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Nonadiabatic Electron Dynamics in Chemistry of Charge Separation, Proton Transfer, Electron Transmission, and Huge Electronic-State Fluctuation

Research Project

Project/Area Number 15H05752
Research Category

Grant-in-Aid for Scientific Research (S)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionKyoto University (2016-2019)
The University of Tokyo (2015)

Principal Investigator

Takatsuka Kazuo  京都大学, 福井謙一記念研究センター, 研究員 (70154797)

Co-Investigator(Kenkyū-buntansha) 高橋 聡  東京大学, 大学院総合文化研究科, 助教 (20456180)
山下 雄史  東京大学, 先端科学技術研究センター, 特任准教授 (50615622)
Project Period (FY) 2015-05-29 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥164,840,000 (Direct Cost: ¥126,800,000、Indirect Cost: ¥38,040,000)
Fiscal Year 2019: ¥25,610,000 (Direct Cost: ¥19,700,000、Indirect Cost: ¥5,910,000)
Fiscal Year 2018: ¥28,080,000 (Direct Cost: ¥21,600,000、Indirect Cost: ¥6,480,000)
Fiscal Year 2017: ¥39,260,000 (Direct Cost: ¥30,200,000、Indirect Cost: ¥9,060,000)
Fiscal Year 2016: ¥46,930,000 (Direct Cost: ¥36,100,000、Indirect Cost: ¥10,830,000)
Fiscal Year 2015: ¥24,960,000 (Direct Cost: ¥19,200,000、Indirect Cost: ¥5,760,000)
Keywords電子動力学 / 非断熱化学動力学 / 電子移動 / プロトン移動 / 時間領域量子化学 / 電子ダイナミクス / 非断熱遷移 / 励起状態動力学 / 励起状態動力学 超高速化学反応 / レーザー化学 / 縮重状態 / 超高速化学反応 / 非断熱動力学 / 励起状態化学 / 化学動力学 / 非断熱電子動力学 / 超高速化学反応動力学 / 超高縮重励起状態化学 / 励起状態化学反応 / 電荷分離 / 電子状態揺らぎ
Outline of Final Research Achievements

We have established basic theories to develop the beyond-Born-Oppenheimer chemistry and apply to explore novel chemical phenomena. The main results we have successfully studied include: 1) Mechanism of charge-separation dynamics and catalytic cycle of water splitting in Photo System II by Mn4CaO5 cluster in plants: We have also found what we call collision induced charge separation.2) Chemistry without potential energy surfaces: The dynamics in dense manifolds of quasi-degenerate electronic states has been scrutinized, in which the notion of neither adiabatic potential states nor potential energy surface lose their senses. A characteristic chemical bonding has been found in boron clusters, which we call the dynamical chemical bonds, based on what we call hyper-resonance.
3) Symmetry breaking in multi-dimensional nonadiabatic chemical dynamics: We have found a novel nonadiabatic interaction, which can distinguish right and left in molecular mirror symmetry.

Academic Significance and Societal Importance of the Research Achievements

本研究は、個別の社会的な問題を特定して解決を図るというよりは、化学・物質科学の新しい研究領域を開拓し、方法論を研ぎ澄まし、未知の概念・法則等を打ち建てようとするものである。しかし、化学や物質科学が、人類社会における物質的基盤をなし、生物学や薬学にまで広がる福利・厚生に基本的な役割を果たすことから、新しい化学領域を拓き、ひいては新しい物質の開発・発見につながることを通して、将来的に社会的貢献を為すものと考える。

Assessment Rating
Verification Result (Rating)

A

Assessment Rating
Result (Rating)

A: Progress in the research is steadily towards the initial goal. Expected research results are expected.

Report

(11 results)
  • 2020 Research Progress Assessment (Verification Result) ( PDF )
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report   Abstract(Research Progress Assessment) ( PDF )   Research Progress Assessment (Result) ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Abstract ( PDF )   Comments on the Screening Results ( PDF )   Annual Research Report
  • Research Products

    (105 results)

All 2020 2019 2018 2017 2016 2015 Other

All Journal Article (37 results) (of which Int'l Joint Research: 7 results,  Peer Reviewed: 37 results,  Open Access: 23 results,  Acknowledgement Compliant: 10 results) Presentation (66 results) (of which Int'l Joint Research: 29 results,  Invited: 26 results) Remarks (2 results)

  • [Journal Article] On the Elementary Chemical Mechanisms of Directional Proton Transfers: A Nonadiabatic Electron-Wavepacket Dynamics Study2019

    • Author(s)
      Kentaro Yamamoto and Kazuo Takatsuka,
    • Journal Title

      J. Phys. Chem. A

      Volume: 123 Issue: 19 Pages: 4125-4138

    • DOI

      10.1021/acs.jpca.9b01178

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Relativistic theory of electron-nucleus-radiation coupled dynamics in molecules: Wavepacket approach2019

    • Author(s)
      Kota Hanasaki and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 151 Issue: 8 Pages: 084102-084102

    • DOI

      10.1063/1.5109272

    • NAID

      120006716584

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Relativistic formalism of nonadiabatic electron-nucleus-radiation dynamics in molecules: Path-integral approach.2019

    • Author(s)
      Kota Hanasaki and Kazuo Takatsuka
    • Journal Title

      Phys. Rev. A

      Volume: 100 Issue: 5 Pages: 052501-052501

    • DOI

      10.1103/physreva.100.052501

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Binuclear Mn oxo complex as a self-contained photocatalyst in water-splitting cycle: Role of additional Mn oxides as a buffer of electrons and protons2019

    • Author(s)
      Kentaro Yamamoto and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 152 Issue: 2 Pages: 024115-024115

    • DOI

      10.1063/1.5139065

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Maupertuis-Hamilton least action principle in the space of variational parameters for Schroedinger dynamics; A dual time-dependent variational principle2019

    • Author(s)
      Kazuo Takatsuka
    • Journal Title

      J. Phys. Comm.

      Volume: 4 Pages: 035007-035007

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Charge separation and successive reconfigurations of electrons and protons driving water-splitting catalytic cycle with tetranuclear Mn oxo complex. On the mechanism of water splitting in PSII.2019

    • Author(s)
      Kentaro Yamamoto and Kazuo Takatsuka
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 22 Issue: 15 Pages: 7912-7934

    • DOI

      10.1039/d0cp00443j

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Modified AMBER force-field (FUJI) parameters for sulfated and phosphorylated tyrosine residues: Development and application to CCR5-derived peptide systems2019

    • Author(s)
      Yamashita Takefumi, Okajima Ryo, Miyanabe Kazuhiro, Tsumoto Kouhei
    • Journal Title

      AIP Conf. Proc.

      Volume: 2186 Pages: 030013-030013

    • DOI

      10.1063/1.5137924

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Convergence in LINE-1 nucleotide variations can benefit redundantly forming triplexes with lncRNA in mammalian X-chromosome inactivation2019

    • Author(s)
      Y. Matsuno, T. Yamashita, M. Wagatsuma and H. Yamakage
    • Journal Title

      Mobile DNA

      Volume: 10 Issue: 1 Pages: 33-33

    • DOI

      10.1186/s13100-019-0173-4

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A SNP in a Steroidogenic Enzyme Is Associated with Phenotypic Sex in Seriola Fishes2019

    • Author(s)
      T. Koyama, M. Nakamoto#, K. Morishima#, R. Yamashita#, T. Yamashita#, K. Sasaki, Y. Kuruma, N. Mizuno, M. Suzuki, K. Okada, R. Ieda, T. Uchino, S. Tasumi, S. Hosoya, S. Uno, J. Koyama, A. Toyoda, K. Kikuchi, T. Sakamoto
    • Journal Title

      Current Biology

      Volume: 29 Issue: 11 Pages: 1901-1909

    • DOI

      10.1016/j.cub.2019.04.069

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single-configuration adiabatic Born-Oppenheimer representation2019

    • Author(s)
      Rei Matsuzaki and Kazuo Takatsuka
    • Journal Title

      J. Comput. Chem

      Volume: 40 Issue: 1 Pages: 148-163

    • DOI

      10.1002/jcc.25557

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic and nuclear fluxes induced by quantum interference in the adiabatic and nonadiabatic dynamics in the Born-Huang representation.2019

    • Author(s)
      Rei Matsuzaki and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 150 Issue: 1 Pages: 014103-014103

    • DOI

      10.1063/1.5066571

    • NAID

      120006549325

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Chemical bonding and nonadiabatic electron wavepacket dynamics in densely quasi-degenerate excited state manifold of boron clusters.2019

    • Author(s)
      Yasuki Arasaki and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 150 Issue: 11 Pages: 114101-114101

    • DOI

      10.1063/1.5094149

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nonadiabatic nuclear and electronic quantum wavepacket dynamics2018

    • Author(s)
      Kazuo Takatsuka
    • Journal Title

      Chem. Phys.

      Volume: 515 Pages: 52-59

    • DOI

      10.1016/j.chemphys.2018.07.006

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab-initio calculation of femtosecond-time-resolved photoelectron spectra of NO2 after excitation to the A-band2018

    • Author(s)
      Andres Tehlar, Aaron von Conta,Yasuki Arasaki, Kazuo Takatsuka, and Hans Jakob Woerner
    • Journal Title

      J. Chem. Phys.

      Volume: 149 Issue: 3 Pages: 034307-034307

    • DOI

      10.1063/1.5029365

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet time-resolved photoelectron spectroscopy2018

    • Author(s)
      A. von Conta1, A. Tehlar, A. Schletter, Y. Arasaki, K. Takatsuka and H. J. Woerner
    • Journal Title

      Nature Comm.

      Volume: 9 Issue: 1 Pages: 3162-3162

    • DOI

      10.1038/s41467-018-05292-4

    • NAID

      120006510271

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Efficiency Strategy for Peptide Design: a Comparative Study on All-atom, Coarse-grained, and Machine Learning Approaches2018

    • Author(s)
      T. Yamashita, R. Okajima, and N. Shoji
    • Journal Title

      AIP Conf. Proc.

      Volume: 2040 Pages: 020014-020014

    • DOI

      10.1063/1.5079056

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multiplicity in Long Noncoding RNA Biomedical Sciences2018

    • Author(s)
      3.R. Kurokawa, R. Komiya, T. Oyoshi, Y. Matsuno, H. Tani, M. Katahira, K. Hitachi, Y. Iwashita, T. Yamashita, K. Kondo, R. Yoneda, Y. Yamaoki, N. Ueda, T. Mashima, N. Kobayashi, T. Nagata, A. Kiyoishi, M. Miyake, F. Kano, M. Murata1, N. Hamad, K. Sasaki, N. Shoji
    • Journal Title

      Biomedical Sciences

      Volume: 4 Issue: 2 Pages: 18-23

    • DOI

      10.11648/j.bs.20180402.11

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Tyrosine sulfation restricts the conformational ensemble of a flexible peptide, strengthening the binding affinity for an antibody2018

    • Author(s)
      K. Miyanabe, T. Yamashita, Y. Abe, H. Akiba, Y. Takamatsu, M. Nakakido, T. Hamakubo, T. Ueda, JMM. Caaveiro, and K. Tsumoto
    • Journal Title

      Biochemistry

      Volume: 57 Issue: 28 Pages: 4177-4185

    • DOI

      10.1021/acs.biochem.8b00592

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Toward rational antibody design: recent advancements in molecular dynamics simulations2018

    • Author(s)
      T. Yamashita
    • Journal Title

      Int. Immunol.

      Volume: 30 Issue: 4 Pages: 133-140

    • DOI

      10.1093/intimm/dxx077

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Collision induced charge separation in ground-state water splitting dynamics2018

    • Author(s)
      Kentaro Yamamoto and Kazuo Takatsuka
    • Journal Title

      PCCP,

      Volume: 20 Issue: 17 Pages: 12229-12240

    • DOI

      10.1039/c8cp00520f

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adiabatic and nonadiabatic dynamics in classical mechanics for coupled fast and slow modes: sudden transition caused by the fast mode against the slaving principle.2018

    • Author(s)
      Kazuo Takatsuka
    • Journal Title

      Mol. Phys.

      Volume: published on line Issue: 19-20 Pages: 6708-6725

    • DOI

      10.1080/00268976.2018.1430389

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nonadiabatic electron wavepacket dynamics behind molecular autoionization.2018

    • Author(s)
      Takahide Matsuoka and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 148 Issue: 1 Pages: 014106-014106

    • DOI

      10.1063/1.5000293

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theory of molecular nonadiabatic electron dynamics in condensed phases.2017

    • Author(s)
      Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 147 Issue: 17 Pages: 174102-174102

    • DOI

      10.1063/1.4993240

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Time-resolved photoelectron signals from bifurcating electron wavepackets propagated across conical intersection in path-branching dynamics.2017

    • Author(s)
      Yasuki Arasaki and Kazuo Takatsuka
    • Journal Title

      Chem. Phys.

      Volume: 493 Pages: 42-48

    • DOI

      10.1016/j.chemphys.2017.06.008

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] n Ensemble Docking Calculation of Lysozyme and HyHEL-10: Insight into the Binding Mechanism2017

    • Author(s)
      T. Yamashita and Y. Takamatsu,
    • Journal Title

      AIP Conf. Proc.

      Volume: 1906 Pages: 030022-030022

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Chemical modification of conical intersections in photoisomerization dynamics of butadiene derivatives.2017

    • Author(s)
      Hiroki Ichikawa and Kazuo Takatsuka,
    • Journal Title

      J. Phys. Chem. A

      Volume: 121 Issue: 5 Pages: 315-325

    • DOI

      10.1002/cphc.201601237

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Lorentz-like force emerging from kinematic interactions between electrons and nuclei in molecules. A quantum mechanical origin of symmetry breaking that can trigger molecular chirality.2017

    • Author(s)
      Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 146 Issue: 8

    • DOI

      10.1063/1.4976976

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Dynamical mechanism of charge separation by photoexcited generation of proton-electron pairs in organic molecular systems. A nonadiabatic electron wavepacket dynamics study.2016

    • Author(s)
      Kentaro Yamamoto, Kazuo Takatsuka,
    • Journal Title

      Chemical Physics

      Volume: 475 Issue: 16 Pages: 39-53

    • DOI

      10.1063/1.4947302

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Real-time observation of wavepacket bifurcation on nonadiabatically coupled field-dressed potential energy curves by means of spectrogram of induced photon-emission from molecules driven by CW laser.2016

    • Author(s)
      Yuta Mizuno, Yasuki Arasaki, and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Issue: 18 Pages: 1843051-11

    • DOI

      10.1063/1.4966965

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Dynamics of photoionization from molecular electronic wavepacket states in intense pulse laser fields: A nonadiabatic electron wavepacket study.2016

    • Author(s)
      Takahide Matsuoka and Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 146 Issue: 13 Pages: 1341141-14

    • DOI

      10.1063/1.4979672

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Towards Physical Understanding of Molecular Recognition in the Cell: Recent Evolution of Molecular Dynamics Techniques and Free Energy Theories2016

    • Author(s)
      Takefumi Yamashita
    • Journal Title

      Biomedical Sciences

      Volume: 2 Pages: 34-47

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Molecular dynamics analysis to evaluate docking pose prediction2016

    • Author(s)
      Takako Sakano, Md. Iqbal Mahmood, Takefumi Yamashita*, and Hideaki Fujitani
    • Journal Title

      Biophysics and Physicobiology

      Volume: 13 Issue: 0 Pages: 181-194

    • DOI

      10.2142/biophysico.13.0_181

    • NAID

      130005165376

    • ISSN
      2189-4779
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Stark-assisted quantum confinement of wavepackets. A coupling of nonadiabatic interaction and CW-laser2016

    • Author(s)
      Y. Arasaki, Y. Mizuno, S. Scheit, K. Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 144 Issue: 4

    • DOI

      10.1063/1.4940341

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Classical and semiclassical dynamics in statistical environments with a mixed dynamical and statistical representation2016

    • Author(s)
      K. Takatsuka, K. Matsumoto
    • Journal Title

      PCCP

      Volume: 18 Issue: 3 Pages: 1771-1785

    • DOI

      10.1039/c5cp06161j

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] A perturbation theoretic approach to the Riccati equation for the Floquet energies, spectral intensities, and cutoff energy of harmonic generation in photoemission from nonadiabatic electron-transfer dynamics driven by infrared CW laser fields2016

    • Author(s)
      Yuta Mizuno, Yasuki Arasaki, Kazuo Takatsuka
    • Journal Title

      J. Chem. Phys.

      Volume: 144 Issue: 2

    • DOI

      10.1063/1.4939580

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] An Electron Dynamics Mechanism of Charge Separation in the Initial-Stage Dynamics of Photoinduced Water Splitting in X_Mn_Water (X=OH, OCaH) and Electron-Proton Acceptors2015

    • Author(s)
      Kentaro Yamamoto, Kazuo Takatsuka
    • Journal Title

      ChemPhysChem.

      Volume: 16 Issue: 12 Pages: 2534-2537

    • DOI

      10.1002/cphc.201500416

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Nonadiabatic electron wavepacket study on symmetry breaking dynamics of the low-lying excited states of cyclic-B42015

    • Author(s)
      Zhong-wei Li, Takehiro Yonehara, Kazuo Takatsuka
    • Journal Title

      Chem. Phys.

      Volume: 464 Pages: 14-25

    • DOI

      10.1016/j.chemphys.2015.10.012

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] 分子動力学シミュレーションを用いた抗体設計の可能性: ”動き”に含まれる親和性のエッセンス2020

    • Author(s)
      山下雄史
    • Organizer
      第414回CBI学会講演会「実験と計算化学を用いた抗体医薬設計の最近の進展」
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Recent progress in the theory of nonadiabatic chemical reactions; From nuclear wavepacket to electron dynamics2019

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Quantum Reactive Scattering 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-domain quantum chemistry beyond the Born-Oppenheimer paradigm2019

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] A Chemical Mechanism of Unidirectional Proton Transfers Driven by Coupled Proton and Electron-Wavepacket Transfers2019

    • Author(s)
      Kentaro Yamamoto and Kazuto Takatsuka
    • Organizer
      Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Effects of alanine substitution on antigen-antibody interaction: A molecular dynamics study2019

    • Author(s)
      Takefumi Yamashita
    • Organizer
      International Congress on Pure & Applied Chemistry (ICPAC) Yangon 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Effect of the interfacial water molecule on the antigen-antibody interaction: A molecular dynamics study2019

    • Author(s)
      Takefumi Yamashita
    • Organizer
      15th International Conference of Computational Methods in Sciences and Engineering (CC symposium of ICCMSE 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 花崎 浩太、高塚 和夫2019

    • Author(s)
      相対論的な電子‐核結合動力学の定式化
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 一方向的なプロトン移動の化学的な機構について: 非断熱電子動力学による研究2019

    • Author(s)
      山本憲太郎,高塚和夫
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] パラメータ空間上の(分子)量子動力学:量子力学的時間依存変分法について2019

    • Author(s)
      高塚和夫
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 分子における相対論的電子動力学の定式化2019

    • Author(s)
      花崎 浩太、高塚 和夫
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 二核Mn錯体に触媒される光水分解サイクルについて: 追加のMn酸化物の電子-プロトンバッファとしての役割2019

    • Author(s)
      山本憲太郎,高塚和夫
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] アラニン置換による抗体親和性の向上のメカニズム“Mechanism of antibody-affinity enhancement through alanine-substitution”2019

    • Author(s)
      山下雄史
    • Organizer
      日本生物物理学会年会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 分子動力学シミュレーションでせまるタンパク質間相互作用 “Molecular dynamics simulations reveal the protein-protein interaction mechanism”2019

    • Author(s)
      山下雄史
    • Organizer
      シンポジウム「化学反応経路探索のニューフロンティア2019」
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 高精度な分子動力学シミュレーションの為の分子間相互作用モデルの改良2019

    • Author(s)
      佐々木皓平・山下雄史
    • Organizer
      日本化学会年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 粗視化モデルを用いたエポキシ樹脂の物性値と分子構造の関係性についての解析2019

    • Author(s)
      庄司直幸・山下雄史
    • Organizer
      日本化学会年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Recent Progress in Nonadiabatic Electron Wavepacket Dynamics2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Mini-workshop on nonadiabatic chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nonadiabatic phenomena: From wavepacket bifurcation to machinery behind biochemical dynamics2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      International Conference on Nonadiabatic Dynamics (ICND 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Jahn-Teller, Hellmann-Feynman, 多次元非断熱動力学2018

    • Author(s)
      高塚和夫
    • Organizer
      理論化学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Hyper-resonanceあるいは動的化学結合; 新しい化学結合様態2018

    • Author(s)
      新崎康樹,高塚和夫
    • Organizer
      分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 非断熱過程における電子と原子核のフラックス2018

    • Author(s)
      松崎 黎,高塚 和夫
    • Organizer
      理論化学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 一方向的なプロトン移動の化学的な機構について: 非断熱電子動力学による研究2018

    • Author(s)
      山本憲太郎,高塚和夫
    • Organizer
      第16回京都大学福井謙一記念研究センターシンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] 生物系に見られる一方向的なプロトンおよび電子移動の化学的な機構について2018

    • Author(s)
      山本憲太郎,高塚和夫
    • Organizer
      分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 電子の往復運動に駆動されるプロトンポンプの化学的な機構について: 非断熱電子動力学による解析2018

    • Author(s)
      山本憲太郎,高塚和夫
    • Organizer
      理論化学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子動力学計算を用いた抗原抗体界面に存在する塩橋の安定性を決定する要因の研究2018

    • Author(s)
      岡島亮,山下雄史
    • Organizer
      分子科学討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 高精度な分子動力学計算のための静電相互作用パラメータの検討2018

    • Author(s)
      佐々木皓平・山下雄史
    • Organizer
      日本化学会年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 粗視化モデルにおけるエポキシ樹脂のネットワーク構造と物性値の関係2018

    • Author(s)
      庄司直幸・山下雄史
    • Organizer
      高分子討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 粗視化モデルにおけるエポキシ樹脂の分子構造と物性値の関係2018

    • Author(s)
      庄司直幸・山下雄史
    • Organizer
      分子シミュレーション討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Time-Domain Quantum Chemistry2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Nonadiabatica2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electron Dynamics in Chemical Reactions: Time-Domain Quantum Chemistry2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Mizushima-Raman Lecture, CRSI,
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Science beyond the Born-Oppenheimer Paradigm2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Sadhan Basu Memorial Lecture, IACS
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nonadiabatic electron dynamics in chemical reactions: Basic theory for chemical reactions in the age of real-time observation2018

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      APCTCC8. Mumbai
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Photocatalytic cycle of water splitting with small manganese oxides and the roles of water cluster as a direct resource of oxygen molecules2018

    • Author(s)
      Kentaro, Kazuo Takatsuka
    • Organizer
      Sanibel Symposium, Florida
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Science of Nonadiabatic Electron Wavepackets: Trying to bridge between ultrafast nonadiabatic dynamics and chemistry2017

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      The 77th Okazaki Conference Series
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県岡崎市)
    • Year and Date
      2017-03-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Semiclassical computation of photoelectron signals from conical intersection dynamics2017

    • Author(s)
      新崎康樹,高塚和夫
    • Organizer
      The 77th Okazaki Conference Series
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県岡崎市)
    • Year and Date
      2017-03-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Photodynamical electron-wavepacket mechanism of water-splitting catalyzed by manganese oxides involving hydrogen-bond network2017

    • Author(s)
      Kentaro Yamamoto, Kazuo Takatsuka
    • Organizer
      The 77th Okazaki Conference Series
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県岡崎市)
    • Year and Date
      2017-03-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Dynamics of photoionization from molecular electronic wavepacket states in intense pulse laser fields2017

    • Author(s)
      Takahide Matsuoka, Kazuo Takatsuka
    • Organizer
      第77回岡崎コンファレンス
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県岡崎市)
    • Year and Date
      2017-03-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Chemistry of nonadiabatic electron flow: Symmetry Breaking in Chemical Reactions Kazuo Takatsuka2017

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      GAMESS7557
    • Place of Presentation
      Kauai, Hawaii, USA
    • Year and Date
      2017-01-16
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Dynamics Analysis of Protein Complex Structures2017

    • Author(s)
      Takefumi Yamashita
    • Organizer
      10th International Conference on Computational Physics
    • Place of Presentation
      Macau, China
    • Year and Date
      2017-01-16
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Auger Decay Process in Water Molecule: A Nonadiabatic Electron Dynamics Treatment2017

    • Author(s)
      Takahide Matsuoka and Kazuo
    • Organizer
      2nd_International_Symposium_on_Attosecond_Science, Riken
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Science of Nonadiabatic Electron Wavepackets: Trying to bridge between ultrafast nonadiabatic dynamics and chemistry2017

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Okazaki Conference, Okazaki
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] A Molecular Dynamics Study on Antigen-Antibody Recognition2017

    • Author(s)
      Takefumi Yamashita,
    • Organizer
      13th International Conference of Computational Methods in Sciences and Engineering, Greece
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Beyond semiclassics for heavy particle dynamics in chemical reactions2017

    • Author(s)
      Satoshi Takahashi
    • Organizer
      International Symposium: Computational Chemistry, Greece
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 古典動力学における時間階層性と非断熱過程-隷従原理と隷従者の反乱-2017

    • Author(s)
      高塚和夫
    • Organizer
      分子科学討論会,東北大学
    • Related Report
      2017 Annual Research Report
  • [Presentation] 高強度レーザー中の非断熱電子波束の対称性の破れについて2017

    • Author(s)
      松岡貴英,高塚和夫
    • Organizer
      分子科学討論会,東北大学
    • Related Report
      2017 Annual Research Report
  • [Presentation] 生物系から着想を得た単純な系における衝突誘起の逐次的な電子移動; 非断熱の電子波束による研究2017

    • Author(s)
      山本 憲太郎,高塚和夫
    • Organizer
      分子科学討論会,東北大学
    • Related Report
      2017 Annual Research Report
  • [Presentation] 配位空間の幾何学と量子波束ダイナミクス2017

    • Author(s)
      高橋 聡,高塚 和夫
    • Organizer
      分子科学討論会,東北大学
    • Related Report
      2017 Annual Research Report
  • [Presentation] 水分子のイオン化の背景にある非断熱電子動力学:Auger電子と高強度レーザーによる光電子について2017

    • Author(s)
      松岡貴英,高塚和夫
    • Organizer
      第20回理論化学討論会, 京都
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子波束動力学的な電荷分離の機構によって駆動されるMn酸化物中の水の光分解サイクル2017

    • Author(s)
      山本 憲太郎,高塚 和夫
    • Organizer
      第20回理論化学討論会, 京都
    • Related Report
      2017 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるタンパク質の分子認識の研究:分子デザインへの挑戦2017

    • Author(s)
      山下雄史
    • Organizer
      量子系分子科学セミナー(理化学研究所計算科学研究機構)
    • Related Report
      2017 Annual Research Report
  • [Presentation] On Quantitative Understanding on Antigen-Antibody Interaction through All-atom Molecular Dynamics Simulations2017

    • Author(s)
      Takefumi Yamashita
    • Organizer
      3rd Symposium on Biophysics Postgraduate Research in Hong Kong
    • Place of Presentation
      Hong Kong, China
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum Chemistry beyond the Born-Oppenheimer Approximation2016

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
    • Place of Presentation
      福井謙一記念研究センタ―,京都大学
    • Year and Date
      2016-10-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 光化学系IIにおける水分解の初期段階の機構について; Y字型Coupled Proton-Electron Transfer2016

    • Author(s)
      Kentaro Yamamoto, Kazuo Takatsuka
    • 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 (神戸市東灘区)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 強光子場中多原子分子の電離過程における非断熱電子動力学2016

    • Author(s)
      松岡貴英,高塚和夫
    • 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 (神戸市東灘区)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 溶媒中の電子移動の非断熱電子動力学: Marcus理論の分子論2016

    • Author(s)
      高塚和夫
    • Organizer
      第19理論化学討論会
    • Place of Presentation
      早稲田大学 (東京都新宿区)
    • Year and Date
      2016-05-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] Photochemical mechanism of charge separation taken out of water molecule2016

    • Author(s)
      Kentaro Yamamoto, Kazuo Takatsuka
    • Organizer
      第19理論化学討論会
    • Place of Presentation
      早稲田大学 (東京都新宿区)
    • Year and Date
      2016-05-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] 強レーザー場中の励起分子からのイオン化過程の非断熱電子動力学2016

    • Author(s)
      松岡貴英,高塚和夫
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      早稲田大学 (東京都新宿区)
    • Year and Date
      2016-05-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] Progress in the theory of nonadiabatic electron dynamics2016

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      APTCC7
    • Place of Presentation
      Kaohsiung,Taiwan
    • Year and Date
      2016-01-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Coupled electronic and nuclear dynamics in excited states2015

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      The 2015 International Chemical Congress of Pacific Basin Societies (PACIFICHEM)
    • Place of Presentation
      Honolulu,Hawaii, USA
    • Year and Date
      2015-12-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Beyond semiclassics for heavy particle dynamics in chemical reactions2015

    • Author(s)
      Satoshi Takahashi, Kazuo Takatsuka
    • Organizer
      The 2015 International Chemical Congress of Pacific Basin Societies (PACIFICHEM)
    • Place of Presentation
      Honolulu,Hawaii, USA
    • Year and Date
      2015-12-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Exploration of chemical reactions driven by non-adiabatic electron wave packets created2015

    • Author(s)
      Takehiro Yonehara, Kazuo Takatsuka
    • Organizer
      The 2015 International Chemical Congress of Pacific Basin Societies (PACIFICHEM)
    • Place of Presentation
      Honolulu,Hawaii, USA
    • Year and Date
      2015-12-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 力学と統計力学の混合表示による凝縮相反応論の試み:エントロピー汎関数による枠組み2015

    • Author(s)
      高塚和夫
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学 (東京都目黒区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] ホウ素クラスターを媒体とした 外場駆動化学反応改変と電子動力学2015

    • Author(s)
      米原丈博, 高塚和夫
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学 (東京都目黒区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 連続外場で駆動された擬交差系からの発光と波束の空間束縛の振動量子波束動力学計算による研究2015

    • Author(s)
      新崎康樹, 高塚和夫
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学 (東京都目黒区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] X-Mn-Water (X=OH, OCaH) と電子-プロトン受容体系における水の光分解の初期段階の電荷分離の電子動力学的メカニズム2015

    • Author(s)
      山本憲太郎, 高塚和夫
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学 (東京都目黒区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 経路と波動と量子位相2015

    • Author(s)
      高塚和夫
    • Organizer
      SRPS2015
    • Place of Presentation
      品川区立総合区民会館(東京都,品川区)
    • Year and Date
      2015-09-15
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Science of nonadiabatic transitions and electron dynamics2015

    • Author(s)
      Kazuo Takatsuka
    • Organizer
      Theoretical Challenges in Small Molecule Dynamics (The 15th ICQC Meeting)
    • Place of Presentation
      Dalian, China
    • Year and Date
      2015-06-02
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Remarks] 高塚研究室

    • URL

      http://mns2.fukui.kyoto-u.ac.jp/

    • Related Report
      2019 Annual Research Report
  • [Remarks] 高塚研究室

    • URL

      http://http://mns2.fukui.kyoto-u.ac.jp/

    • Related Report
      2017 Annual Research Report

URL: 

Published: 2015-06-03   Modified: 2023-10-16  

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