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Theoretical study on excited-state dynamics with plural factors

Research Project

Project/Area Number 26288001
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionHokkaido University

Principal Investigator

Taketsugu Tetsuya  北海道大学, 理学(系)研究科(研究院), 教授 (90280932)

Co-Investigator(Kenkyū-buntansha) 前田 理  北海道大学, 理学(系)研究科(研究院), 准教授 (60584836)
Co-Investigator(Renkei-kenkyūsha) NAKAYAMA Akira  北海道大学, 触媒科学研究所, 准教授 (10422007)
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥16,900,000 (Direct Cost: ¥13,000,000、Indirect Cost: ¥3,900,000)
Fiscal Year 2016: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2015: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2014: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Keywords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 / 円錐交差 / 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 / 反応経路 / 励起ポテンシャル曲面 / AIMD / 振動励起 / シススチルベン / 光異性化 / ダイナミクス / 第一原理分子動力学 / 無輻射失活
Outline of Final Research Achievements

For excited-reaction dynamics including nonadiabatic region, the spin-flip TDDFT is introduced with a tracking method to perform the first principles dynamics simulation. In collaboration with laser spectroscopic experiments, the reaction mechanism and dynamics of the photo-isomerization reaction of stilbene and its derivatives, as well as the excited state dynamics of 1,2-butadiene, are elucidated. The reaction quantum yield, the lifetime in the excited state, and molecular motion after deactivation are all well explained through the present theoretical simulations.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (71 results)

All 2017 2016 2015 2014 Other

All Int'l Joint Research (2 results) Journal Article (25 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 25 results,  Open Access: 6 results,  Acknowledgement Compliant: 8 results) Presentation (43 results) (of which Int'l Joint Research: 9 results,  Invited: 18 results) Book (1 results)

  • [Int'l Joint Research] ストラスブール大学(フランス)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] アイオワ州立大学(米国)

    • Related Report
      2016 Annual Research Report
  • [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

      Journal of Computational Chemistry

      Volume: 38 Issue: 2 Pages: 101-109

    • DOI

      10.1002/jcc.24526

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [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 Issue: 5 Pages: 2335-2345

    • DOI

      10.1021/acs.jctc.6b00080

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 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
    • Journal Title

      Faraday Discussions

      Volume: 194 Pages: 147-160

    • DOI

      10.1039/c6fd00063k

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [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 Issue: 43 Pages: 8699-8715

    • DOI

      10.1021/acs.jpca.6b07907

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [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

      J. Phys. Chem. A

      Volume: 120 Issue: 44 Pages: 8804-8812

    • DOI

      10.1021/acs.jpca.6b07548

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [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

      Chem. Lett.

      Volume: 45 Issue: 4 Pages: 478-480

    • DOI

      10.1246/cl.151210

    • NAID

      130005143999

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access
  • [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. Letters

      Volume: 6 Issue: 13 Pages: 2463-2468

    • DOI

      10.1021/acs.jpclett.5b00943

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [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 Issue: 35 Pages: 22561-22565

    • DOI

      10.1039/c5cp02103k

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [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

      Journal of the American Chemical Society

      Volume: 137 Issue: 10 Pages: 3433-3445

    • DOI

      10.1021/ja512394y

    • NAID

      120005606029

    • Related Report
      2015 Annual Research Report 2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [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 Issue: 1

    • DOI

      10.1063/1.4923163

    • NAID

      120005649131

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [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

      J. Chem. Phys.

      Volume: 142 Issue: 5 Pages: 054305-054305

    • DOI

      10.1063/1.4906875

    • NAID

      120005593432

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [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

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 12 Pages: 7872-7880

    • DOI

      10.1039/c5cp00568j

    • NAID

      120005703689

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [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. (Special Issue: Theoretical Chemistry in Japan; Front Cover)

      Volume: 115 Issue: 5 Pages: 258-269

    • DOI

      10.1002/qua.24757

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [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

      Journal of the American Chemical Society

      Volume: 137 Issue: 12 Pages: 4090-4099

    • DOI

      10.1021/ja507675f

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [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 Issue: 51 Pages: 11987-11998

    • DOI

      10.1021/jp5072428

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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

      J. Phys. Chem. A

      Volume: 118 Issue: 6 Pages: 1132-1141

    • DOI

      10.1021/jp411880z

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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

      J. Phys. Chem. Lett.

      Volume: 5 Issue: 10 Pages: 1760-1765

    • DOI

      10.1021/jz5003567

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives2014

    • Author(s)
      Akira Nakayama, Shohei Yamazaki, Tetsuya Taketsugu
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 118 Issue: 40 Pages: 9429-9437

    • DOI

      10.1021/jp506740r

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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

      The Journal of Physical Chemistry A

      Volume: 118 Issue: 51 Pages: 12050-12058

    • DOI

      10.1021/jp507698m

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational Shifts of HXeCl in Matrix Environments2014

    • Author(s)
      Keisuke Niimi, Akira Nakayama, Yuriko Ono, Tetsuya Taketsugu
    • Journal Title

      J. Phys. Chem. A

      Volume: 118 Issue: 2 Pages: 380-387

    • DOI

      10.1021/jp411298p

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A direct channel of the water gas shift reaction in gas phase2014

    • Author(s)
      Y. Harabuchi, S. Maeda, T. Taketsugu, K. Ohno
    • Journal Title

      Chem. Lett.

      Volume: 43 Issue: 2 Pages: 193-195

    • DOI

      10.1246/cl.130940

    • NAID

      130004867980

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method2014

    • Author(s)
      Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma
    • Journal Title

      Journal of Computational Chemistry

      Volume: 35 Issue: 2 Pages: 166-173

    • DOI

      10.1002/jcc.23481

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [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

      Journal of Chemical Theory and Computation

      Volume: 10 Issue: 4 Pages: 1623-1630

    • DOI

      10.1021/ct500068b

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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 Issue: 18 Pages: 6542-6545

    • DOI

      10.1021/ja500393g

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2015 Annual Research Report
    • Invited
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [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2015

    • 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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Dynamics simulations with spin-flip TDDFT: photoisomerization of cis-stilbene in pipi* states2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theoretical Studies on Excited-State Elementary Processes2014

    • 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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Dynamics simulations with spin-flip TDDFT: photoisomerization of cis-stilbene in pipi* states2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] n-アルカンとOHラジカルの反応におけるMultistructural効果2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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
      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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Functionalization of boron nitride nanosheets by a metal support for the oxygen reduction reaction2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] An incorporation of the concept of a bifurcation pathway to global reaction route mapping analyses: An application to Au5 cluster2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theoretical Elucidation of Excited-State Elementary Processes: Reaction, Vibration, and Tunneling2014

    • 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
    • Related Report
      2014 Annual Research Report
    • Invited
  • [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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Ab initio excited-state molecular dynamics approach based on the surface-hopping probability from wavepacket simulation2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] Kinetic Calculation of Catalytic Cycles by the Global Reaction Route Mapping Method and Transition State Theory2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 単成分人工力誘起反応(SC-AFIR)法2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [Presentation] 反応経路地図への分岐反応経路概念の導入2014

    • 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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report
  • [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
    • Related Report
      2014 Annual Research Report

URL: 

Published: 2014-04-04   Modified: 2018-03-22  

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