Theory and simulation of quantum transfer processes in molecular many-body systems

• Project/Area Number: 22550012
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: ANDO Koji 京都大学, 理学(系)研究科(研究院), 准教授 (90281641)
• Project Period (FY): 2010-04-01 – 2014-03-31
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
• Keywords: 電子移動 / プロトン移動 / 量子動力学 / 電子状態 / 分子シミュレーション

Research Abstract

Basic theory and computer simulation method for describing quantum transfer processes such as electron, proton, and excitation energy transfers in condensed matters including solution phases, molecular solids, and biological proteins. Application studies have been done on quantum Monte Carlo simulation of collective dielectric phase transitions in proton transferring molecular crystals, quantum wave packet simulation of hydrogen-bond exchange dynamics in water, long-distance electron transfer pathway analysis in proteins, and electron wave packet simulation of chemical bonding.

Research Products

• [Journal Article] Initial value represented propagator for semiquantal squeezed state wave packet (2014)
  • Author(s): Koji Ando
  • Journal Title: Chemical Physics Letters Volume: 591 Pages: 179-184
  • DOI: 10.1016/j.cplett.2013.11.032
  • NAID: 120005359201
  • Peer Reviewed
• [Journal Article] Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone (2013)
  • 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
  • Peer Reviewed
• [Journal Article] Semiquantal Molecular Dynamics Simulations of Hydrogen-Bond Dynamics in Liquid Water using, Spherical Gaussian Wave Packets (2013)
  • 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
  • Peer Reviewed
• [Journal Article] Intermolecular diatomic energies of a hydrogen dimer with non-Born-Oppenheimer nuclear and electron wave packets (2012)
  • 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
  • Peer Reviewed
• [Journal Article] Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multidimensional Gaussian wave packets (2012)
  • Author(s): Junichi Ono and Koji Ando
  • Journal Title: Journal of Chemical Physics Volume: 137 Issue: 17
  • DOI: 10.1063/1.4762840
  • NAID: 120005025027
  • Peer Reviewed
• [Journal Article] Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center (2012)
  • 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
  • Peer Reviewed
• [Journal Article] Electron wave packet modeling of chemical bonding: Floating and breathing minimal packets with perfect-pairing valence-bond spin coupling (2012)
  • Author(s): K. Ando
  • Journal Title: Chemical Physics Letters Volume: 523 Pages: 134-138
  • DOI: 10.1016/j.cplett.2011.12.019
  • Peer Reviewed
• [Journal Article] Vibrational spectroscopy and relaxation of an anharmonic oscillator coupled to harmonic bath (2011)
  • Author(s): T.Joutsuka、K.Ando
  • Journal Title: Journal of Chemical Physics Volume: 134 Issue: 20
  • DOI: 10.1063/1.3594093
  • Peer Reviewed
• [Journal Article] Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach (2011)
  • Author(s): H. Nishioka and K. Ando
  • Journal Title: Journal of Chemical Physics Volume: 134 Issue: 20
  • DOI: 10.1063/1.3594100
  • NAID: 120005853261
  • Peer Reviewed
• [Journal Article] The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation (2011)
  • Author(s): H. Otaki and K. Ando
  • Journal Title: Physical Chemistry Chemical Physics Volume: 13 Issue: 22 Pages: 10719-10728
  • DOI: 10.1039/c1cp20264b
  • Peer Reviewed
• [Journal Article] Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Hydration Structure in Dilute Hydrofluoric Acid (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Hydration Structure in Dilute Hydrofluoric Acid (2011)
  • Author(s): T.Joutsuka, K.Ando
  • Journal Title: Journal of Physical Chemistry A Volume: 115
  • NAID: 120005853258
  • Peer Reviewed
• [Journal Article] The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins (2010)
  • Author(s): K. Ando
  • Journal Title: Journal of Chemical Physics Volume: 133 Issue: 17
  • DOI: 10.1063/1.3495983
  • NAID: 120002723146
  • Peer Reviewed
• [Presentation] Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Exchange Dynamics in Water (2014)
  • Author(s): Junichi Ono, Koji Ando
  • Organizer: 8th Asian Conference on Ultrafast Phenomena
  • Place of Presentation: Kobe, Japan
• [Presentation] Electron and nuclear wave packet modeling of chemical bonding and dynamics (2013)
  • Author(s): KojiAndo
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry
  • Place of Presentation: Nara, Japan
  • Year and Date: 2013-12-05
  • Invited
• [Presentation] Electron Wave Packet Modeling of Chemical Bonding (2013)
  • Author(s): KojiAndo
  • Organizer: The 8th Congress of the International Society of Theoretical Chemical Physics
  • Place of Presentation: Budapest, Hungar
  • Year and Date: 2013-08-30
  • Invited
• [Presentation] Semiquantal wave packet molecular dynamics simulation of hydrogen-bond dynamics in water (2013)
  • Author(s): KojiAndo, Junichi Ono, Kim Hyeon- Deuk
  • Organizer: The 15th Asian Chemical Congress
  • Place of Presentation: Sentosa, Singapore
  • Year and Date: 2013-08-22
• [Presentation] Ab Initio Electron Transfer Pathway Analysis in Biomolecules (2013)
  • Author(s): Hirotaka Kitoh-Nishioka, KojiAndo
  • Organizer: Collaborative Conference on Materials Research (CCMR)2013
  • Place of Presentation: Jeju, Korea
  • Year and Date: 2013-06-25
• [Presentation] Electron wave packet modeling of chemical bonding (2013)
  • Author(s): KojiAndo
  • Organizer: 第29回化学反応討論会
  • Place of Presentation: 東北大学
  • Year and Date: 2013-06-06
• [Presentation] Semiquantal wave packet molecular dynamics simulation of hydrogen-bond dynamics in water (2013)
  • Author(s): KojiAndo, Junichi Ono, Kim Hyeon- Deuk
  • Organizer: 16th International Conference on Time- Resolved Vibrational Spectroscopy
  • Place of Presentation: Beppu, Japan
  • Year and Date: 2013-05-24
• [Presentation] 水中の水素結合組換えダイナミクスの準量子的波束分子動力学シミュレーション (2013)
  • Author(s): 小野純一、安藤耕司
  • Organizer: 第16回理論化学討論会
  • Place of Presentation: 福岡市健康づくりサポートセンター
• [Presentation] Semiquantal wave packet molecular dynamics simulation of hydrogen-bond dynamics in water (2013)
  • Author(s): Koji Ando, Junichi Ono, Kim Hyeon-Deuk
  • Organizer: 16th International Conference on Time-Resolved Vibrational Spectroscopy
  • Place of Presentation: Beppu, Japan
• [Presentation] Ab Initio Electron Transfer Pathway Analysis in Biomolecules (2013)
  • Author(s): Hirotaka Kitoh-Nishioka, Koji Ando
  • Organizer: Collaborative Conference on Materials Research (CCMR) 2013
  • Place of Presentation: Jeju, Korea
  • Invited
• [Presentation] Electron Wave Packet Modeling of Chemical Bonding (2013)
  • Author(s): Koji Ando
  • Organizer: The 8th Congress of the International Society of Theoretical Chemical Physics
  • Place of Presentation: Budapest, Hungary
  • Invited
• [Presentation] Electron Wave Packet Modeling of Chemical Bonding (2013)
  • Author(s): Koji Ando
  • Organizer: Symposium of Quantum and Classical Dissipative Dynamics
  • Place of Presentation: 分子科学研究所
  • Invited
• [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
• [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
• [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water (2012)
  • Author(s): KojiAndo
  • 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
  • Invited
• [Presentation] Electron Transfer Pathway Analysis in Bacterial Photosynthetic Reaction Center (2012)
  • 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: 台湾大学中央研究院原子興分子科学研究所
  • Year and Date: 2012-09-22
• [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ハス
  • Year and Date: 2012-09-18
• [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
  • Invited
• [Presentation] Electron transfer pathway analysis in large biomolecules (2012)
  • 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
  • Invited
• [Presentation] Electron transfer pathway analysis in large biomolecules (2012)
  • 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
  • Invited
• [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water (2012)
  • Author(s): KojiAndo
  • 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
  • Invited
• [Presentation] Floating and Breathing Minimal Electron Wave Packet Modeling of Chemical Bonding (2012)
  • Author(s): KojiAndo
  • Organizer: 第28回化学反応討論会
  • Place of Presentation: 九州大学筑紫キャンハス
  • Year and Date: 2012-06-06
• [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
• [Presentation] FMO- LCMO法を用いた長距離電子移動反応の理論的研究II (2012)
  • 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
• [Presentation] Electron Wave Packet Modeling of Chemical Bonding (2012)
  • 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: 2012-05-10
• [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 Center (2012)
  • Author(s): Hirotaka Kitoh-Nishioka and 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
• [Presentation] Enhancement of dipole moment in hydrogen-bonded molecular crystal 5-bromo-9- hydroxyphenalenone : Computational study (2012)
  • 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
• [Presentation] Enhancement of dipole moment in hydrogen-bonded molecular crystal 5-bromo-9-hydroxyphenalenone : Computational study (2012)
  • 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
• [Presentation] Atoms-in-Molecules Analysis of Dipole Moment Enhancement in Hydrogen-Bonded Molecular Crystal 5-Bromo-9-hydroxyphenalenone (2012)
  • 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
• [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 Center (2012)
  • Author(s): Hirotaka Kitoh-Nishioka and Koji Ando
  • Organizer: JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems
  • Place of Presentation: 名古屋大学
• [Presentation] Electron Wave Packet Modeling of Chemical Bonding (2012)
  • 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
• [Presentation] FMO-LCMO法を用いた長距離電子移動反応の理論的研究II (2012)
  • 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
• [Presentation] Floating and Breathing Minimal Electron Wave Packet Modeling of Chemical Bonding (2012)
  • 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
• [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water (2012)
  • 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
  • Invited
• [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
• [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
• [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)
  • Invited
• [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
• [Presentation] Electron Transfer Pathway Analysis in Bacterial Photosynthetic Reaction Center (2012)
  • 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
• [Presentation] Electron Transfer Pathway Analysis in Biomolecules (2012)
  • 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
• [Presentation] Semiquantal Wave Packet Molecular Dynamics Simulation of Hydrogen-Bond Dynamics in Water (2012)
  • 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
  • Invited
• [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
• [Presentation] The effect of intermolecular interactions on dielectric properties in hydrogen-bonded molecular crystal 5-X-9-hydroxyphenalenone (X=Br, I, (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
• [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: 2011-09-20
• [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: 2011-09-17
• [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
• [Presentation] Analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone (2011)
  • Author(s): 大滝大樹・安藤耕司
  • 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
• [Presentation] Electronic coupling calculation and pathway analysis of electron transfer reaction by using ab initio fragment-based method (2011)
  • Author(s): 西岡宏任・安藤耕司
  • 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
• [Presentation] Simple wavepacket modeling of electron and nuclear dynamics (2011)
  • Author(s): 安藤耕司
  • 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
  • Invited
• [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
• [Presentation] Semiquantum valence-bond wavepacket description of chemical bonding (2011)
  • 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
• [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
• [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
• [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
• [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
• [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
• [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
• [Presentation] Semiquantum molecular dynamics simulation of liquid water (2010)
  • 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
• [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
• [Presentation] Pathway Analysis of Electron Tunneling through Protein Media Using Divide-and-Conquer Electronic Structure Calculation (2010)
  • 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
• [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
• [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
• [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
• [Presentation] Quantum effects on hydrogen-bond network dynamics in water (2010)
  • 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ハス
  • Year and Date: 2010-06-02
• [Presentation] Quantum effects on hydrogen-bond network dynamics in water (2010)
  • 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
• [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
• [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
• [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
  • Publisher: シーエムシー出版
• [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