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Theory and simulation of biological energy transfer and conversion processes involving π-electron systems

Planned Research

Project AreaEmergence of highly elaborated pai-space and its function
Project/Area Number 20108017
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionKyoto University

Principal Investigator

ANDO Koji  京都大学, 大学院・理学研究科, 准教授 (90281641)

Project Period (FY) 2008 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥31,460,000 (Direct Cost: ¥24,200,000、Indirect Cost: ¥7,260,000)
Fiscal Year 2012: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2011: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2010: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2009: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2008: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Keywords電子移動 / プロトンポンプ / エネルギー変換 / 生体分子 / 量子動力学
Research Abstract

To elucidate microscopic mechanism of long-distance electron transfer reaction in proteins, that play key roles in biological energy transfers, a new method has been developed to analyze electron transfer pathways based on large-scale first-principles electronic structure calculations, and applied to electron transfers in photosynthetic reaction centers. Progress has been also made in the analysis of collective dielectric phase transitions in proton-transfer organic molecular crystals and development of quantum wave packet simulation method for proton dynamics.

Report

(7 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report   Self-evaluation Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (111 results)

All 2013 2012 2011 2010 2009

All Journal Article (24 results) (of which Peer Reviewed: 24 results) Presentation (85 results) (of which Invited: 6 results) Book (2 results)

  • [Journal Article] Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone2013

    • Author(s)
      Hiroki Otaki and Koji Ando
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 113 Issue: 3 Pages: 386-392

    • DOI

      10.1002/qua.24058

    • NAID

      120005853252

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantal Molecular Dynamics Simulations of Hydrogen-Bond Dynamics in Liquid Water using, Spherical Gaussian Wave Packets2013

    • Author(s)
      Junichi Ono, Kim Hyeon-Deuk, and Koji Ando
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 113 Pages: 356-365

    • DOI

      10.1016/j.cplett.2012.02.073

    • NAID

      120005853251

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron wave packet modeling of chemical bonding: Floating and breathing minimal packets with perfect-pairing valence-bond spin coupling2012

    • Author(s)
      K. Ando
    • Journal Title

      Chemical Physics Letters

      Volume: 523 Pages: 134-138

    • DOI

      10.1016/j.cplett.2011.12.019

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center2012

    • Author(s)
      Nishioka and Koji Ando
    • Journal Title

      Journal of Physical Chemistry B

      Volume: 116 Issue: 43 Pages: 12933-12945

    • DOI

      10.1021/jp3062948

    • NAID

      120005868494

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multidimensional Gaussian wave packets2012

    • Author(s)
      Junichi Ono and Koji Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 137 Issue: 17

    • DOI

      10.1063/1.4762840

    • NAID

      120005025027

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Intermolecular diatomic energies of a hydrogen dimer with non-Born-Oppenheimer nuclear and electron wave packets2012

    • Author(s)
      Kim Hyeon-Deuk and Koji Ando
    • Journal Title

      Chemical Physics Letters

      Volume: 532 Issue: 3 Pages: 124-130

    • DOI

      10.1002/qua.24146

    • NAID

      120004025592

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method2011

    • Author(s)
      Nishioka and K. Ando
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 13 Issue: 15 Pages: 7043-7059

    • DOI

      10.1039/c0cp01051k

    • NAID

      120005893545

    • Related Report
      2012 Final Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid2011

    • Author(s)
      T. Joutsuka and K. Ando
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 115 Issue: 5 Pages: 678-684

    • DOI

      10.1021/jp108413p

    • NAID

      120005853259

    • Related Report
      2012 Final Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydration Structure in Dilute Hydrofluoric Acid2011

    • Author(s)
      T. Joutsuka and K. Ando
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 115 Issue: 5 Pages: 671-677

    • DOI

      10.1021/jp108147e

    • NAID

      120005853258

    • Related Report
      2012 Final Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation2011

    • Author(s)
      H. Otaki and K. Ando
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 13 Issue: 22 Pages: 10719-10728

    • DOI

      10.1039/c1cp20264b

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach2011

    • Author(s)
      H. Nishioka and K. Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 134 Issue: 20

    • DOI

      10.1063/1.3594100

    • NAID

      120005853261

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational spectroscopy and relaxation of an anharmonic oscillator coupled to harmonic bath2011

    • Author(s)
      T.Joutsuka、K.Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 134 Issue: 20

    • DOI

      10.1063/1.3594093

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydration Structure in Dilute Hydrofluoric Acid2011

    • Author(s)
      T.Joutsuka, K.Ando
    • Journal Title

      Journal of Physical Chemistry A Vol.115

      Pages: 671-677

    • NAID

      120005853258

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid2011

    • Author(s)
      T.Joutsuka, K.Ando
    • Journal Title

      Journal of Physical Chemistry A Vol.115

      Pages: 678-684

    • NAID

      120005853259

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method2011

    • Author(s)
      H.Nishioka, K.Ando
    • Journal Title

      Physical Chemistry Chemical Physics Vol.13

      Pages: 7043-7059

    • NAID

      120005893545

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Quantum effects of hydrogen atoms on the dynamical rearrangement of hydrogen-bond networks in water2010

    • Author(s)
      K. Hyeon-Deuk and K. Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 132 Issue: 16

    • DOI

      10.1063/1.3397809

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins2010

    • Author(s)
      K. Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 133 Issue: 17

    • DOI

      10.1063/1.3495983

    • NAID

      120002723146

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins2010

    • Author(s)
      K.Ando
    • Journal Title

      Journal of Chemical Physics Vol.133

    • NAID

      120002723146

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins2010

    • Author(s)
      K.Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: 133

    • NAID

      120002723146

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum effects of hydrogen atoms on the dynamical rearrangement of hydrogen-bond networks in water2010

    • Author(s)
      K.Hyeon-Deuk, K.Ando
    • Journal Title

      Journal of Chemical Physics 132

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantal valence-bond wavepacket description of chemical bonding2009

    • Author(s)
      K. Ando
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: Vol.823 Issue: 8 Pages: 975-983

    • DOI

      10.1246/bcsj.82.975

    • NAID

      10025126990

    • Related Report
      2012 Final Research Report 2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach2009

    • Author(s)
      K. Hyeon-Deuk and K. Ando
    • Journal Title

      Journal of Chemical Physics

      Volume: Vol.131 Issue: 6

    • DOI

      10.1063/1.3200937

    • NAID

      120001822421

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantal valence-bond wavepacket description of chemical bonding2009

    • Author(s)
      K.Ando
    • Journal Title

      Bulletin of the Chemical Society of Japan 82

      Pages: 975-983

    • NAID

      10025126990

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach2009

    • Author(s)
      K.Hyeon-Deuk, K.Ando
    • Journal Title

      Journal of Chemical Physics 131

    • NAID

      120001822421

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] 量子モンテカルロ法を用いた水素結合性分子結晶における 誘電相転移と同位体効果の研究2013

    • Author(s)
      大滝大樹, 安藤耕司
    • Organizer
      高次π空間の創発と機能開発 第9回公開シンポジウム
    • Place of Presentation
      シーサイドホテル舞子ビラ神戸
    • Year and Date
      2013-03-13
    • Related Report
      2012 Annual Research Report
  • [Presentation] 第一原理電子状態計算を用いた電子移動経路解析2013

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Organizer
      高次π空間の創発と機能開発 第9回公開シンポジウム
    • Place of Presentation
      シーサイドホテル舞子ビラ神戸
    • Year and Date
      2013-03-13
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electron Wave Packet Modeling of Chemical Bonding2013

    • Author(s)
      Koji Ando
    • Organizer
      Symposium of Quantum and Classical Dissipative Dynamics
    • Place of Presentation
      分子科学研究所
    • Year and Date
      2013-03-07
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water2012

    • Author(s)
      安藤耕司,
    • Organizer
      Workshop on Structure and Dynamics of Water in Gas, Liquid and Solid Phases
    • Place of Presentation
      台湾大学・中央研究院原子興分子科学研究所
    • Year and Date
      2012-11-28
    • Related Report
      2012 Final Research Report
  • [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water2012

    • Author(s)
      Koji Ando
    • Organizer
      Workshop on Structure and Dynamics of Water in Gas, Liquid and Solid Phases
    • Place of Presentation
      台湾大学 中央研究院原子興分子科学研究所
    • Year and Date
      2012-11-28
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Electron Transfer Pathway Analysis in Biomolecules2012

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Organizer
      高次π空間の創発と機能開発第4回国際シンポジウム
    • Place of Presentation
      浜名湖ロイヤルホテル
    • Year and Date
      2012-11-13
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electron Transfer Pathway Analysis in Bacterial Photosynthetic Reaction Center2012

    • Author(s)
      Hirotaka Kitoh-Nishioka, Koji Ando
    • Organizer
      日本生物物理学会年会
    • Place of Presentation
      名古屋大
    • Year and Date
      2012-09-24
    • Related Report
      2012 Final Research Report
  • [Presentation] Electron Transfer Pathway Analysis in Bacterial Photosynthetic Reaction Center2012

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Organizer
      第50回日本生物物理学会年会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] 光合成バクテリア反応中心における電子トンネル移動機構2012

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京大学本郷キャンパス
    • Year and Date
      2012-09-18
    • Related Report
      2012 Annual Research Report
  • [Presentation] 電子とプロトンのダイナミクス2012

    • Author(s)
      安藤耕司
    • Organizer
      CMSI第一部会「新物質新量子相の基礎科学」 夏の学校
    • Place of Presentation
      タカミヤビレッジホテル樹林(山形県蔵王)
    • Year and Date
      2012-08-20
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 光合成バクテリア反応中心の電子移動経路解析2012

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Organizer
      高次π空間の創発と機能開発 第8回公開シンポジウム
    • Place of Presentation
      石川県加賀市ホテルアローレ
    • Year and Date
      2012-07-19
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electron transfer pathway analysis in large biomolecules2012

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Organizer
      China-Japan-Korea Tripartite Workshop on Theoretical and Computational Chemistry
    • Place of Presentation
      北京大学
    • Year and Date
      2012-07-19
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Electron transfer pathway analysis in large biomolecules2012

    • Author(s)
      Hirotaka Kitoh-Nishioka and Koji Ando
    • Organizer
      ISSP-CMSI international symposium on MAterial Simulation in Petaflops era (MASP2012)
    • Place of Presentation
      東京大学物性研究所
    • Year and Date
      2012-07-12
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water2012

    • Author(s)
      安藤耕司,
    • Organizer
      2012 Workshop on Exploring the Structures and Dynamics of Water at Interfaces
    • Place of Presentation
      台湾大学・中央研究院原子興分子科学研究所
    • Year and Date
      2012-06-23
    • Related Report
      2012 Final Research Report
  • [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water2012

    • Author(s)
      Koji Ando
    • Organizer
      2012 Workshop on Exploring the Structures and Dynamics of Water at Interfaces
    • Place of Presentation
      台湾大学 中央研究院原子興分子科学研究所
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Floating and Breathing Minimal Electron Wave Packet Modeling of Chemical Bonding2012

    • Author(s)
      Koji Ando
    • Organizer
      第28回化学反応討論会
    • Place of Presentation
      九州大学筑紫キャンパス
    • Year and Date
      2012-06-06
    • Related Report
      2012 Annual Research Report
  • [Presentation] FMO-LCMO 法を用いた長距離電子移動反応の理論的研究II2012

    • Author(s)
      Hirotaka Kitoh-Nishioka, Koji Ando
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市福祉プラザ
    • Year and Date
      2012-05-25
    • Related Report
      2012 Final Research Report
  • [Presentation] FMO-LCMO法を用いた長距離電子移動反応の理論的研究II2012

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市福祉プラザ
    • Year and Date
      2012-05-24
    • Related Report
      2012 Annual Research Report
  • [Presentation] 浮動幅可変ガウス波束と原子価結合法による化学結合の記述2012

    • Author(s)
      安藤耕司
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台市福祉プラザ
    • Year and Date
      2012-05-24
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electron Wave Packet Modeling of Chemical Bonding2012

    • Author(s)
      Koji Ando
    • Organizer
      JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems
    • Place of Presentation
      名古屋大学
    • Year and Date
      2012-05-11
    • Related Report
      2012 Annual Research Report 2012 Final Research Report
  • [Presentation] Fragment Molecular Orbital Study on Electron Tunneling Mechanism of Electron Transfer Reaction from Heme c-559 to Photo-oxidized Special Pair P960+ in Bacterial Photosynthetic Reaction Center2012

    • Author(s)
      Hirotaka Kitoh-Nishioka, Koji Ando
    • Organizer
      JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems
    • Place of Presentation
      名古屋大学
    • Year and Date
      2012-05-10
    • Related Report
      2012 Annual Research Report 2012 Final Research Report
  • [Presentation] Enhancement of dipole moment in hydrogen-bonded molecular crystal 5-bromo-9-hydroxyphenalenone: Computational study2012

    • Author(s)
      Hiroki Otaki, Koji Ando
    • Organizer
      NTHU-KAIST-KYOTO junior chemist symposium
    • Place of Presentation
      National Tsing Hua University
    • Year and Date
      2012-02-15
    • Related Report
      2012 Final Research Report
  • [Presentation] Enhancement of dipole moment in hydrogen-bonded molecular crystal 5-bromo-9-hydroxyphenalenone : Computational study2012

    • Author(s)
      大滝大樹, 安藤耕司
    • Organizer
      NTHU-KAIST-KYOTO junior chemist symposium
    • Place of Presentation
      National Tsing Hua University
    • Year and Date
      2012-02-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] Atoms-in-Molecules Analysis of Dipole Moment Enhancement in Hydrogen-Bonded Molecular Crystal 5-Bromo-9-hydroxyphenalenone2012

    • Author(s)
      大滝大樹, 安藤耕司
    • Organizer
      第9回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2012-01-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] 電子とプロトンのダイナミクス2012

    • Author(s)
      安藤耕司,
    • Organizer
      CMSI第1部会「新物質新量子相の基礎科学」夏の学校
    • Place of Presentation
      タカミヤビレッジホテル樹林(山形県蔵王)
    • Related Report
      2012 Final Research Report
  • [Presentation] Electron transfer pathway analysis in large biomolecules2012

    • Author(s)
      Hirotaka Kitoh-Nishioka, Koji Ando
    • Organizer
      China-Japan-Korea Tripartite Workshop on Theoretical and computational Chemistry
    • Place of Presentation
      北京大学(中国)
    • Related Report
      2012 Final Research Report
  • [Presentation] 光合成細菌反応中心の電子トンネル移動経路解析2012

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Organizer
      第20回光合成の色素系と反応中心に関するセミナー
    • Place of Presentation
      大阪大学豊中キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] The effect of intermolecular interactions on dielectric properties in hydrogen-bonded molecular crystal 5-X-9-hydroxyphenalenone (X=Br, I, Methyl)2011

    • Author(s)
      Hiroki Otaki, Koji Ando
    • Organizer
      New Zealand Institute of Chemistry Conference 2011
    • Place of Presentation
      The University of Waikato
    • Year and Date
      2011-11-29
    • Related Report
      2012 Final Research Report
  • [Presentation] The effect of intermolecular interactions on dielectric properties in hydrogen-bonded molecular crystal 5-X-9-hydroxyphenalenone (X=Br, I, Methyl)2011

    • Author(s)
      大滝大樹, 安藤耕司
    • Organizer
      New Zealand Institute of Chemistry Conference 2011
    • Place of Presentation
      The University of Waikato
    • Year and Date
      2011-11-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] 楕円状ガウス波束を用いた水の準量子的分子動力学シミュレーション:水素結合の組み換えに伴う核の量子揺らぎのメカニズム2011

    • Author(s)
      小野 純一, 安藤 耕司
    • 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
    • Year and Date
      2011-09-23
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] プロトン移動性分予結晶5-ブロモ-9-ヒドロキシフェナレノンにおける誘電物性の理論的研究2011

    • Author(s)
      大滝大樹, 安藤耕司
    • 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
    • Year and Date
      2011-09-20
    • Related Report
      2011 Annual Research Report
  • [Presentation] フラグメント分子軌道法を用いた電子移動反応の電子的相互作用計算と経路解析2011

    • Author(s)
      西岡宏任, 安藤耕司
    • Organizer
      第49回日本生物物理学会年会
    • Place of Presentation
      兵庫県立大学
    • Year and Date
      2011-09-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone2011

    • Author(s)
      Hiroki Otaki, Koji Ando
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      早稲田大学
    • Year and Date
      2011-09-03
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] Electronic coupling calculation and pathway analysis of electron transfer reaction by using ab initio fragment-based method2011

    • Author(s)
      Hirotaka Nishioka, Koji Ando
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      早稲田大学
    • Year and Date
      2011-09-03
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] Simple wavepacket modeling of electron and nuclear dynamics2011

    • Author(s)
      Koji Ando
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      早稲田大学
    • Year and Date
      2011-09-03
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] 水の構造やダイナミクスにおいて核の量子効果は重要なのか?2011

    • Author(s)
      小野純一, 安藤耕司
    • Organizer
      放射光学会第3回若手研究会
    • Place of Presentation
      姫路市立美術館講堂
    • Year and Date
      2011-08-18
    • Related Report
      2011 Annual Research Report
  • [Presentation] Semiquantum valence-bond wavepacket description of chemical bonding2011

    • Author(s)
      安藤耕司
    • Organizer
      第27回化学反応討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2011-06-10
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] FMO-LCMO法を用いた長距離電子移動反応の理論的研究2011

    • Author(s)
      西岡宏任, 安藤耕司
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-05-12
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] 有機反強誘電体5-ブロモ-9-ヒドロキシフェナレノンにおける誘電物性の理論的研究2011

    • Author(s)
      大滝大樹, 安藤耕司
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-05-12
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] 楕円状ガウス波束を用いた水の準量子的MD シミュレーション:核の量子波束の異方性と揺らぎのメカニズム2011

    • Author(s)
      小野 純一, 安藤 耕司
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-05-12
    • Related Report
      2012 Final Research Report
  • [Presentation] 楕円状ガウス波束を用いた水の準量子的MDシミュレーション:核の量子波束の異方性と揺らぎのメカニズム2011

    • Author(s)
      小野純一, 安藤耕司
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山大学
    • Year and Date
      2011-05-12
    • Related Report
      2011 Annual Research Report
  • [Presentation] プロトン移動性分子結晶5-ブロモ-9-ヒドロキシフェナレノンの誘電物性に関する理論的研究2011

    • Author(s)
      大滝大樹、安藤耕司
    • Organizer
      日本物理学会第66回年次大会
    • Place of Presentation
      新潟大学
    • Year and Date
      2011-03-28
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] プロトン移動性分子結晶5-ブロモ-9-ヒドロキシフェナレノンの誘電物性に関する理論的研究2011

    • Author(s)
      大滝大樹・安藤耕司
    • Organizer
      日本物理学会 第66回年次大会
    • Place of Presentation
      新潟大学
    • Year and Date
      2011-03-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] 球状ガウス波束を用いた水の準量子的MDシミュレーション:水素結合の組み換えに伴う核の量子揺らぎのメカニズム2011

    • Author(s)
      小野純一、安藤耕司
    • Organizer
      スーパーコンピュータワークショップ2011
    • Place of Presentation
      自然科学研究機構岡崎コンファレンスセンター
    • Year and Date
      2011-01-24
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] 球状ガウス波束を用いた水の準量子的MDシミュレーション:水素結合の組み換えに伴う核の量子揺らぎのメカニズム2011

    • Author(s)
      小野純一・安藤耕司
    • Organizer
      スーパーコンピュータワークショップ2011
    • Place of Presentation
      自然科学研究機構 岡崎コンファレンスセンター
    • Year and Date
      2011-01-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] プロトン移動性分子結晶5-ブロモ-9-ヒドロキシフェナレノンの誘電物性に関する理論的研究2010

    • Author(s)
      大滝大樹、安藤耕司
    • Organizer
      第8回 京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2010-12-03
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] プロトン移動性分子結晶5-ブロモ-9-ヒドロキシフェナレノンの誘電物性に関する理論的研究2010

    • Author(s)
      大滝大樹・安藤耕司
    • Organizer
      第8回京都大学福井謙一記念研究センターシンポジウム
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2010-12-03
    • Related Report
      2010 Annual Research Report
  • [Presentation] Semiquantum molecular dynamics simulation of liquid water2010

    • Author(s)
      金賢得、安藤耕司
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井県県民ホール
    • Year and Date
      2010-11-24
    • Related Report
      2010 Annual Research Report 2010 Self-evaluation Report
  • [Presentation] 水の水素結合ダイナミクスにおける核の量子効果の理論的解析2010

    • Author(s)
      小野 純一・金 賢得・安藤 耕司
    • Organizer
      第33回溶液化学シンポジウム
    • Place of Presentation
      京都大学百周年時計台記念館2階国際交流ホール
    • Year and Date
      2010-11-17
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] 水の水素結合ダイナミクスにおける核の量子効果の理論的解析2010

    • Author(s)
      小野純一、金賢得、安藤耕司
    • Organizer
      第33回溶液化学シンポジウム
    • Place of Presentation
      京都大学
    • Year and Date
      2010-11-17
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Pathway Analysis of Electron Tunneling through Protein Media Using Divide-and-Conquer Electronic Structure Calculation2010

    • Author(s)
      西岡宏任・安藤耕司
    • Organizer
      日本生物物理学会 第48回年会
    • Place of Presentation
      東北大学川内キャンパス
    • Year and Date
      2010-09-20
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] Pathway Analysis of Electron Tunneling through Protein Media Using Divide-and-Conquer Electronic Structure Calculation2010

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      日本生物物理学会 第48回年会
    • Place of Presentation
      東北大学
    • Year and Date
      2010-09-20
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] 準量子的分子動力学法による水の水素結合ダイナミクスの理論的解析2010

    • Author(s)
      小野 純一・金 賢得・安藤 耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2010-09-17
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] 水溶液中の振動緩和とプロトン移動2010

    • Author(s)
      城塚達也、安藤耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-17
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] 準量子的分子動力学法による水の水素結合ダイナミクスの理論的解析2010

    • Author(s)
      小野純一、金賢得、安藤耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-17
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] 水溶液中の振動緩和とプロトン移動2010

    • Author(s)
      城塚達也・安藤耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分割統治(DC)電子状態計算を用いた蛋白質中電子移動反応のトンネル経路解析2010

    • Author(s)
      西岡宏任・安藤耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2010-09-16
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] 分割統治(DC)電子状態計算を用いた蛋白質中電子移動反応のトンネル経路解析2010

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学
    • Year and Date
      2010-09-16
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Quantum effects on hydrogen-bond network dynamics in water2010

    • Author(s)
      安藤耕司
    • Organizer
      第26回化学反応討論会
    • Place of Presentation
      広島大学
    • Year and Date
      2010-06-02
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Quantum effects on hydrogen-bond network dynamics in water2010

    • Author(s)
      安藤耕司
    • Organizer
      第26回化学反応討論会
    • Place of Presentation
      広島大学東広島キャンパス
    • Year and Date
      2010-06-02
    • Related Report
      2010 Annual Research Report
  • [Presentation] 多配置SCF法を用いた電子移動反応のトンネル経路解析2010

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学
    • Year and Date
      2010-05-25
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] 多配置SCF法を用いた電子移動反応のトンネル経路解析2010

    • Author(s)
      西岡宏任・安藤耕司
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学 学術交流会館
    • Year and Date
      2010-05-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] 希釈フッ化水素酸中の振動緩和とプロトン移動2010

    • Author(s)
      城塚達也・安藤耕司
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学 学術交流会館
    • Year and Date
      2010-05-23
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] 希釈フッ化水素酸中の振動緩和とプロトン移動2010

    • Author(s)
      城塚達也、安藤耕司
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学
    • Year and Date
      2010-05-23
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Semiquantum Molecular Dynamics Simulation of Liquid Water2010

    • Author(s)
      金賢得、安藤耕司
    • Organizer
      American Chemical Society National Meeting
    • Place of Presentation
      San Francisco Moscone Center (USA)
    • Year and Date
      2010-03-23
    • Related Report
      2012 Final Research Report
  • [Presentation] Semiquantum Molecular Dynamics Simulation of Liquid Water2010

    • Author(s)
      金賢得、安藤耕司
    • Organizer
      American Chemical Society National Meeting
    • Place of Presentation
      San Fransisco Moscone Center
    • Year and Date
      2010-03-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] π電子系の関与する生体工ネルギー変換の理論とシミュレーション2010

    • Author(s)
      安藤耕司、西岡宏任
    • Organizer
      「π空間」第三回公開シンポジウム
    • Place of Presentation
      分子科学研究所(岡崎市)
    • Year and Date
      2010-03-15
    • Related Report
      2009 Annual Research Report
  • [Presentation] Long-distance electron tunneling through an α-helix or β-strand peptide backbone: Divide-and-conquer Hartree-Fock analysis2010

    • Author(s)
      Hirotaka Nishioka, Koji Ando
    • Organizer
      名古屋大学生物物理国際シンポジウム
    • Place of Presentation
      名古屋大学
    • Year and Date
      2010-03-10
    • Related Report
      2012 Final Research Report
  • [Presentation] Long-distance electron tunneling through an α-helix or β-strand peptide backbone : Divide-and-conquer Hartree-2010

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      名古屋大学生物物理国際シンポジウム
    • Place of Presentation
      名古屋大学
    • Year and Date
      2010-03-10
    • Related Report
      2009 Annual Research Report
  • [Presentation] Semiquantal wavepacket modeling of reaction dynamics and chemical bonding2010

    • Author(s)
      安藤耕司
    • Organizer
      The 60th Okazaki Conference on "New Frontier in Quantum Chemical Dynamics
    • Place of Presentation
      分子科学研究所(岡崎市)
    • Year and Date
      2010-02-23
    • Related Report
      2012 Final Research Report
  • [Presentation] Semiquantal wavepacket modeling of reaction dynamics and chemical bonding2010

    • Author(s)
      安藤耕司
    • Organizer
      The 60th Okazaki Conference on "New Frontier in Quantum Chemical Dynamics"
    • Place of Presentation
      分子科学研究所(岡崎市)
    • Year and Date
      2010-02-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] Ligand π-space at the Red-ox Center of a Type I Blue Copper Protein Plastocyanin : A Theoretical QM/MM Study2009

    • Author(s)
      安藤耕司
    • Organizer
      「π空間」第一回国際シンポジウム
    • Place of Presentation
      ホテル阪急エキスポパーク(大阪市)
    • Year and Date
      2009-12-18
    • Related Report
      2009 Annual Research Report
  • [Presentation] Pathway Analysis for Long-Range Electronic Couplings Using Multiconfiguration Self-consistent Method2009

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      「π空間」第一回国際シンポジウム
    • Place of Presentation
      ホテル阪急エキスポパーク(大阪市)
    • Year and Date
      2009-12-18
    • Related Report
      2009 Annual Research Report
  • [Presentation] Metal-ligand d-π interaction in electron transfer mechanism of blue copper protein: A theoretical study2009

    • Author(s)
      安藤耕司
    • Organizer
      日本生物物理学会年会
    • Place of Presentation
      アスティとくしま(徳島市)
    • Year and Date
      2009-10-30
    • Related Report
      2012 Final Research Report
  • [Presentation] Metal-ligand d-π interaction in electron transfer mechanism of blue copper protein : A theoretical study2009

    • Author(s)
      安藤耕司
    • Organizer
      日本生物物理学会年会
    • Place of Presentation
      アスティとくしま(徳島市)
    • Year and Date
      2009-10-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] 水の構造ダイナミクスの準量子的波束シミュレーション2009

    • Author(s)
      金賢得、安藤耕司
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] Pathway Analysis for Long-Range Electronic Couplings Using ORMAS CI Method2009

    • Author(s)
      西岡宏任、安藤耕司
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] 分子多体系における量子移動過程の理論とシミュレーション:現状と展望2009

    • Author(s)
      安藤耕司
    • Organizer
      科研費特定領域「実在系の分子理論」研究交流会
    • Place of Presentation
      金沢文化ホール(金沢市)
    • Year and Date
      2009-09-05
    • Related Report
      2009 Annual Research Report
  • [Presentation] Semiquantal valence-bond description of chemical bonding2009

    • Author(s)
      安藤耕司
    • Organizer
      Nonequilibrium Phenomena, Nonadiabatic Dynamics and Spectroscopy
    • Place of Presentation
      Telluride, USA
    • Year and Date
      2009-07-20
    • Related Report
      2012 Final Research Report 2009 Annual Research Report
  • [Presentation] Semiquantal Valence-Bond Wavepacket Description of Chemical Bonding2009

    • Author(s)
      安藤耕司
    • Organizer
      International Symposium on "Reaction Dynamics of Many-Body Chemical Systems"
    • Place of Presentation
      京都大学
    • Year and Date
      2009-06-24
    • Related Report
      2009 Annual Research Report
  • [Presentation] 準量子的原子価結合波束法による化学結合の記述2009

    • Author(s)
      安藤耕司
    • Organizer
      第12回 理論化学討論会
    • Place of Presentation
      東京大学 本郷キャンパス 武田先端知ビル
    • Year and Date
      2009-05-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] Semiquantal Time-dependent Hartree Theory for Hydrogen Bonding and Transfers2009

    • Author(s)
      安藤耕司
    • Organizer
      The Horiba International Symposium on Simulations and Dynamics for Nanoscale and Biological Systems
    • Place of Presentation
      Semiquantal Time-dependent Hartree
    • Year and Date
      2009-03-04
    • Related Report
      2008 Annual Research Report
  • [Presentation] π電子系の関与する生体エネルギー変換過程の理論とシミュレーション2009

    • Author(s)
      安藤耕司
    • Organizer
      新学術領域研究「高次π空間の創発と機能開発」第1回公開シンポジウム
    • Place of Presentation
      東京国際交流館プラザ平成メディアホール
    • Year and Date
      2009-02-01
    • Related Report
      2008 Annual Research Report
  • [Presentation] 水素結合構造とプロトン移動反応の準量子的解析2009

    • Author(s)
      安藤 耕司
    • Organizer
      計算科学研究センター・ワークショップ「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      分子科学研究所岡崎コンファレンスセンター
    • Year and Date
      2009-01-09
    • Related Report
      2012 Final Research Report
  • [Presentation] 水素結合構造とプロトン移動反応の準量子的解析2009

    • Author(s)
      安藤耕司
    • Organizer
      計算科学研究センター・ワークショップ「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      分子科学研究所岡崎コンファレンスセ
    • Year and Date
      2009-01-09
    • Related Report
      2008 Annual Research Report
  • [Book] 高次π空間の創発と機能開発 4.1節 光合成反応中心における長距離電子移動の経路解析2013

    • Author(s)
      鬼頭-西岡宏任・安藤耕司
    • Total Pages
      5
    • Publisher
      シーエムシー出版
    • Related Report
      2012 Final Research Report
  • [Book] 高次π空間の創発と機能開発 4.1節 光合成反応中心における長距離電子移動の経路解析2013

    • Author(s)
      鬼頭-西岡宏任, 安藤耕司
    • Total Pages
      5
    • Publisher
      シーエムシー出版
    • Related Report
      2012 Annual Research Report

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Published: 2008-04-01   Modified: 2018-03-28  

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