellar molecule2006
- Author(s)
  K. Ishii, T. Taketsugu, and K. Yamashita
- Journal Title
  
  Chem. Phys. Lett. 427
  
  Pages: 1-4
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : two-dimensional and two-state quantum wave packet dynamics study on the branching ratio of the dissociative recombination reaction HCNH^++e^-→HNC/HCN+H2006
- Author(s)
  K. Ishii, A. Tajima, T. Taketsugu, and K. Yamashita
- Journal Title
  
  Astrophys. J. 636
  
  Pages: 927-931
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Theoretical prediction of noble gas compounds : Ng-Pd-Ng and Ng-Pt-Ng2006
- Author(s)
  Y.Taketsugu
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Theoretical prediction of noble gas compounds : Ng-Pd-Ng and Ng-Pt-Ng2006
- Author(s)
  Y.Taketsugu
- Journal Title
  
  J. Chem. Phys. 125
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio surface hopping simulation on dissociative recombination of H_3O^+2006
- Author(s)
  M. Kayanuma, T. Taketsugu, and K. Ishii
- Journal Title
  
  Chem. Phys. Lett. 418
  
  Pages: 511-518
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Reduced-dimensionality and direct trajectory calculations for the C(^3P_J)+NH2(^2B_2)reaction2006
- Author(s)
  T. Takayanagi and T. Taketsugu
- Journal Title
  
  Chem. Phys. Lett. 417
  
  Pages: 143-148
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350001
[Journal Article] Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine
- Author(s)
  T. Matsumoto, H.-C. Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer
- Author(s)
  X.-f. Yu, S. Yamazaki, and T. Taketsugu
- Journal Title
  
  J. Comp. Chem.
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S1 State of Cis-Stilbene
- Author(s)
  T. Nakamura, S. Takeuchi, T. Taketsugu, and T. Tahara
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations
- Author(s)
  A. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: (in press)
- NAID
  120005462410
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations
- Author(s)
  S. Yamazaki and T. Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: (in press)
- NAID
  120005323590
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 量子化学研究の最新の展開：振動状態理論・反応経路網・ダイナミクス2018
- Author(s)
  武次徹也
- Organizer
  2017 年度「物質階層原理研究」研究報告会
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Reaction Path Concept in Quantum Chemistry and Dynamics Effects2018
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Geometry of Chemical Reaction Dynamics in Gas and Condensed Phases, TSRC workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Dynamic Reaction Routes beyond the IRC network2018
- Author(s)
  Tetsuya Taketsugu
- Organizer
  7th JCS (Japan-Czech-Slovak) SYMPOSIUM (Quantum chemistry, from methodology to applications in organic, inorganic, biochemistry and material sciences)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] 反応経路ネットワークを超えた動的反応描像構築にむけて2018
- Author(s)
  武次徹也
- Organizer
  公益社団法人新化学技術推進協会　先端化学・材料技術部会コンピュータケミストリ分科会講演会
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] 第一原理計算に基づく電子励起状態反応素過程とダイナミクスの解明2018
- Author(s)
  武次徹也
- Organizer
  日本化学会第99春季年会
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Theoretically inspired new catalyst: boron nitride with gold2018
- Author(s)
  Tetsuya Taketsugu
- Organizer
  2018 Mesilla Chemistry Workshop on Interplay between Theory and Experiment in Nanocatalysis
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Ab initio MD analysis based on a reaction path network2018
- Author(s)
  Tetsuya Taketsugu
- Organizer
  INTERNATIONAL CONGRESS ON PURE & APPLIED CHEMISTRY Langkawi (ICPAC Langkawi) 2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Theoretical study of reactivity of gold clusters: Structural effects and support effects2018
- Author(s)
  Tetsuya Taketsugu
- Organizer
  APS March Meeting "Nano and sub-nano clusters as the smallest and highly-tunable interfaces"
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] 置換基効果を利用した共役ジエン系の励起緩和経路の制御2017
- Author(s)
  天宅建晴,荒木孝太郎,跡部龍之介,佐藤壮太,原渕祐,武次徹也,関川太郎
- Organizer
  応用物理学会春季学術講演会
- Place of Presentation
  パシフィコ横浜(神奈川県・横浜市)
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Theoretical approach to reaction-path bifurcation2017
- Author(s)
  Tetsuya Taketsugu
- Organizer
  INTERNATIONAL SYMPOSIUM ON PURE & APPLIED CHEMISTRY (ISPAC) 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Relaxation dynamics in conjugated diene systems studied by femtosecond time-resolved mass spectrometry2017
- Author(s)
  跡部龍之介,天宅建晴,関川太郎,佐藤壮太,原渕祐,武次徹也,赤木浩,板倉隆二
- Organizer
  光・量子ビーム科学合同シンポジウム2017
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Controlling the Relaxation Pathways by Substituent Effects in Conjugated Dienes2017
- Author(s)
  T. Tentaku, R. Atobe, K. Araki, S. Satoh, Y. Harabuchi, T. Taketsugu, and T. Sekikawa
- Organizer
  CLEO/Europe-EQEC
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Ab initio MD study of branching reactions in the excited-state potential energy surface2017
- Author(s)
  Tetsuya Taketsugu
- Organizer
  GAMESS7557SSEMAG Palindromic birthday theory symposium
- Place of Presentation
  カウアイ（アメリカ合衆国）
- Year and Date
  2017-01-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Ab initio MD study of branching reactions in the excited-state potential energy surface2017
- Author(s)
  Tetsuya Taketsugu
- Organizer
  GAMESS7557SSEMAG Palindromic birthday theory symposium
- Place of Presentation
  カウアイ（アメリカ合衆国）
- Year and Date
  2017-01-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Computational approach to design of non-platinum catalyst for oxygen reduction reaction: boron nitride with gold2017
- Author(s)
  Tetsuya Taketsugu
- Organizer
  The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Tailoring Relaxation Pathways in Conjugated Dienes Studied by Time-Resolved Photoelectron Spectroscopy2017
- Author(s)
  T. Tentaku, S. Satoh, Y. Harabuchi, T. Taketsugu, T. Sekikawa,
- Organizer
  The 13th Femtochemistry Conference
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Theoretical study of substituent effects on excited-state dynamics of stilbene2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  2nd Japan-Thai workshop on Theoretical and Computational Chemistry 2016
- Place of Presentation
  横浜市大（神奈川県・横浜市）
- Year and Date
  2016-09-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Ab initio study of photo-isomerization reaction dynamics2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  International Symposium on Pure & Applied Chemistry (ISPAC) 2016
- Place of Presentation
  クチン（マレーシア）
- Year and Date
  2016-08-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Bond Selective Probe by Time-Resolved Photoelectron Spectroscopy: Ring-Opening Dynamics of 1,3-Cyclohexadiene2016
- Author(s)
  R. Iikubo, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
- Organizer
  20th International Conference on Ultrafast Phenomena
- Place of Presentation
  Santa Fe (USA)
- Year and Date
  2016-07-17
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] 反応経路分岐の理論化学2016
- Author(s)
  武次徹也
- Organizer
  2016年有機反応機構研究会
- Place of Presentation
  長崎県工業技術センター（長崎県・大村市）
- Year and Date
  2016-09-05
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 高次高調波を用いた時間分解光電子分光による共役系ジエンの置換基効果2016
- Author(s)
  天宅建晴,跡部龍之介,荒木孝太郎,関川太郎,佐藤壮太,原渕祐,武次徹也,赤木浩,板倉隆二
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県・神戸市）
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Ab Initio Approach to Photoreaction Dynamics2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Thai-Japan Symposium in Chemistry
- Place of Presentation
  チェンマイ（タイ）
- Year and Date
  2016-11-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Theoretical study of substituent effects on excited-state dynamics of stilbene2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  2nd Japan-Thai workshop on Theoretical and Computational Chemistry 2016
- Place of Presentation
  横浜市大（神奈川県・横浜市）
- Year and Date
  2016-09-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] 反応経路分岐の理論化学2016
- Author(s)
  武次徹也
- Organizer
  2016年有機反応機構研究会
- Place of Presentation
  長崎県工業技術センター（長崎県・大村市）
- Year and Date
  2016-09-05
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Ab Initio Approach to Photoreaction Dynamics2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Thai-Japan Symposium in Chemistry
- Place of Presentation
  チェンマイ（タイ）
- Year and Date
  2016-11-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 1,4- シクロヘキサジエンにおける水素原子の脱離ダイナミクス2016
- Author(s)
  荒木孝太郎，天宅建晴，跡部龍之介，関川太郎，原渕祐，佐藤壮太，武次徹也
- Organizer
  応用物理学会春季学術講演会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2016-03-21
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Bond Selective Probe by Time-Resolved Photoelectron Spectroscopy: Ring-Opening Dynamics of 1,3-Cyclohexadiene2016
- Author(s)
  R. Iikubo, T. Sekikawa, Y. Harabuchi, and T. Taketsugu
- Organizer
  Conference on Lasers and Electro-Optics
- Place of Presentation
  San Jose (USA)
- Year and Date
  2016-06-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulses2016
- Author(s)
  Ryo Iikubo, Taro Sekikawa, Yu Harabuchi and Tetsuya Taketsugu
- Organizer
  Ultrafast Imaging of Photochemical Dynamics Faraday Discussion
- Place of Presentation
  Edinburgh (UK)
- Year and Date
  2016-08-31
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] On-the-fly dynamics study on the photoisomerization mechanism of stilbene and its derivative2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学福井謙一記念研究センター（京都府・京都市）
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] フェムト秒時間分解質量分析による共役ジエンの光励起緩和ダイナミクスの観測2016
- Author(s)
  跡部龍之介,天宅建晴,関川太郎,佐藤壮太,原渕祐,武次徹也,赤木浩,板倉隆二
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県・神戸市）
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] On-the-fly dynamics study on the photoisomerization mechanism of stilbene and its derivative2016
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学福井謙一記念研究センター（京都府・京都市）
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0047
[Presentation] Ab initio excited-state molecular dynamics approach to photoreactions2015
- Author(s)
  T. Taketsugu
- Organizer
  The 6th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  Bratislava (Slovakia)
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Theoretical study on excited-state elementary processes: potential energy surfaces and on-the-fly dynamics2015
- Author(s)
  T. Taketsugu
- Organizer
  Seminar at the Chemistry Department, Universite de Strasbourg
- Place of Presentation
  Strasbourg (France)
- Year and Date
  2015-06-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 光励起反応のポテンシャル曲面とダイナミクス2015
- Author(s)
  武次徹也
- Organizer
  スーパーコンピュータワークショップFY2015「複雑な研究対象へ挑戦する計算分子科学」
- Place of Presentation
  分子科学研究所（愛知県・東岡崎）
- Year and Date
  2015-09-07
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Photodissociation of 1,2-Butadiene Studied by Time-Resolved Molecular Orbital Spectroscopy Using Single-Order High Harmonic Pulses2015
- Author(s)
  R. Iikubo, T. Fujiwara, ∙T. Sekikawa, Y. Harabuchi, T. Taketsugu, and Y. Kayanuma
- Organizer
  Conference on Lasers and Electro-Optics Europe & European Quantum Electronics
- Place of Presentation
  Munich(Germany)
- Year and Date
  2015-06-21
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Bifurcation of reaction pathway: global reaction route mapping and excited-state ab initio MD2015
- Author(s)
  T. Taketsugu
- Organizer
  Telluride Science Research Center (TSRC) workshop, "Geometry of Chemical Reaction Dynamics in Gas and Condensed Phases"
- Place of Presentation
  Colorado (USA)
- Year and Date
  2015-07-27
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Theoretical exploration of photo-isomerization dynamics2015
- Author(s)
  T. Taketsugu
- Organizer
  2015 SNU-HU Chemistry Symposium on "Electrons in Chemistry"
- Place of Presentation
  Seoul (South Korea)
- Year and Date
  2015-11-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 元素戦略に基づく触媒設計における理論計算の役割2015
- Author(s)
  武次徹也
- Organizer
  TCCI第4回産学連携シンポジウム
- Place of Presentation
  東京
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 時間分解光電子分光による1,2-ブタジエンの光化学反応ダイナミクスの研究2015
- Author(s)
  飯窪亮, 藤原丈久, 関川太郎, 原渕祐, 佐藤壮太, 武次徹也, 萱沼洋輔
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス（東京都目黒区）
- Year and Date
  2015-09-19
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Photodissociation of 1,2-Butadiene Studied by Time-Resolved Molecular Orbital Spectroscopy Using Single-Order High Harmonic Pulses2015
- Author(s)
  R. Iikubo, T. Fujiwara, T. Sekikawa, Y. Harabuchi, T. Taketsugu, and Y. Kayanuma,
- Organizer
  4th Advanced Lasers and Photon Sources Conference ALPS’15
- Place of Presentation
  Pacifico Yokohama(Yokohama, Kanagawa)
- Year and Date
  2015-04-23
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] Ring-opening dynamics of 1,3-cyclohexadiene studied by time-resolved molecular orbital spectroscopy2015
- Author(s)
  T. Sekikawa, R. Iikubo, Y. Harabuchi, and T. Taketsugu
- Organizer
  The Hamburg Conference on Femtochemistry
- Place of Presentation
  DESY, Hamburg (Germany)
- Year and Date
  2015-07-15
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03702
[Presentation] 大規模理論計算先導による革新的触媒開発への挑戦2014
- Author(s)
  武次徹也
- Organizer
  第2回TCCIインフォーマルミーティング
- Place of Presentation
  名古屋
- Year and Date
  2014-09-27
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] グローバル反応経路地図に対する反応速度解析：1,3-ブタジエンの単分子解離反応への応用2014
- Author(s)
  住谷陽輔、前田理、武次徹也
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] エネルギー・環境問題に資する大規模理論計算先導型革新的触媒開発2014
- Author(s)
  武次徹也、前田理、小林正人、長谷川淳也、中山哲、中谷直輝、中井浩巳
- Organizer
  ポスト京に向けたTCCI インフォーマル研究会‐社会的な貢献を考えた計算分子科学の研究課題；５年後を見据えて‐
- Place of Presentation
  名古屋
- Year and Date
  2014-05-21
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 単成分人工力誘起反応法：反応経路網構築、ポテンシャル交差内最小エネルギー構造探索、および、クラスター構造探索への応用2014
- Author(s)
  前田理、原渕祐、高木牧人、小野ゆり子、武次徹也、諸熊奎治
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 反応経路分岐現象への新しいアプローチ2014
- Author(s)
  武次徹也
- 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」～未知の化学を切り拓く～
- Place of Presentation
  東京
- Year and Date
  2014-11-30
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Spin-Flip TDDFT/MD法を用いたシススチルベン光異性化ダイナミクスの解明2014
- Author(s)
  原渕祐、Kristopher Keipert, Federico Zahariev, 武次徹也、Mark S. Gordon
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Aun-mAgmクラスター(n = 7-9)を触媒としたH-H結合活性化：GRRM法を用いた理論予測2014
- Author(s)
  高木牧人、前田理、武次徹也
- Organizer
  北海道支部夏季研究発表会
- Place of Presentation
  苫小牧
- Year and Date
  2014-07-12
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 理論が提案し実験が実現する新しい酸素還元触媒の開発2014
- Author(s)
  武次徹也
- Organizer
  第二回元素戦略に基づいた触媒設計シンポジウム
- Place of Presentation
  秋葉原
- Year and Date
  2014-11-28
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 励起状態QM/MM-MDシミュレーションによるクマリン120蛍光スペクトル溶媒依存性の解析2014
- Author(s)
  佐藤貴暁、岡井昌幸、原渕祐、中山哲、武次徹也
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 金クラスターの反応経路グローバル地図と経路分岐を考慮したネットワーク2014
- Author(s)
  武次徹也、原渕祐、小野ゆり子、前田理
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Recent advances in computational chemistry: from excited state dynamics to gold nanocatalysts2013
- Author(s)
  T. Taketsugu
- Organizer
  CMS seminar / NIMS連携セミナー
- Place of Presentation
  NIMS
- Year and Date
  2013-01-30
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical Study on Photo-Isomerization Pathways of Azobenzene: AIMD Simulations and Excited-State Potential Energy Surfaces2013
- Author(s)
  T. Taketsugu
- Organizer
  CRC International Symposium in Strasbourg: Chemical Theory for Complex Systems
- Place of Presentation
  University of Strasbourg (France)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] PtCO,PdCO分子のマトリックス振動分光における特異的希ガス効果の理論的解明2012
- Author(s)
  小野ゆり子、中山哲、高柳敏幸、武次徹也
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学安田講堂
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Catalytic Activity of Graphene and h-BN Based Nanomaterials for Oxygen Reduction Reaction2012
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  The 6th General Meeting of ACCMS-VO
- Place of Presentation
  Tohoku University
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-((H2O)3 cluster2012
- Author(s)
  X.-f. Yu, S. Yamazaki, and T. Taketsugu
- Organizer
  243rd ACS National Meeting
- Place of Presentation
  San Diego, USA
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Excited-state QM/MM-MD simulations of small organic molecules in the solution phase2012
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  17th Malaysian Chemical Congress (17MCC)
- Place of Presentation
  Putra World Trade Centre (Malaysia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] トランスアゾベンゼンの励起振動分光と異性化機構に関する理論的研究2012
- Author(s)
  原渕祐、石井萌、佐藤公則、野呂武司、武次徹也
- Organizer
  日本化学会春季年会
- Place of Presentation
  日吉、慶応大学
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] マトリックス中における希ガス複合体の振動スペクトルシミュレーション2012
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第15回理論化学討論会
- Place of Presentation
  仙台市福祉プラザ
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical study of excited-state dynamics and tunneling splitting of polyatomic molecules2012
- Author(s)
  T. Taketsugu
- Organizer
  Cambodian Malaysian Chemical Conference (CMCC)
- Place of Presentation
  Angkor Century Resort&Spa(Cambodia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Role of the active and inert supports in enhanced catalytic activity of gold clusters2012
- Author(s)
  A. Lyalin, M. Gao, T. Taketsugu
- Organizer
  DInternational Conference Dynamics of Systems on the Nanoscale" (DYSON 2012)
- Place of Presentation
  Saint Petersburg State Polytechnic University (Russia).
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Role of the active and inert supports in enhanced catalytic activity of gold clusters,2012
- Author(s)
  A. Lyalin, M. Gao, and T. Taketsugu
- Organizer
  International Conference "Dynamics of Systems on the Nanoscale(DYSON 2012)
- Place of Presentation
  Saint Petersburg State PolytechnicUniversity (Russia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 化学反応の量子化学：反応経路の幾何学とダイナミクス2012
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア2012
- Place of Presentation
  東京大学（本郷）
- Invited
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  K. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu
- Organizer
  The 5th GCOE International Symposium
- Place of Presentation
  Hokkaido University
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 化学反応の量子化学:反応経路の幾何学とダイナミクス2012
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア
- Place of Presentation
  東京大学理学部化学本館
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 第一原理ダイナミクスの新展開:非断熱遷移からトンネル分裂まで2012
- Author(s)
  武次徹也
- Organizer
  東京大学応用化学談話会
- Place of Presentation
  本郷、東京大学
- Year and Date
  2012-03-03
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases2012
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  Cambodian Malaysian Chemical Conference (CMCC)
- Place of Presentation
  Angkor Century Resort & Spa (Cambodia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] A computational investigation of the unusual catalytic activity of h-BN based nanomaterials for oxygen reduction reaction2012
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  The 10th Hokudai Simulation Salon (HSS) Workshop
- Place of Presentation
  Hokkaido University
- Year and Date
  2012-02-17
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 第一原理ダイナミクスの新展開:非断熱遷移からトンネル分裂まで2012
- Author(s)
  武次徹也
- Organizer
  東京大学応用化学談話会
- Place of Presentation
  東京大学(文京区)(招待講演)
- Year and Date
  2012-03-03
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Role of the support effects on the catalytic activity of gold clusters2012
- Author(s)
  A. Lyalin, M. Gao, and T. Taketsugu
- Organizer
  The Cluster-Surface Interactions (CSI) Workshop
- Place of Presentation
  University of Lyon (France)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 第一原理ダイナミクスの新展開：非断熱遷移からトンネル分裂まで2012
- Author(s)
  武次徹也
- Organizer
  東京大学応用化学談話会(招待講演)
- Place of Presentation
  東京大学（文京区）
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Role of the support effects on the catalytic activity of gold clusters2012
- Author(s)
  A. Lyalin, M. Gao, T. Taketsugu
- Organizer
  The Cluster-Surface Interactions (CSI) Workshop
- Place of Presentation
  University of Lyon (France)
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Ab initio molecular dynamics approach to photo-excited reactions and tunneling reactions2012
- Author(s)
  T. Taketsugu
- Organizer
  17th Malaysian Chemical Congress (17MCC)
- Place of Presentation
  Putra World Trade Centre (Malaysia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 希ガスマトリックス中における振動スペクトルシュミレーション:XeBeOへの適用2011
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 実在系への展開を目指した第一原理反応ダイナミクス2011
- Author(s)
  武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌、札幌コンベンションセンター
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Catalytic Activity of Gold Particles Supported on h-BN Surface2011
- Author(s)
  M. Gao, A. Lyalin, T. Taketsugu
- Organizer
  The 6th InternationalConference GOLD 2012
- Place of Presentation
  Tokyo Metropolitan University.
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 希ガスマトリックス振動分光シミュレーション手法の開発:Xe-BeOへの適用2011
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 非断熱効果とトンネル効果を実装したab initioダイナミクスの展開2011
- Author(s)
  武次徹也
- Organizer
  スーパーコンピュータワークショップ2011「分子科学プログラムライブラリの充実にむけて」
- Place of Presentation
  岡崎、岡崎カンファレンスセンター
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  the 14th Asian Chemical Congress (14ACC)
- Place of Presentation
  Queen Sirikit National Convention Center (Thailand)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach2011
- Author(s)
  T. Taketsugu
- Organizer
  STCP-VII
- Place of Presentation
  Waseda
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 実在系への展開を目指した第一原理反応ダイナミクス2011
- Author(s)
  武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター(北海道)(招待講演)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Extension of Ab initioMolecular Dynamics Approach to Excited-StateReactions and Tunneling Reactions2011
- Author(s)
  T. Taketsugu
- Organizer
  4th JCS symposium on Theoretical Chemistry
- Place of Presentation
  Liblice Castle (Czech)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical study of multi-branching reactions accompanying the valley-ridge inflection point2011
- Author(s)
  Y. Harabuchi and T. Taketsugu
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Theoretical study of bifurcating reactions accompanying the totally-symmetric valley-ridge inflection point2011
- Author(s)
  Y. Harabuchi and T. Taketsugu
- Organizer
  ISTCP-VII
- Place of Presentation
  Waseda
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions2011
- Author(s)
  T. Taketsugu
- Organizer
  4th JCS symposium on Theoretical Chemistry(招待講演)
- Place of Presentation
  Liblice Castle（チェコ）
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 実在系への展開を目指した第一原理反応ダイナミクス2011
- Author(s)
  武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical Investigation of the Oxygen Reduction Reaction on h-BN Monolayer2011
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  The 5th Annual Meeting of Japan Society for Molecular Science
- Place of Presentation
  Sapporo Convention Center
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  the 14th Asian Chemical Congress (14ACC)
- Place of Presentation
  Bangkok, Thailand
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 実在系への展開を目指した第一原理反応ダイナミクス2011
- Author(s)
  武次徹也
- Organizer
  第５回分子科学討論会(招待講演)
- Place of Presentation
  札幌コンベンションセンター（北海道）
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach2011
- Author(s)
  T. Taketsugu
- Organizer
  ISTCP-VII(招待講演)
- Place of Presentation
  早稲田大学（新宿区）
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting2011
- Author(s)
  T. Taketsugu
- Organizer
  The 7th Nanjing Univ. -Hokkaido Univ.- NIMS/MANA Joint Symposium on Frontiers of Chemistry(招待講演)
- Place of Presentation
  蘇州大学（中国）
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Organizer
  MATRIX2011
- Place of Presentation
  Vancouver, Canada
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach2011
- Author(s)
  T. Taketsugu
- Organizer
  ISTCP-VII
- Place of Presentation
  Waseda University
- Year and Date
  2011-09-28
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 貴金属フリー酸素還元触媒への量子化学的アプローチ2011
- Author(s)
  武次徹也
- Organizer
  次世代スーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発ナノ統合拠点物性科学WG・分子科学WG合同研究会燃料電池No.5
- Place of Presentation
  兵庫県立大学ポートアイランドキャンパス計算科学センタービル
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting2011
- Author(s)
  T. Taketsugu
- Organizer
  The 7th Nanjing Univ. -Suzhou Univ.-Hokkaido Univ.-NIMS/MANA Joint Symposium on Frontiers of Chemistry
- Place of Presentation
  Suzhou
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface2011
- Author(s)
  A. Lyalin and T. Taketsugu
- Organizer
  Faraday Discussion 152 Gold
- Place of Presentation
  Cardiff University (UK)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Possibility of Oxygen Reduction Reaction on h-BN Monolayer with N Impurity Defect2011
- Author(s)
  A. Lyalin, T. Taketsugu, On
- Organizer
  The 9th annual Meeting of Society of Nano Science and Technology: Nanoscience for sustainable society
- Place of Presentation
  Hokkaido University
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach2011
- Author(s)
  T.Taketsugu
- Organizer
  ISTCP-VII
- Place of Presentation
  早稲田大学(新宿区)(招待講演)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting2011
- Author(s)
  T.Taketsugu
- Organizer
  The 7th Nanjing Univ.-Hokkaido Univ.-NIMS/MANA Joint Symposium on Frontiers of Chemistry
- Place of Presentation
  蘇州大学(中国)(基調講演)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions2011
- Author(s)
  T.Taketsugu
- Organizer
  4th JCS symposium on Theoretical Chemistry
- Place of Presentation
  Liblice Castle(チェコ)(招待講演)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] PtCNに関する理論的研究2011
- Author(s)
  小野ゆり子、野呂武司、武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Role of support in the catalytic activity of gold nanoclusters2011
- Author(s)
  A. Lyalin, M. Gao, T. Taketsugu
- Organizer
  第9回Hokudai Simulation Salon ワークショップ
- Place of Presentation
  Hokkaido University
- Year and Date
  2011-03-24
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 非断熱効果とトンネル効果を実装したab initioダイナミクスの展開2011
- Author(s)
  武次徹也
- Organizer
  スーパーコンピュータワークショップ2011「分子科学プログラムライブラリの充実にむけて」
- Place of Presentation
  岡崎招待講演
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface2011
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  Faraday Discussion
- Place of Presentation
  Cardiff University (UK)
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 貴金属フリー酸素還元触媒への量子化学的アプローチ2011
- Author(s)
  武次徹也
- Organizer
  ナノ統合拠点物性科学WG・分子科学WG合同研究会燃料電池No.5
- Place of Presentation
  兵庫県立大学(神戸市)(招待講演)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Organizer
  MATRIX2011
- Place of Presentation
  University of British Columbia (Canada)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions2011
- Author(s)
  T. Taketsugu
- Organizer
  4th JCS symposium on Theoretical Chemistry
- Place of Presentation
  Liblice
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting2011
- Author(s)
  T.Taketsugu
- Organizer
  The 7th Nanjing Univ. -Suzhou Univ.- Hokkaido Univ.- NIMS/MANA Joint Symposium on Frontiers of Chemistry
- Place of Presentation
  Suzhou University (China)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Ab initio excited-state dynamics studies2010
- Author(s)
  T. Taketsugu
- Organizer
  13th International Conference on Theoretical Aspects of Catalysis
- Place of Presentation
  Matsushima
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Reactant promoted oxygen dissociation on gold clusters2010
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Ab initio計算に基づく振動分光学と反応ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  近畿化学協会コンピュータ化学部会公開セミナー第77回例会
- Place of Presentation
  大阪
- Year and Date
  2010-01-20
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Reactant promoted oxygen dissociation on gold clusters2010
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  The 5th Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO)
- Place of Presentation
  Tohoku University
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] Ab initio計算に基づく振動分光学と反応ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  近畿化学協会コンピュータ化学部会公開セミナー第77回例会「GAMESSの研究事例紹介」
- Place of Presentation
  大阪
- Year and Date
  2010-01-20
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio molecular dynamics approach to excited-state reactions2010
- Author(s)
  武次徹也
- Organizer
  岡崎コンファレンス"New Frontier in Quantum Chemical Dynamics"
- Place of Presentation
  岡崎
- Year and Date
  2010-02-21
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Oxygen and hydrogen dissociation on gold clusters2010
- Author(s)
  A. Lyalin, T. Taketsugu
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 量子化学計算に基づく反応ダイナミクスと振動分光2010
- Author(s)
  武次徹也
- Organizer
  京都大学理学研究院化学教室セミナー
- Place of Presentation
  京都招待講演
- Year and Date
  2010-06-30
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 複合的非断熱過程の第一原理ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  分子の動力学と電子状態の制御」研究会
- Place of Presentation
  駒場、東京大学
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio計算に基づく振動分光学と反応ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  近畿化学協会コンピュータ化学部会公開セミナー第77回例会「GAMESSの研究事例紹介」
- Place of Presentation
  大阪、大阪科学技術センター
- Year and Date
  2010-01-20
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio計算に基づく振動分光学と反応ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  近畿化学協会コンピュータ化学部会公開セミナー第77回例会
- Place of Presentation
  大阪
- Year and Date
  2010-01-20
- Data Source
  KAKENHI-PROJECT-20655001
[Presentation] Ab initio 計算に基づく振動分光学と反応ダイナミクス2010
- Author(s)
  武次徹也
- Organizer
  近畿化学協会コンピュータ化学部会公開セミナー第77回例会
- Place of Presentation
  大阪
- Year and Date
  2010-01-20
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio molecular dynamics approach to dissociative recombination reactions2010
- Author(s)
  T.Taketsugu
- Organizer
  Pacifichem2010
- Place of Presentation
  Honolulu, USA
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 量子化学計算に基づく反応ダイナミクスと振動分光2010
- Author(s)
  武次徹也
- Organizer
  京都大学理学研究院化学教室セミナー
- Place of Presentation
  京都、京都大学
- Year and Date
  2010-06-30
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio excited-state dynamics studies2010
- Author(s)
  T.Taketsugu
- Organizer
  13th International Conference on Theoretical Aspects of Catalysis
- Place of Presentation
  Matsushima 招待講演
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio計算に基づく励起反応ダイナミックスの展開2010
- Author(s)
  武次徹也
- Organizer
  「実在系の分子理論」成果とりまとめシンポジウム
- Place of Presentation
  岡崎
- Year and Date
  2010-07-10
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio excited-state dynamics study2010
- Author(s)
  T.Taketsugu
- Organizer
  International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio excited-state dynamics study2010
- Author(s)
  T.Taketsugu
- Organizer
  International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  京都
- Year and Date
  2010-01-07
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio molecular dynamics approach to excited-state reactions2010
- Author(s)
  T. Taketsugu
- Organizer
  69th Okazaki conference New Frontier in Quantum Chemical Dynamics
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio molecular dynamics approach to dissociative recombination reactions2010
- Author(s)
  T. Taketsugu
- Organizer
  International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
- Place of Presentation
  Honolulu
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio molecular dynamics approach to excited-state reactions2010
- Author(s)
  T.Taketsugu
- Organizer
  岡崎コンファレンス"New Frontier in Quantum Chemical Dynamics"
- Place of Presentation
  岡崎
- Year and Date
  2010-02-21
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio excited-state dynamics study2010
- Author(s)
  T. Taketsugu
- Organizer
  International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio molecular dynamics approach to excited-state reactions2010
- Author(s)
  T.Taketsugu
- Organizer
  69th Okazaki conference "New Frontier in Quantum Chemical Dynamics"
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio excited-state dynamics study2010
- Author(s)
  武次徹也
- Organizer
  International Symposium on "Molecular Theory for Real Systems"
- Place of Presentation
  京都
- Year and Date
  2010-01-07
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio excited-state dynamics studies2010
- Author(s)
  T.Taketsugu
- Organizer
  13th International Conference on Theoretical Aspects of Catalysis
- Place of Presentation
  Matsushima 招待講演
- Data Source
  KAKENHI-PROJECT-22550001
[Presentation] 希ガスと金属化合物の結合:理論的アプローチ2009
- Author(s)
  武次徹也
- Organizer
  産業技術総合研究所関西センターセミナー
- Place of Presentation
  大阪
- Year and Date
  2009-10-30
- Data Source
  KAKENHI-PROJECT-20655001
[Presentation] Ab initio Molecular Dynamics Simulations of Dissociative Recombination Reactions2009
- Author(s)
  T. Taketsugu
- Organizer
  The fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio分子動力学法とポテンシャル曲面生成2009
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア
- Place of Presentation
  豊田
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 励起状態反応ダイナミクスと光化学への応用2009
- Author(s)
  武次徹也
- Organizer
  計算科学研究センターワークショップ「次世代理論化学の新展開と超並列計算への挑戦」
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 量子化学計算に基づく励起状態ダイナミクスへのアプローチ2009
- Author(s)
  武次徹也
- Organizer
  新化学発展協会先端化学技術部会コンピュータケミストリー分科会講演会
- Place of Presentation
  東京
- Year and Date
  2009-03-10
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  T. Taketsugu, D. Kina, P. Arora, A. Nakayama, T. Noro, and M. S. Gordon
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 第一原理反応動力学の今後の展望2009
- Author(s)
  武次徹也
- Organizer
  特定領域研究「実在系の分子理論」研究会「理論化学・分子科学の学術動向と今後
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 励起状態反応ダイナミクスと光化学への応用2009
- Author(s)
  武次徹也
- Organizer
  計算科学研究センターワークショップ「次世代理論化学の新展開と超並列計算への挑戦」
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] QM/MM-AIMD法によるクマリン151励起状態緩和過程の理論的研究2009
- Author(s)
  武次徹也
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Year and Date
  2009-05-28
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] QM/MM-AIMD法によるクマリン151励起状態緩和過程の理論的研究2009
- Author(s)
  喜名大輔、中山哲、野呂武司、Mark S. Gordon、武次徹也
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京、東京大学
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio分子動力学法とポテンシャル曲面生成2009
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア
- Place of Presentation
  豊田
- Year and Date
  2009-09-25
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 励起状態反応ダイナミクスへの理論的アプローチ2009
- Author(s)
  武次徹也
- Organizer
  九州大学理学部化学教室最新化学談話シリーズ平成21年度第1回談話会
- Place of Presentation
  福岡、九州大学
- Year and Date
  2009-07-07
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 量子化学計算に基づく励起状態ダイナミクスへのアプローチ2009
- Author(s)
  武次徹也
- Organizer
  新化学発展協会先端化学技術部会コンピュータケミストリー分科会講演会
- Place of Presentation
  東京
- Year and Date
  2009-03-10
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] QM/MM-AIMD法によるクマリン151励起状態緩和過程の理論的研究2009
- Author(s)
  武次徹也
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Year and Date
  2009-05-28
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2009
- Author(s)
  T.Taketsugu
- Organizer
  Long Island University Seminar
- Place of Presentation
  New York
- Year and Date
  2009-09-15
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 励起状態反応ダイナミクスヘの理論的アプローチ2009
- Author(s)
  武次徹也
- Organizer
  九州大学理学部化学教室平成21年度第1回談話会
- Place of Presentation
  福岡
- Year and Date
  2009-07-07
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] ab initio分子動力学法による励起状態ダイナミックスと電極反応への応用の可能性2009
- Author(s)
  武次徹也
- Organizer
  次世代ナノ・燃料電池「連続研究会」
- Place of Presentation
  札幌
- Year and Date
  2009-03-09
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Theoretical Study on Catalytic Activity of Gold Clusters2009
- Author(s)
  武次徹也
- Organizer
  The 5th Nanjing University-Hokkaido University Joint Symposium
- Place of Presentation
  南京, 中国
- Year and Date
  2009-11-08
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio molecular dynamics study on the photodissociation of CH3I2009
- Author(s)
  M. Kamiya and T. Taketsugu
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio分子動力学法とポテンシャル曲面生成2009
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア
- Place of Presentation
  豊田、豊田理化学研究所
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in nπ* state2009
- Author(s)
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  T.Taketsugu
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  ヘルシンキ,フィンランド
- Year and Date
  2009-06-22
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Theoretical Study on Catalytic Acitivity of Gold Clusters2009
- Author(s)
  T.Taketsugu
- Organizer
  The 5th Nanjing University-Hokkaido University Joint Symposium
- Place of Presentation
  南京,中国
- Year and Date
  2009-11-08
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 励起状態反応ダイナミクスへの理論的アプローチ2009
- Author(s)
  武次徹也
- Organizer
  九州大学理学部化学教室平成21年度第1回談話会
- Place of Presentation
  福岡
- Year and Date
  2009-07-07
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  武次徹也
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  ヘルシンキ, フィンランド
- Year and Date
  2009-06-22
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2009
- Author(s)
  T. Taketsugu
- Organizer
  Long Island University Seminar 2009
- Place of Presentation
  New York
- Year and Date
  2009-09-15
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio 分子動力学法とポテンシャル曲面生成2009
- Author(s)
  武次徹也
- Organizer
  化学反応経路探索のニューフロンティア
- Place of Presentation
  豊田
- Year and Date
  2009-09-25
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2009
- Author(s)
  武次徹也
- Organizer
  Long Island Univeristy Seminar 2009
- Place of Presentation
  ニューヨーク, 米国
- Year and Date
  2009-09-15
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Simulations of Dissociative Recombination Reactions2009
- Author(s)
  T.Taketsugu
- Organizer
  The fourth Asian Pacific Conference of Theoretical & Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2009
- Author(s)
  T.Taketsugu
- Organizer
  Long Island Univeristy Seminar 2009
- Place of Presentation
  ニューヨーク,アメリカ
- Year and Date
  2009-09-15
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ab initio励起状態分子動力学手法の開発と応用2008
- Author(s)
  武次徹也
- Organizer
  特定領域研究「実在系の分子理論」A01, A03班合同研究交流会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio分子動力学法による解離性再結合反応CH_3^++e^-のダイナミクスの研究2008
- Author(s)
  小林雄太、中山哲、野呂武司、石井啓策、武次徹也
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio分子動力学法による励起反応ダイナミクスへのアプローチ2008
- Author(s)
  武次徹也
- Organizer
  第1回東海理論化学研究会
- Place of Presentation
  岐阜
- Year and Date
  2008-08-11
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 量子化学計算に基づく励起反応ダイナミクスへのアプローチ2008
- Author(s)
  武次徹也
- Organizer
  理研シンポジウム : 原子衝突から生体分子分析まで拡がる化学反応研究の最前線
- Place of Presentation
  和光
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 高精度ab initio法による新規希ガス錯体の理論予測2008
- Author(s)
  武次ゆり子
- Organizer
  第4回先端的レーザー分光の若手シンポジウム
- Place of Presentation
  和光
- Year and Date
  2008-12-02
- Data Source
  KAKENHI-PROJECT-20655001
[Presentation] Ab initio分子軌道法によるアルカリ金属窒化物の分光学定数の理論的予測2008
- Author(s)
  石井啓策、野呂武司、武次徹也、山下晃一
- Organizer
  第11回理論化学討論会
- Place of Presentation
  日吉
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 計算分子分光学の最近の展開2008
- Author(s)
  武次徹也
- Organizer
  平成20年度日本分光学会年次講演会シンポジウム
- Place of Presentation
  仙台
- Year and Date
  2008-11-19
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio分子動力学法による解離性再結合反応CH_3^++e^-のダイナミクスの研究2008
- Author(s)
  小林雄太、中山哲、野呂武司、石井啓策、武次徹也
- Organizer
  第24回化学反応討論会
- Place of Presentation
  札幌
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2008
- Author(s)
  T. Taketsugu
- Organizer
  Hokudai-TORIJIN-JUSTIPEN-EFES workshop
- Place of Presentation
  Onuma
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 量子化学計算に基づく励起反応ダイナミクスへのアプローチ2008
- Author(s)
  武次徹也
- Organizer
  理研シンポジウム:原子衝突から生体分子分析まで拡がる化学反応研究の最前線
- Place of Presentation
  和光
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio分子動力学法による励起反応ダイナミクスへのアプローチ2008
- Author(s)
  武次徹也
- Organizer
  第5回amo討論会
- Place of Presentation
  八王子
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2008
- Author(s)
  T.Taketsugu
- Organizer
  Hokudai-TORIJIN-JUSTIPEN-EFES workshop
- Place of Presentation
  Onuma
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to dissociative recombination reactions2008
- Author(s)
  T. Taketsugu, Y. Kobayashi, A. Nakayama, T. Noro, M. Kayanuma, and K. Ishii
- Organizer
  Workshop for Interstellar Matter 2008
- Place of Presentation
  Sapporo
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excitpd-State Reactions2008
- Author(s)
  武次徹也
- Organizer
  Hokudai-TORIJIN-JUSTIPEN-EFES workshop
- Place of Presentation
  大沼
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 計算分子分光学の最近の展開2008
- Author(s)
  武次徹也
- Organizer
  平成20年度日本分光学会年次講演会シンポジウム
- Place of Presentation
  仙台
- Year and Date
  2008-11-19
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initiomolecular dynamics simulation on the dissociative recombination reaction of CH_3^+2008
- Author(s)
  T. Taketsugu, Y. Kobayashi, A. Nakayama, T. Noro, and K. Ishii
- Organizer
  2nd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions2008
- Author(s)
  武次徹也
- Organizer
  Hokudai-TORIJIN-JUSTIPEN-EFES workshop
- Place of Presentation
  大沼
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio分子動力学法による励起反応ダイナミクスへのアプローチ2008
- Author(s)
  武次徹也
- Organizer
  第5回AMO討論会
- Place of Presentation
  八王子
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 励起状態ダイナミックスにむけたab initio分子動力学法の開発と応用2007
- Author(s)
  武次徹也
- Organizer
  特定領域研究「実在系の分子理論」公開シンポジウム
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions2007
- Author(s)
  T. Taketsugu
- Organizer
  Progress in advanced chemistry : The 3rd Nanjing-Hokkaido University Joint Symposium
- Place of Presentation
  Nanjing
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio分子動力学法による励起状態ダイナミクス2007
- Author(s)
  武次徹也
- Organizer
  第100回触媒討論会
- Place of Presentation
  札幌
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 解離性再結合反応CH_3^++e^-に関する理論的研究2007
- Author(s)
  小林雄太、中山哲、野呂武司、石井啓策、武次徹也
- Organizer
  第23回化学反応討論会
- Place of Presentation
  神戸
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 励起状態反応動力学シミュレーション2007
- Author(s)
  武次徹也
- Organizer
  第5回Hokudai Simulation Salon Workshop
- Place of Presentation
  札幌
- Year and Date
  2007-03-16
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Abinitio分子軌道法によるNaN, MgN, KN, CaNの分光学定数の理論的予測2007
- Author(s)
  石井啓策、武次徹也、山下晃一
- Organizer
  第7回分子分光研究会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions2007
- Author(s)
  T.Taketsugu
- Organizer
  Progress in advanced chemistry: The 3rd Nanjing-Hokkaido University Joint Symposium
- Place of Presentation
  Nanjing
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Abinitio分子軌道法によるNaN, MgN, KN, CaNの分光学定数の理論的予測2007
- Author(s)
  石井啓策、武次徹也、山下晃一
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions2007
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Progress in advanced chemistry
- Place of Presentation
  Nanjing
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio molecular dynamics study on the cis-trans photoisomerization in stilbene2007
- Author(s)
  T.Taketsugu, Yumiko Watanabe
- Organizer
  Practicing Chemistry with Theoretical Tools
- Place of Presentation
  Hawaii
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 非断熱遷移を考慮した解離性再結合反応CH_3^++e^-のab initioダイナミクスシミュレーション2007
- Author(s)
  小林雄太、中山哲、野呂武司、石井啓策、武次徹也
- Organizer
  第1回分子科学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions2007
- Author(s)
  Tetsuya Taketsugu
- Organizer
  Progress in advanced chemistry
- Place of Presentation
  Nanjing
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio Molecular Dynamics Approach to Chemical Reactions in Excited States2007
- Author(s)
  T.Taketsugu
- Organizer
  Molecular Science of Ultrafast Electronic Dynamics
- Place of Presentation
  Sendai
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 解離性再結合反応CH_3^++e^-のab initio分子動力学シミュレーション2007
- Author(s)
  武次徹也、小林雄太、中山哲、野呂武司、石井啓策
- Organizer
  第10回理論化学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio surface hopping simulations on the dissosiative recombination reactions2007
- Author(s)
  T. Taketsugu, Y. Kobayashi, A.Nakayama, T. Noro, and K. Ishii
- Organizer
  International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio分子動力学法による励起状態ダイナミクス2007
- Author(s)
  武次徹也
- Organizer
  第100回触媒討論会
- Place of Presentation
  札幌
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ab initio Molecular Dynamics Approach to Chemical Reactions in Excited States2007
- Author(s)
  T. Taketsugu
- Organizer
  Molecular Science of Ultrafast Electronic Dynamics
- Place of Presentation
  Sendai
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio surface hopping simulation on interstellar dissociative recombination reactions2006
- Author(s)
  T. Taketsugu
- Organizer
  Japan-China Joint Symposium on Modern Chemistry
- Place of Presentation
  Sapporo
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio surface hopping simulation on dissociative recombination of H_3O^++e^- and HD_2O^++e^-2006
- Author(s)
  M. Kayanuma, T. Taketsugu, and K.Ishii
- Organizer
  XIIth ICQC
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Nonadiabatic ab initio molecular dynamics approach and its applications2006
- Author(s)
  T. Taketsugu
- Organizer
  XIIth ICQC
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : Two-and two-state quantum wavepacket dynamcis study on thedimensional branching ratio of the dissociative recombination reactionHCNH^++e^-2006
- Author(s)
  K. Ishii, T. Taketsugu, and K.Yamashita
- Organizer
  The International Congress of Quantum Chemistry(ICQC)Satellite Symposium "Chemical Accuracy and Beyond-Electron Correlation, DFT, and Breakdownof Born-Oppenheimer Scheme"
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 量子化学計算に基づく分子動力学と分光学~星間分子の励起ダイナミクスから希ガス化合物の理論予測まで2006
- Author(s)
  武次徹也
- Organizer
  日本コンピュータ化学会
- Place of Presentation
  函館
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Ab initio surface hopping simulation on interstellar dissociative recombination reactions2006
- Author(s)
  T.Taketsugu
- Organizer
  Japan-China Joint Symposium on Modern Chemistry
- Place of Presentation
  Sapporo
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Nonadiabatic ab initio molecular dynamics approach and its applications2006
- Author(s)
  T. Taketsugu
- Organizer
  The International Congress of Quantum Chemistry(ICQC)Satellite Symposium "Chemical Accuracy and Beyond-Electron Correlation, DFT, and Breakdown of Born-Oppenheimer Scheme"
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 非断熱遷移を考慮したabinitio分子動力学法による星間分子解離性再結合反応のダイナミクス2006
- Author(s)
  武次徹也
- Organizer
  星間物質ワークショップ
- Place of Presentation
  札幌
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : Two-and two-state quantum wavepacket dynamcis study on thedimensional branching ratio of the dissociative recombination reactionHCNH^++e^-2006
- Author(s)
  K. Ishii, T. Taketsugu, and K.Yamashita
- Organizer
  XIIth ICQC
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18350001
[Presentation] 量子化学計算に基づく分子動力学と分光学～星間分子の励起ダイナミクスから希ガス化合物の理論予測まで2006
- Author(s)
  武次徹也
- Organizer
  日本コンピュータ化学会
- Place of Presentation
  函館
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] 無輻射失活経路の自動探索：蛍光量子収率の定性的な予測へ向けて
- Author(s)
  原渕祐、前田理、武次徹也
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Theoretical Elucidation of Excited-State Elementary Processes: Reaction, Vibration, and Tunneling
- Author(s)
  T. Taketsugu and Y. Harabuchi
- Organizer
  New Frontiers in Chemistry: The 10th Hokkaido Univ.-Nanjing Univ. Joint symposium: 2014 HU-NU-NIMS/MANA Jopint symposium
- Place of Presentation
  Sapporo
- Year and Date
  2014-08-22 – 2014-08-24
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Dynamics simulations with spin-flip TDDFT: photoisomerization of cis-stilbene in pipi* states
- Author(s)
  Yu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu and Mark S. Gordon
- Organizer
  第11回アジア原子分子物理学国際セミナー（AISAMP11)
- Place of Presentation
  Sendai
- Year and Date
  2014-10-06 – 2014-10-10
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Kinetic Calculation of Catalytic Cycles by the Global Reaction Route Mapping Method and Transition State Theory
- Author(s)
  Yosuke Sumiya, Satoshi Maeda, and Tetsuya Taketsugu
- Organizer
  第30回化学反応討論会
- Place of Presentation
  姫路
- Year and Date
  2014-06-04 – 2014-06-06
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] n-アルカンとOHラジカルの反応におけるMultistructural効果
- Author(s)
  住谷陽輔、前田理、武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Spin-Flip TD-DFT 法に基づく第一原理分子動力学法の開発とシススチルベン光異性化ダイナミクスへの適用
- Author(s)
  原渕祐、Kristopher Keipert、Federico Zahariev、Mark S. Gordon、武次徹也
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Dynamics simulations with spin-flip TDDFT: photoisomerization of cis-stilbene in pipi* states
- Author(s)
  Yu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu and Mark S. Gordon
- Organizer
  XIXth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XIX)
- Place of Presentation
  Tamsui, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Ab initio excited-state molecular dynamics approach based on the surface-hopping probability from wavepacket simulation
- Author(s)
  Yusuke Kondo, Takao Kobayashi, Takeshi Noro, Yu Harabuchi, Satoshi Maeda, and Tetsuya Taketsugu
- Organizer
  第30回化学反応討論会
- Place of Presentation
  姫路
- Year and Date
  2014-06-04 – 2014-06-06
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Theoretical Studies on Excited-State Elementary Processes
- Author(s)
  T. Taketsugu and Y. Harabuchi
- Organizer
  Vietnam Malaysia International Chemical Congress (VMICC) 2014
- Place of Presentation
  Hanoi, Vietnam
- Year and Date
  2014-11-07 – 2014-11-09
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 反応経路地図への分岐反応経路概念の導入
- Author(s)
  武次徹也、原渕祐、小野ゆり子、前田理
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Franck-Condon領域近傍の最小エネルギー円錐交差構造の系統的自動探索：光機能性分子の設計に向けて
- Author(s)
  原渕祐、前田理、武次徹也、諸熊奎治
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] プリン塩基の光物理的挙動に対する一分子水和の影響
- Author(s)
  山崎祥平、浦島周平、三枝洋之、武次徹也
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] An incorporation of the concept of a bifurcation pathway to global reaction route mapping analyses: An application to Au5 cluster
- Author(s)
  T. Taketsugu, Y. Harabuchi, Y. Ono, S. Maeda
- Organizer
  第17回「微粒子と無機クラスターに関する国際シンポジウム（ISSPIC17）」
- Place of Presentation
  Fukuoka
- Year and Date
  2014-09-07 – 2014-09-12
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 単成分人工力誘起反応（SC-AFIR）法
- Author(s)
  前田理、武次徹也、諸熊奎治
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 元素戦略に基づく触媒開発:理論計算と実験のインタープレイ
- Author(s)
  武次徹也
- Organizer
  ESICB電子論グループ分科会
- Place of Presentation
  東岡崎
- Year and Date
  2014-12-26 – 2014-12-27
- Invited
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 励起状態QM/MM-MDシミュレーションによるクマリン120蛍光スペクトル溶媒依存性の解析
- Author(s)
  佐藤貴暁, 岡井昌幸, 原渕祐, 中山哲, 武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] アルゴンマトリックス中のギ酸分子の光解離反応におけるコンフォメーションメモリー：励起状態QM/MM-MDシミュレーション
- Author(s)
  新見佳祐，中山哲，前田理，武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] ピリミジン誘導体の溶液内光物理過程に関する理論的研究
- Author(s)
  岡井昌幸，中山哲，山崎祥平，武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Functionalization of boron nitride nanosheets by a metal support for the oxygen reduction reaction
- Author(s)
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
- Organizer
  第17回「微粒子と無機クラスターに関する国際シンポジウム（ISSPIC17）」
- Place of Presentation
  Fukuoka
- Year and Date
  2014-09-07 – 2014-09-12
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 単成分人工力誘起反応法を用いた原子・分子クラスターの構造探索
- Author(s)
  高木牧人、前田理、武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] トロポロン分子内励起プロトン移動によるトンネル分裂の AIMD-WKB 計算
- Author(s)
  佐藤彩、原渕祐、大谷優介、武次徹也
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2014-05-22 – 2014-05-24
- Data Source
  KAKENHI-PROJECT-26288001

1. HIRAO Kimihiko (70093169)

# of Collaborated Projects: 6 results

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

# of Collaborated Projects: 6 results

# of Collaborated Products: 0 results
3. NAKAYAMA Akira (10422007)

# of Collaborated Projects: 5 results

# of Collaborated Products: 45 results
4. YAMASHITA Koichi (40175659)

# of Collaborated Projects: 4 results

# of Collaborated Products: 0 results
5. NORO Takeshi (50125340)

# of Collaborated Projects: 4 results

# of Collaborated Products: 14 results
6. 前田理 (60584836)

# of Collaborated Projects: 2 results

# of Collaborated Products: 39 results
7. YAMADA Shinji (30183122)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. LYALIN Andrey (70542273)

# of Collaborated Projects: 1 results

# of Collaborated Products: 22 results
9. NAKAJIMA Takahito (10312993)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
10. sekikawa taro (90282607)

# of Collaborated Projects: 1 results

# of Collaborated Products: 18 results
11. 矢島知子 (10302994)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. IIKUBO Ryo

# of Collaborated Projects: 1 results

# of Collaborated Products: 11 results
13. TENTAKU Tateharu

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
14. ARAKI Kotaro

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
15. ATOBE Ryunosuke

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
16. CEDERBAUM Lo

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. HANDY Nichol

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. NICHOLAS C.Handy

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. LORENZ S.Cederbaum

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. LOERNZ Ceder

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
21. NICHOLAS Han

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
22. 諸熊奎治

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
23. CARBO Ramon

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
24. FUJIWARA Takehisa

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
25. KOBAYASHI Masato

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
26. ARAI Zin

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
27. IGARASHI Hironori

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
28. MAKIDA Ayumu

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
29. 萱沼洋輔

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
30. 井口佳哉

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
31. 江原正博

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
32. 高口博志

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
33. 坂牛健

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
34. 岩佐豪

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
35. 竹内佐年

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
36. 田原太平

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
37. 山崎祥平

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
38. 角大輝

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
39. 三枝洋之

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Taketsugu Tetsuya 武次 徹也

TAKETSUGU Tetsuya 武次 徹也

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Co-Researchers

Theoretical study of reaction path bifurcation mapped on the global reaction route mapPrincipal Investigator

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Theoretical study on excited-state dynamics with plural factorsPrincipal Investigator

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Ab initio simulation of matrix-isolation vibrational spectroscopyPrincipal Investigator

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Theoretical development of ab initio reaction dynamics approach and generalized program codePrincipal Investigator

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希ガスマトリックス効果を考慮した凝縮系振動スペクトルシミュレーションの理論開発Principal Investigator

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Ab initio Excited-State Reaction Dynamics and Its Applications to PhotochemistryPrincipal Investigator

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Ab initio molecular dynamics simulation of dissociative recombination reaction of interstellar moleculesPrincipal Investigator

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水分子クラスターにおけるトンネル効果の理論的研究Principal Investigator

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内挿法によるabinitioポテンシャル曲面の生成とダイナミックスへの応用Principal Investigator

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多原子分子反応におけるトンネル経路モデルの開発Principal Investigator

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Taketsugu Tetsuya 武次徹也

TAKETSUGU Tetsuya 武次徹也