Theoretical development of ab initio reaction dynamics approach and generalized program code

• Project/Area Number: 21350002
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: TAKETSUGU Tetsuya 北海道大学, 大学院・理学研究院, 教授 (90280932)
• Co-Investigator(Kenkyū-buntansha): NORO Takeshi 北海道大学, 大学院・理学研究院, 准教授 (50125340) ; NAKAYAMA Akira 北海道大学, 大学院・理学研究院, 助教 (10422007)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥19,630,000 (Direct Cost: ¥15,100,000、Indirect Cost: ¥4,530,000); Fiscal Year 2011: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000); Fiscal Year 2010: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000); Fiscal Year 2009: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
• Keywords: 反応ダイナミックス / 励起状態 / 非断熱遷移 / トンネル効果 / AIMD / 溶媒効果 / 同位体効果 / WKB近似 / 多次元トンネル効果 / QM/MM / 円錐交差 / 水素分子生成 / 解離性再結合反応 / AIMD法 / シトシン / DNA塩基の光安定性 / 光異性化 / 励起寿命 / 状態平均MCSCF法

Research Abstract

Ab initio molecular dynamics (AIMD) approach has been extended to treat nonadiabatic process and tunneling process, and has been applied to several significant reactions to clarify key factors in excited-state and tunneling dynamics, i.e., (1) non-adiabatic transition, (2) solvent effects, (3) quantum effects of nuclei, (4) branching ratio, (5) lifetime, and (6) reaction pathways.

Research Products

• [Journal Article] Ab initio molecular dynamics approach to tunneling splliting in polyatomic molecules (2012)
  • Author(s): Y. Ootani and T. Taketsugu
  • Journal Title: J. Comp.Chem. Volume: 33 Pages: 60-65
  • Peer Reviewed
• [Journal Article] Nonradiative deactivation mechanism of Uracil, Thymine, and 5-Fluorouracil : A comparative ab initio study (2012)
  • Author(s): S. Yamazaki and T. Taketsugu
  • Journal Title: J.Phys. Chem.A Volume: 116 Pages: 491-503
  • Peer Reviewed
• [Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2012)
  • 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
• [Journal Article] Catalytic Activity of Au and Au2 on h-BN Surface : Adsorption and Activation of O2 (2012)
  • Author(s): Min Gao
  • Journal Title: J.Phys.Chem.C Volume: (印刷中)
  • Peer Reviewed
• [Journal Article] Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer (2012)
  • Author(s): Xue-fang Yu
  • Journal Title: J.Comp.Chem. Volume: (印刷中)
  • Peer Reviewed
• [Journal Article] Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S1 State of Cis-Stilbene (2012)
  • Author(s): T.Nakamura
  • Journal Title: Phys.Chem.Chem.Phys. Volume: (印刷中)
  • Peer Reviewed
• [Journal Article] Theoretical study of O2 dissociation on Au cluster on h-BN surface (2012)
  • Author(s): Min Gao
  • Journal Title: Int.J.Quantum Chem. Volume: (印刷中)
  • Peer Reviewed
• [Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2012)
  • Author(s): A.Nakayama
  • Journal Title: J.Chem.Phys. Volume: 136 Pages: 54506-54506
  • NAID: 120003898273
  • Peer Reviewed
• [Journal Article] Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil : A Comparative Ab Initio Study (2012)
  • Author(s): S.Yamazaki
  • Journal Title: J.Phys.Chem.A Volume: 116 Pages: 491-503
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules (2012)
  • Author(s): Y.Ootani
  • Journal Title: J.Comp.Chem. Volume: 33 Pages: 60-65
  • Peer Reviewed
• [Journal Article] Ab Initio Molecular Dynamics Study of the H2 Formation Inside POSS Compounds (2011)
  • Author(s): T. Kudo, T. Taketsugu and M. S. Gordon
  • Journal Title: J. Phys. Chem. A Volume: 115 Pages: 2679-2691
  • Peer Reviewed
• [Journal Article] Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer (2011)
  • Author(s): X.-f. Yu, S. Yamazaki, and T. Taketsugu
  • Journal Title: J. Chem. Theo. Comp. Volume: 7 Pages: 305-315
  • Peer Reviewed
• [Journal Article] A Significant Role of the Totally-Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway (2011)
  • Author(s): Y. Harabuchi and T. Taketsugu
  • Journal Title: Theo. Chem. Acc. Volume: 130 Pages: 305-315
  • NAID: 120004710967
  • Peer Reviewed
• [Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Journal Title: J. Phys. Chem. A Volume: 115 Pages: 8808-8815
  • Peer Reviewed
• [Journal Article] Role of the support effects on the catalytic activity of gold clusters : A density functional theory study (2011)
  • Author(s): M.Gao
  • Journal Title: Catalysts Volume: 1 Pages: 18-39
  • Peer Reviewed
• [Journal Article] Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green : ab initio Calculations (2011)
  • Author(s): A.Nakayama
  • Journal Title: J.Phys.Chem.A Volume: 115 Pages: 8808-8815
  • Peer Reviewed
• [Journal Article] A Significant Role of the Totally Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway (2011)
  • Author(s): Y.Harabuchi
  • Journal Title: Theo.Chem.Acc. Volume: 130 Pages: 305-315
  • Peer Reviewed
• [Journal Article] Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer (2011)
  • Author(s): X.-f.Yu
  • Journal Title: J.Chem.Theo.Comp. Volume: 7 Pages: 1006-1015
  • Peer Reviewed
• [Journal Article] Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel : A Computational Study (2011)
  • Author(s): A.M.El-Nahas
  • Journal Title: J.Phys.Chem.A Volume: 115 Pages: 2837-2846
  • Peer Reviewed
• [Journal Article] Ab Initio Molecular Dynamics Study of the H2 Formation Inside POSS Compounds (2011)
  • Author(s): T.Kudo
  • Journal Title: J.Phys.Chem.A Volume: 115 Pages: 2679-2691
  • Peer Reviewed
• [Journal Article] A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface (2011)
  • Author(s): A.Lyalin
  • Journal Title: Faraday Discussions Volume: 152 Pages: 185-201
  • Peer Reviewed
• [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
• [Journal Article] Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters (2010)
  • Author(s): A.Lyalin
  • Journal Title: J.Phys.Chem.C Volume: 114 Pages: 2484-2493
  • Peer Reviewed
• [Journal Article] Ab initio study of Xe adsorption on graphene (2010)
  • Author(s): L.Sheng
  • Journal Title: J.Phys.Chem.C Volume: 114 Pages: 3544-3548
  • Peer Reviewed
• [Journal Article] Formation of the Pd atomic chain in hydrogen atmosphere (2010)
  • Author(s): M.Kiguchi
  • Journal Title: Phys.Rev.B Volume: 81 Pages: 195401-195401
  • Peer Reviewed
• [Journal Article] Reactant Promoted Oxygen Dissociation on Gold Clusters (2010)
  • Author(s): A.Lyalin
  • Journal Title: J.Phys.Chem.Lett. Volume: 1 Pages: 1752-1757
  • Peer Reviewed
• [Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface (2009)
  • Author(s): A. Nakayama, N. Seki, and T. Taketsugu
  • Journal Title: J. Chem. Phys. Volume: 130 Pages: 24107-24107
  • NAID: 120005460252
  • Peer Reviewed
• [Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • 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
• [Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface (2009)
  • Author(s): A. Nakayama, T. Taketsugu, and M. Shiga
  • Journal Title: Chem. Lett. Volume: 38 Pages: 976-977
  • NAID: 10025547170
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-π state (2009)
  • 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
• [Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface (2009)
  • Author(s): Akira Nakayama
  • Journal Title: J.Chem.Phys. 130 Pages: 24107-24107
  • NAID: 120005460252
  • Peer Reviewed
• [Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • Author(s): Daisuke Kina
  • Journal Title: International J.Quantum Chem. 109 Pages: 2308-2318
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-pi^* state (2009)
  • Author(s): Yusuke Ootani
  • Journal Title: J.Chem.Phys. 131 Pages: 194306-194306
  • Peer Reviewed
• [Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface (2009)
  • Author(s): Akira Nakayama
  • Journal Title: Chem.Lett. 38 Pages: 976-977
  • NAID: 10025547170
  • Peer Reviewed
• [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
• [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
• [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
• [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
• [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
• [Presentation] A computational investigation of the unusual catalytic activity ofh-BN based nanomaterials for oxygen reduction reaction (2012)
  • Author(s): A.Lyalin
  • Organizer: 第10回HSSワークショップ
  • Place of Presentation: 北海道大学(札幌市)
  • Year and Date: 2012-02-17
• [Presentation] Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-((H2O)3 cluster (2012)
  • Author(s): X.-f. Yu, S. Yamazaki, and T. Taketsugu
  • Organizer: 243rd ACS National Meeting
  • Place of Presentation: San Diego, USA
• [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
• [Presentation] Catalytic Activity of Graphene and h-BN Based Nanomaterials for Oxygen Reduction Reaction (2012)
  • Author(s): A.Lyalin
  • Organizer: The Sixth General Meeting of ACCMS-VO
  • Place of Presentation: 東北大学(仙台市)
• [Presentation] Catalytic activity of BN-rich nanomaterials for oxygen reduction reaction (2012)
  • Author(s): A.Lyalin
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-(H2O) 3 cluster (2012)
  • Author(s): X.Yu
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2012)
  • Author(s): K.Niimi
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Theoretical Study on Electronic Structures of μ-oxo-Bridged Manganese Complex (2012)
  • Author(s): N.Seki
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Theoretical study of solvent effects on photo-excitation and emission of Coumarin 151 (2012)
  • Author(s): S.Yamaguchi
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Theoretical study of multi-branching reactions accompanying the valley-ridge inflection point (2012)
  • Author(s): Y.Harabuchi
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] CO oxidation catalyzed by Au atoms supported on h-BN surface : A theoretical study (2012)
  • Author(s): M.Gao
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations (2012)
  • Author(s): A.Nakayama
  • Organizer: The 5th GCOE International Symposium
  • Place of Presentation: 北海道大学(札幌市)
• [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
  • Organizer: 日本化学会春季年会
  • Place of Presentation: 慶應大学(横浜市)
• [Presentation] Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-(H2O)3 cluster (2012)
  • Author(s): X.Yu
  • Organizer: 243rd ACS National Meeting
  • Place of Presentation: Sandiego Convention Center(米国)
• [Presentation] Support effects on the catalytic activity of gold clusters (2012)
  • Author(s): M.Gao
  • Organizer: 243rd ACS National Meeting
  • Place of Presentation: Sandiego Convention Center(米国)
• [Presentation] Theoretical study of multi-branching reactions accompanying the valley-ridge inflection point (2011)
  • Author(s): Y. Harabuchi and T. Taketsugu
  • Organizer: The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
  • Place of Presentation: Rotorua, New Zealand
• [Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting (2011)
  • 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
• [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
• [Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: the 14th Asian Chemical Congress (14ACC)
  • Place of Presentation: Bangkok, Thailand
• [Presentation] Theoretical study of bifurcating reactions accompanying the totally-symmetric valley-ridge inflection point (2011)
  • Author(s): Y. Harabuchi and T. Taketsugu
  • Organizer: ISTCP-VII
  • Place of Presentation: Waseda
• [Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach (2011)
  • Author(s): T. Taketsugu
  • Organizer: STCP-VII
  • Place of Presentation: Waseda
• [Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2011)
  • Author(s): A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
  • Organizer: MATRIX2011
  • Place of Presentation: Vancouver, Canada
• [Presentation] Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions (2011)
  • Author(s): T. Taketsugu
  • Organizer: 4th JCS symposium on Theoretical Chemistry
  • Place of Presentation: Liblice
• [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
• [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
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山市)
• [Presentation] Ab initio分子動力学法によるトンネル効果へのアプローチ:Makri-Millerの半古典法の実装 (2011)
  • Author(s): 大谷優介
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山市)
• [Presentation] 全対称振動変曲点を有する分岐反応の理論的研究 (2011)
  • Author(s): 原渕祐
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山市)
• [Presentation] 7-アザインドール二量体における励起状態二重プロトン移動反応:CASPT2及びLC-TDDFT法による機構解明 (2011)
  • Author(s): YU Xue-fang
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山市)
• [Presentation] Extension of Ab initio Molecular Dynamics Approach to Excited-State Reactions and Tunneling Reactions (2011)
  • Author(s): T.Taketsugu
  • Organizer: 4th JCS symposium on Theoretical Chemistry
  • Place of Presentation: Liblice Castle(チェコ)(招待講演)
• [Presentation] On Possibility of Oxygen Reduction Reaction on h-BN Monolayer with N Impurity Defect (2011)
  • Author(s): A.Lyalin
  • Organizer: ナノ学会第9回大会
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Role of Support in the Catalytic Activity of Gold Nanoparticles : Adsorption and Dissociation of H2 on Aun/TiO2(110) (2011)
  • Author(s): A.Lyalin
  • Organizer: ナノ学会第9回大会
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Can Inert h-BN Support Tune the Catalytic Activity of Gold Clusters? (2011)
  • Author(s): M.Gao
  • Organizer: ナノ学会第9回大会
  • Place of Presentation: 北海道大学(札幌市)
• [Presentation] Ab initio and DFT study of the excited-state double proton transfer in the 7-azaindole dimer (2011)
  • Author(s): S.Yamazaki
  • Organizer: 化学反応討論会
  • Place of Presentation: 東京工業大学(目黒区)
• [Presentation] A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface (2011)
  • Author(s): A.Lyalin
  • Organizer: Faraday Discussion 152 Gold
  • Place of Presentation: University of Cardiff(英国)(招待講演)
• [Presentation] Incorporation of Nuclear Quantum Effects to Ab Initio Molecular Dynamics Approach (2011)
  • Author(s): T.Taketsugu
  • Organizer: ISTCP-VII
  • Place of Presentation: 早稲田大学(新宿区)(招待講演)
• [Presentation] Theoretical study of bifurcating reactions accompanying the totally-symmetric valley-ridge inflection point (2011)
  • Author(s): Y.Harabuchi
  • Organizer: ISTCP-VII
  • Place of Presentation: 早稲田大学(新宿区)
• [Presentation] Theoretical study on electronic structures of μ-oxo-bridged manganese complex (2011)
  • Author(s): N.Seki
  • Organizer: ISTCP-VII
  • Place of Presentation: 早稲田大学(新宿区)
• [Presentation] Catalytic activity of gold clusters on the "inert" h-BN surface (2011)
  • Author(s): M.Gao
  • Organizer: ISTCP-VII
  • Place of Presentation: 早稲田大学(新宿区)
• [Presentation] Theoretical study of the mechanism of the excited-state double proton transfer in 7-azaindole dimer (2011)
  • Author(s): X.Yu
  • Organizer: ISTCP-VII
  • Place of Presentation: 早稲田大学(新宿区)
• [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)
• [Presentation] かご状シロキサンを反応場とした水素分子生成過程のAIMDシミュレーション (2011)
  • Author(s): 工藤貴子
  • 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)
• [Presentation] PtCNに関する理論的研究 (2011)
  • Author(s): 小野ゆり子
  • 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)
• [Presentation] Theoretical Investigation of the Oxygen Reduction Reaction on h-BN Monolayer (2011)
  • Author(s): A.Lyalin
  • 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)
• [Presentation] ウラシル置換体の励起状態緩和機構 (2011)
  • Author(s): 山崎祥平
  • 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)
• [Presentation] Ab initio分子動力学法によるトンネル効果へのアプローチ:Makri-Millerの半古典法の実装 (2011)
  • Author(s): 大谷優介
  • 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)
• [Presentation] Theoretical Study of the Mechanism of Excited-State Proton Transfer in 7-Azaindole Dimer (2011)
  • Author(s): Xuefang YU
  • 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)
• [Presentation] Tuned catalytic activity of Au clusters by "inert" h-BN surface (2011)
  • Author(s): Min Gao
  • 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)
• [Presentation] 全対称振動座標が関与する分岐反応の理論的研究 (2011)
  • Author(s): 原渕祐
  • 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)
• [Presentation] 多配置波動関数に基づくマンガン-オキソ錯体の電子構造の解明 (2011)
  • Author(s): 関奈々美
  • 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)
• [Presentation] クマリン151の光励起緩和過程に関する溶媒効果の理論的研究 (2011)
  • Author(s): 山口駿
  • 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)
• [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
  • 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)
• [Presentation] Theoretical Approach to Excited-State Dynamics and Tunneling Splitting (2011)
  • 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)
• [Presentation] Catalytic activity of gold clusters on the "inert" h-BN surface (2011)
  • Author(s): M.Gao
  • Organizer: The 7th Nanjing Univ.-Hokkaido Univ.-NIMS/MANA Joint Symposium on Frontiers of Chemistry
  • Place of Presentation: 蘇州大学(中国)
• [Presentation] 多方向分岐反応に関する理論的解析 (2011)
  • Author(s): 原渕祐
  • Organizer: 第1回CSJ化学フェスタ
  • Place of Presentation: 早稲田大学(新宿区)
• [Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases (2011)
  • Author(s): A.Nakayama
  • Organizer: The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
  • Place of Presentation: Novotel Royal Lakeside Rotorua(ニュージーランド)
• [Presentation] A comparative ab initio study of the nonradiative deactivation mechanisms of uracil, thymine, and 5-fluorouracil (2011)
  • Author(s): S.Yamazaki
  • Organizer: The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
  • Place of Presentation: Novotel Royal Lakeside Rotorua(ニュージーランド)
• [Presentation] Theoretical study of multi-branching reactions accompanying the valley-ridge inflection point (2011)
  • Author(s): Y.Harabuchi
  • Organizer: The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
  • Place of Presentation: Novotel Royal Lakeside Rotorua(ニュージーランド)
• [Presentation] Theoretical Study on Electronic Structures of μ-oxo-Bridged Manganese Complex (2011)
  • Author(s): N.Seki
  • Organizer: The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
  • Place of Presentation: Novotel Royal Lakeside Rotorua(ニュージーランド)
• [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)
• [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
• [Presentation] Theoretical Study of the Mechanism of Excited-State Proton Transfer in 7-Azaindole Dimer. (2011)
  • Author(s): X.-f.Yu
  • Organizer: 2011年冬季研究発表会
  • Place of Presentation: 札幌
• [Presentation] 全対称振動座標が関与する分岐反応経路の理論的解析 (2011)
  • Author(s): 原渕祐
  • Organizer: 日本化学会第91春季年会(2011)
  • Place of Presentation: 横浜
• [Presentation] Mechanism of the excited-state double proton transfer in 7-azaindole dimer : DFT and ab initio study (2011)
  • Author(s): S.Yamazaki
  • Organizer: ACS meeting Spring 2011
  • Place of Presentation: Anaheim, USA
• [Presentation] Ab initio分子動力学法によるシトシン及びシトシン置換体の無輻射失活過程のダイナミクス (2010)
  • Author(s): 原渕祐
  • Organizer: 化学反応経路探索のニューフロンティア2010
  • Place of Presentation: 京都
  • Year and Date: 2010-09-13
• [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
• [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
• [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
• [Presentation] 量子化学計算が明かす核酸塩基の光物理 (2010)
  • Author(s): 山崎祥平
  • Organizer: 第8回HSSワークショップ
  • Place of Presentation: 札幌
  • Year and Date: 2010-03-11
• [Presentation] Ab initio molecular dynamics approach to excited-state reactions (2010)
  • 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
• [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
• [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
• [Presentation] Ab initio excited-state dynamics study (2010)
  • Author(s): T.Taketsugu
  • Organizer: International Symposium on "Molecular Theory for Real Systems"
  • Place of Presentation: 京都
  • Year and Date: 2010-01-07
• [Presentation] Theoretical Study for the H2 Storage in the POSS Compounds (2010)
  • Author(s): T.Kudo
  • Organizer: International Symposium on "Molecular Theory for Real Systems"
  • Place of Presentation: 京都
  • Year and Date: 2010-01-07
• [Presentation] Multi-state CASPT2 study of the deactivation mechanisms of uracil and 5-fluorouracil (2010)
  • Author(s): S.Yamazaki
  • Organizer: International Symposium on "Molecular Theory for Real Systems"
  • Place of Presentation: 京都
  • Year and Date: 2010-01-07
• [Presentation] Ab initio molecular dynamics approach to dissociative recombination reactions (2010)
  • Author(s): T. Taketsugu
  • Organizer: International Chemical Congress of Pacific Basin Societies (Pacifichem2010)
  • Place of Presentation: Honolulu
• [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
• [Presentation] Ab initio excited-state dynamics studies (2010)
  • Author(s): T. Taketsugu
  • Organizer: 13th International Conference on Theoretical Aspects of Catalysis
  • Place of Presentation: Matsushima
• [Presentation] Ab initio molecular dynamics approach to excited-state reactions (2010)
  • Author(s): T. Taketsugu
  • Organizer: 69th Okazaki conference New Frontier in Quantum Chemical Dynamics
  • Place of Presentation: Okazaki
• [Presentation] Ab initio excited-state dynamics study (2010)
  • Author(s): T. Taketsugu
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: Kyoto
• [Presentation] Ab initio分子動力学法によるアゾベンゼンの光異性化機構の解明1 (2010)
  • Author(s): 大谷優介
  • Organizer: 第13回理論化学討論会
  • Place of Presentation: 札幌
• [Presentation] Ab initio分子動力学法によるアゾベンゼンの光異性化機構の解明2 (2010)
  • Author(s): 佐藤公則
  • Organizer: 第13回理論化学討論会
  • Place of Presentation: 札幌
• [Presentation] シトシンとシトシン置換体の光励起ダイナミクスに関する理論的研究 (2010)
  • Author(s): 原渕祐
  • Organizer: 第13回理論化学討論会
  • Place of Presentation: 札幌
• [Presentation] ウラシルと5-フルオロウラシルの励起状態緩和機構 (2010)
  • Author(s): 山崎祥平
  • Organizer: 第13回理論化学討論会
  • Place of Presentation: 札幌
• [Presentation] Ab initio excited-state dynamics studies (2010)
  • Author(s): T.Taketsugu
  • Organizer: 13th International Conference on Theoretical Aspects of Catalysis
  • Place of Presentation: Matsushima 招待講演
• [Presentation] かご状シロキサンの分子内水素分子生成反応に関するAIMD計算による研究 (2010)
  • Author(s): 工藤貴子
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] シトシン置換体・互変異性体の無輻射失活過程に関する理論的研究 (2010)
  • Author(s): 原渕祐
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] ウラシルと5-フルオロウラシルの励起状態緩和機構 (2010)
  • Author(s): 山崎祥平
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪
• [Presentation] Theoretical study on vibrational spectra of trans-azobenzene in S_0 and S_1(n-π^*) states (2010)
  • Author(s): K.Satoh
  • Organizer: The 4th GCOE international symposium
  • Place of Presentation: Sapporo
• [Presentation] Ab Initio Molecular Dynamics Study of Ultrafast Decay Mechanism of Cytosine (2010)
  • Author(s): Y.Harabuchi
  • Organizer: The 4th GCOE international symposium
  • Place of Presentation: Sapporo
• [Presentation] Theoretical Study of the Mechanism of the Excited-state Double Proton Transfer in 7-azaindole Dimer (2010)
  • Author(s): X.-f.Yu
  • Organizer: The 4th GCOE international symposium
  • Place of Presentation: Sapporo
• [Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations (2010)
  • Author(s): A.Nakayama
  • Organizer: 70th Okazaki Conference : Molecular Mechanism of Photosynthetic Energy Conversion : The present research and future prospects
  • Place of Presentation: Okazaki
• [Presentation] Ab initio molecular dynamics approach to dissociative recombination reactions (2010)
  • Author(s): T.Taketsugu
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu, USA
• [Presentation] Substitution effects on the nonradiative decay of nucleic acid bases (2010)
  • Author(s): S.Yamazaki
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu, USA
• [Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface (2010)
  • Author(s): A.Nakayama
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu, USA 招待講演
• [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : Ab initio calculations (2010)
  • Author(s): A.Nakayama
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu, USA
• [Presentation] Theoretical Study on Catalytic Acitivity of Gold Clusters (2009)
  • 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
• [Presentation] Ab Initio Molecular Dynamics Study of Ultrafast Decay Mechanism of Cytosine (2009)
  • Author(s): Y.Harabushi
  • Organizer: The 5th Nanjing University-Hokkaido University Joint Symposium
  • Place of Presentation: 南京,中国
  • Year and Date: 2009-11-08
• [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
• [Presentation] かご状シロキサンの分子内水素分子生成反応に関するAIMD計算による研究 (2009)
  • Author(s): 工藤貴子
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-21
• [Presentation] ab initio分子動力学法を用いたcytosineの光励起ダイナミクス (2009)
  • Author(s): 原渕祐
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-21
• [Presentation] Ab initio拘束分子動力学法によるアゾベンゼンの光異性化機構の解明2:S2(ππ^*)状態 (2009)
  • Author(s): 佐藤公則
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-21
• [Presentation] Ab initio拘束分子動力学法によるアゾベンゼンの光異性化機構の解明1:S1(nπ^*)状態 (2009)
  • Author(s): 大谷優介
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-21
• [Presentation] 解離性再結合反応H+(H2O)2+e-に関する理論的研究 (2009)
  • Author(s): 森井健人
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-21
• [Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions (2009)
  • Author(s): T. Taketsugu
  • Organizer: Long Island University Seminar 2009
  • Place of Presentation: New York
  • Year and Date: 2009-09-15
• [Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions (2009)
  • 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
• [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
• [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
• [Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • 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
• [Presentation] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n・π^* state (2009)
  • Author(s): Y.Ootani
  • 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
• [Presentation] Ab initio molecular dynamics study of H2 formation inside of Polyhedral Oligomeric Silsesquioxanes (2009)
  • Author(s): T.Kudo
  • 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
• [Presentation] Ab initio molecular dynamics study on the photodissociation of CH3I (2009)
  • Author(s): M.Kamiya
  • 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
• [Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface (2009)
  • Author(s): A.Nakayama
  • 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
• [Presentation] Ab initio molecular dynamics study of the H2 formation inside of POSS compounds (2009)
  • Author(s): 工藤貴子
  • 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
  • Year and Date: 2009-05-30
• [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
• [Presentation] cytosineの光励起ダイナミクスに関する理論的研究 (2009)
  • Author(s): 原渕祐
  • Organizer: 第12回理論化学討論会
  • Place of Presentation: 東京
  • Year and Date: 2009-05-28
• [Presentation] Ab initio Molecular Dynamics Simulations of Dissociative Recombination Reactions (2009)
  • Author(s): T. Taketsugu
  • Organizer: The fourth Asian Pacific Conference of Theoretical & Computational Chemistry
  • Place of Presentation: Port Dickson, Malaysia
• [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
• [Presentation] Ab initio molecular dynamics study on the photodissociation of CH3I (2009)
  • Author(s): M. Kamiya and T. Taketsugu
  • Organizer: 13th International Congress of Quantum Chemistry
  • Place of Presentation: Helsinki, Finland
• [Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • 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
• [Presentation] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in nπ* state (2009)
  • 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
• [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
• [Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules in Hydrogen Bonding and Transfer in the Excited State (2010)
  • Author(s): T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
  • Publisher: Wiley
• [Book] Hydrogen Bonding and Transfer in the Excited State (2010)
  • Author(s): T.Taketsugu
  • Total Pages: 907
  • Publisher: Wiley