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TACHIKAWA Masanori  立川 仁典

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… Alternative Names

TACHIKAWA Tomonori  立川 任典

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Researcher Number 00267410
Other IDs
Affiliation *help 2015 – 2018 : 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 教授
2009 – 2016 : Yokohama City University, 生命ナノシステム科学研究科, 教授
2015 : 横浜市立大学, 大学院生命ナノシステム科学研究科, 教授
2012 – 2013 : 横浜市立大学, その他の研究科, 教授
2006 – 2009 : Yokonarna city Vnversity, Graduate School of Artsand Scoences, Associate Professor, 国際総合科学研究科, 教授 … More
2007 : Yokohama City University, 国際総合科学研究, 教授
2005 : 横浜市立大学, 国際総合科学研究科, 準教授
2003 – 2004 : 横浜市立大学, 総合理学研究科, 助教授
2002 : 理化学研究所, 計算化学技術推進室, 基礎科学特別研究員
2001 : Waseda University, School of Science and Engineering, Assistant Professor, 理工学部, 講師
2001 : 理化学研究所, 分子光化学研究室, 研究員
1998 : 早稲田大学, 理工学部, 助手
1996 : 早稲田大学, 理工学総合研究センター, 講師
1995 : 早稲田大学, 理工総研, 講師 Less
Review Section/Research Field
Principal Investigator
Science and Engineering / Physical chemistry / Physical chemistry / Transition State Control / Basic Section 32010:Fundamental physical chemistry-related
Except Principal Investigator
Physical chemistry / Physical chemistry / Engineering fundamentals / Fluid engineering
Keywords
Principal Investigator
陽電子化合物 / 経路積分 / 量子多成分系分子理論 / 水和機構 / 化学物理 / 多成分系分子理論 / H / 量子シミュレーション / ミューオン / 量子モンテカルロ法 … More / Colle-Salvetti型相関関数 / 炭素材料への水素吸着 / 超分子自己集合 / 同位体効果 / 水素結合 / 溶媒効果 / 多成分系密度汎関数法 / D同位体効果 / 水素 / 配置間相互作用法 / 生体分子 / 歯車状両親媒性分子 / 原子・分子物理 / H/D同位体効果 / 経路積分法 / 生体分子クラスター / 多成分系量子モンテカルロ法 / プロトンダイナミクス / プロトン / クラスター / 量子論的遷移状態 / 光活性黄色タンパク質 / Colle-Salvetti functional / ポルフィリン / 低障壁水素結合 / ポジトロ二クス / 分子振動解析 / GUGA / 量子水素 / 経路積分シミュレーション / フッ化物イオン水和クラスター / 多成分分子軌道法 / Multi-component DFT / 二電子基底 / 量子多成分系理論 / 経路積分分子動力学法 / 四角酸 / 並列アルゴリズム / 水素結合型強誘電体 / ab initio多成分分子軌道法 / プロトニクス / ポジトロニクス / Positronic compounds / プロトン水和クラスター / 多成分系経路積分法 / 重水素効果 / Multi-component molecular theory / プロト二クス / 量子論的反応経路 / 酸水和クラスター / ab initio経路積分法 / Multi-component QMC / タンパク質 / 水素吸蔵合金 / D isotope effect / 生体超分子 / 混合基底関数 / たんぱく質 / Hydrogen-bonding / 並列化 / 水素化リチウム / ミューオン化合物 … More
Except Principal Investigator
光励起分子ダイナミックス / レーザー脱離 / QCLDB II / Photochemistry / 光励起分子 / 時間分解振動分光 / 計算科学 / Physiologically active substances / 非調和振動計算 / DNA塩基 / マイクロ・ナノデバイス / 次世代シミュレーション / 光化学 / ラマン分光 / NADH / 互変異性体 / 基盤ソフトウェア / バイオナノ流動ダイナミクス / 時間分解赤外吸収 / 赤外振動スペクトル / ピコ秒時間分解ラマン分光 / 量子モンテカルロ法 / 振動励起 / 時間分解紫外可視吸収 / イオンチャネル / 文献データベース / 自動収集システム / 時間分解ラマン分光 / シミュレーション工学 / Hydrated clusters / ピコ秒時間分解紫外可視吸収 / 塩基ヌクレオチド / 制限ナノ空間 / 量子・分子流動ダイナミクス / ピコ秒時間分解分光 / 人工臓器 / 分子流体力学 / 生理活性物質 / DNAシーケシング / ヌクレオシド / ピコ秒時間分解 / 量子化学 / Picosecond time-resolved Raman Spectroscopy / 量子化学計算 / 分子流体工学 / 修飾塩基 / 次世代電池 / データーベース / 文献収集活動 / 環境工学 / 計算化学 / H/D同位体効果 / 非経験的計算 / ダイナミックス / クロルプロマジン / 文献データーベース / 神経科学 / QCDB / 表面・界面 / Nucleosides / 文献検索 / 水和クラスター / DNA bases / 時間分解紫外・可視吸収 / 固有値解析 / システム開発 / 陽電子 / DNAシークエンシング / 理論化学 / 基盤ソフトウエア / Laser Desoption / 時間分解ラマン / 核酸塩基 / 陽電子親和力 / QCLDB / クラスター / 収集・査読 / Tautomerization / 化学修飾 / ピコ秒時間分解ラマン / 文献収集 Less

  • Research Projects

    (26results)

  • Research Products

    (773results)

  • Co-Researchers

    (57People)

  •  Development on quantum multicomponent theories and these application to protonics and positronicsPrincipal InvestigatorOngoing

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2018 – 2020
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Yokohama City University

  •  超分子・生体分子の自己集合機構の理解のための量子シミュレーション手法の高度化Principal InvestigatorOngoing

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2016 – 2017
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  量子論的遷移状態および量子論的反応経路の確立とその応用Principal InvestigatorOngoing

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2015 – 2017
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Transition State Control
    • Research Institution
      Yokohama City University

  •  量子シミュレーション手法の深化による超分子および生体分子の自己集合機構の解明Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2014 – 2015
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  OriginPrincipal Investigator

    • Principal Investigator
      Tachikawa Masanori
    • Project Period (FY)
      2014 – 2015
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  Theoretical study of the H/D isotope effects on the binding of a positron to polyatomic molecules

    • Principal Investigator
      Kita Yukiumi
    • Project Period (FY)
      2014 – 2016
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  物質デザインへの展開のための量子多成分系分子理論の高度化Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2013 – 2014
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  量子多成分系分子理論の深化と物質デザインへの展開Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2011 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronicsPrincipal Investigator

    • Principal Investigator
      TACHIKAWA Masanori
    • Project Period (FY)
      2011 – 2013
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  Development of new quantum chemistry with numerical integrals for super-accurate and parallel efficiencyPrincipal Investigator

    • Principal Investigator
      TACHIKAWA Masanori
    • Project Period (FY)
      2011 – 2012
    • Research Category
      Grant-in-Aid for Challenging Exploratory Research
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  量子・熱ゆらぎを考慮した生体分子高次系クラスターの理論的解明Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2010 – 2011
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  Development of scientific principles on quantum molecular dynamics in confined nano-spaces

    • Principal Investigator
      KAWANO SATOYUKI
    • Project Period (FY)
      2010 – 2014
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Fluid engineering
    • Research Institution
      Osaka University

  •  Development and Application of a Method for Generalized Eigenvalue

    • Principal Investigator
      SAKURAI Tetsuya
    • Project Period (FY)
      2009 – 2011
    • Research Category
      Grant-in-Aid for Scientific Research (A)
    • Research Field
      Engineering fundamentals
    • Research Institution
      University of Tsukuba

  •  ハイブリッドQM/MM経路積分法による核の量子効果を考慮した溶媒和機構の解明Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2008 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  量子ゆらぎと熱ゆらぎを考慮した高次系生体分子クラスターの分子論的解明Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2008 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  Structural characterization of supramolecular nucleic acid structure based on IR vibrational spectroscopy and quantum chemical calculation

    • Principal Investigator
      SAIGUSA Hiroyuki
    • Project Period (FY)
      2008 – 2010
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  Development of highly accurate Multi-Component Molecular Theory and its applicationPrincipal Investigator

    • Principal Investigator
      TACHIKAWA Masanori
    • Project Period (FY)
      2008 – 2010
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  QM/MM経路積分法の確立および溶液内プロトン水和機構の微視的解明Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2007
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Review Section
      Science and Engineering
    • Research Institution
      Yokohama City University

  •  Spontaneous and Perpetual Development of a New Quantum-Chemistry Data Base System

    • Principal Investigator
      HADA Masahiko
    • Project Period (FY)
      2007 – 2009
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Tokyo Metropolitan University

  •  The development of accurate multi-component molecular theory for quantum simulation of hydrogen-bonding and positronic systemsPrincipal Investigator

    • Principal Investigator
      TACHIKAWA Masanori
    • Project Period (FY)
      2006 – 2007
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  Formation of isolated DNA bases pairs and their water clusters

    • Principal Investigator
      SAIGUSA Hiroyuki
    • Project Period (FY)
      2005 – 2006
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Graduate School, Yokohama City University

  •  プロトン・電子の量子効果を考慮した新しい第一原理分子理論の開発および応用Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2003 – 2004
    • Research Category
      Grant-in-Aid for Young Scientists (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Yokohama City University

  •  電子・陽電子・プロトン、多種粒子状態のための新しい量子化学的手法の開発および応用Principal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2001 – 2002
    • Research Category
      Grant-in-Aid for Young Scientists (B)
    • Research Field
      Physical chemistry
    • Research Institution
      The Institute of Physical and Chemical Research

  •  Photochemistry of Physiologically Active Substances : Study by Time-Resolved Raman Spectroscopy

    • Principal Investigator
      TAKAHASHI Hiroaki
    • Project Period (FY)
      1997 – 2000
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Waseda University

  •  光励起分子のダイナミックス:時間分解振動分光による研究

    • Principal Investigator
      TAKAHASHI Hiroaki
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Waseda University

  •  光励起分子のダイナミックス:時間分解振動分光による研究

    • Principal Investigator
      高橋 博彰
    • Project Period (FY)
      1995 – 1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Waseda University

All 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [Book] 陽電子束縛化合物の第一原理計算2012
    • Author(s)
      立川仁典、北幸海
    • Publisher
      日本物理学会誌
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Book] 新しい分子物理化学の確立-ポジトロニクス(陽電子技術)にむけて2011
    • Author(s)
      立川仁典、北幸海
    • Publisher
      化学(最新のトピックス)
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌, vol.622007
    • Author(s)
      立川 仁典, 季村 峯生, L. Pichi
    • Publisher
      日本物理学会
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌,2007
    • Author(s)
      立川仁典, 季村峯生, L. Pichl
    • Publisher
      日本物理学会
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Book] Review of Multi-component Molecular Orbital Theory(Progress in Quantum Chemistry Research, Ed.Erik O.Hoffman)2007
    • Author(s)
      T.Udagawa and M.Tachikawa
    • Publisher
      NOVA Science Publishers
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌, vol.622007
    • Author(s)
      立川 仁典, 季村 峯生, L.Pichl
    • Publisher
      日本物理学会
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Book] Review of Multi-component Molecular Orbital Theory(Progress in Quantum Chemistry Research, Ed.Erik O.Hoffman)2007
    • Author(s)
      T.Udagawa and M.Tachikawa
    • Publisher
      NOVA Science Publishers
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules2017
    • Author(s)
      Yukiumi Kita and Masanori Tachikawa
    • Journal Title

      Journal of Physics

      Volume : 791

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule2017
    • Author(s)
      T. Takayanagi, K. Suzuki, T. Yoshida, Y. Kita, and M. Tachikawa,
    • Journal Title

      Chem. Phys. Lett.

      Volume : 印刷中

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat EDT-ST)22017
    • Author(s)
      K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, and M. Tachikawa,
    • Journal Title

      Chem. Phys. Lett.

      Volume : 印刷中

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations2017
    • Author(s)
      Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 印刷中

    • Acknowledgement Compliant / Int'l Joint Research / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions2017
    • Author(s)
      T. Udagawa, K. Sugiura, K. Suzuki, and M. Tachikawa,
    • Journal Title

      RSC Advances

      Volume : 7 Pages : 9328-9337

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules2017
    • Author(s)
      Y. Kita and M. Tachikawa,
    • Journal Title

      AIP Conf. Proc.

      Volume : 印刷中

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations2017
    • Author(s)
      Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, and M. Tachikawa,
    • Journal Title

      Theor. Chem. Acc.

      Volume : in press

    • Acknowledgement Compliant / Int'l Joint Research / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat EDT-ST)22017
    • Author(s)
      K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, and M. Tachikawa,
    • Journal Title

      Chem. Phys. Lett.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule2017
    • Author(s)
      T. Takayanagi, K. Suzuki, T. Yoshida, Y. Kita, and M. Tachikawa,
    • Journal Title

      Chem. Phys. Lett.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules2017
    • Author(s)
      Y. Kita and M. Tachikawa,
    • Journal Title

      AIP Conf. Proc.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] “Theoretical study on substituent and solvent effects for nanocubes formed with gear-shaped amphiphile molecules”2017
    • Author(s)
      T. Mashiko, S. Hiraoka, U, Nagashima, and M. Tachikawa,
    • Journal Title

      Chem. Phys.

      Volume : 19 Pages : 191627-1631

    • DOI
      10.1039/C6CP07754D
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions2017
    • Author(s)
      T. Udagawa, K. Sugiura, K. Suzuki, and M. Tachikawa,
    • Journal Title

      RSC Advances

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule2017
    • Author(s)
      Toshiyuki Takayanagi, Kento Suzuki, Takahiko Yoshida, Yukiumi Kita, Masanori Tachikawa
    • Journal Title

      Chemical Physics Letters

      Volume : 675 Pages : 118-123

    • DOI
      10.1016/j.cplett.2017.03.025
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020, KAKENHI-PROJECT-15K05375

  • [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems2016
    • Author(s)
      M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Journal Article] Theoretical study of H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2",2016
    • Author(s)
      K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys. (Communication)

      Volume : 18 Pages : 29673-29680

    • DOI
      10.1039/C6CP05414E
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-15H00988, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-24340074, KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-26610096

  • [Journal Article] Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting L-tryptophan aminotransferase: structure-activity relationships2016
    • Author(s)
      M. Narukawa-Nara, A. Nakamura, K. Kikuzato, Y. Kakei, A. Sato, Y. Mitani, Y. Yamasaki-Kokudo, T. Ishii, KI. Hayashi, T. Asami, T. Ogura, S. Yoshida, S. Fujioka, T. Kamakura, T. Kawatsu, M. Tachikawa, K. Soeno, and Y. Shimada,
    • Journal Title

      Plant Journal

      Volume : 87 Pages : 245-257

    • DOI
      10.1111/tpj.13197
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-26450046, KAKENHI-PROJECT-26450069, KAKENHI-PROJECT-15K01828

  • [Journal Article] A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals2016
    • Author(s)
      Y. Oba, T. Kawatsu, and M. Tachikawa,
    • Journal Title

      J. Chem. Phys.

      Volume : 145

    • DOI
      10.1063/1.4960077
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer2016
    • Author(s)
      Y. Ogata, T. Kawatsu, and M. Tachikawa,
    • Journal Title

      Theor. Chem. Acc.

      Volume : 135

    • DOI
      10.1007/s00214-016-1958-x
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Journal Article] Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer2016
    • Author(s)
      M. Nummela, H. Raebiger, D. Yoshida, and M. Tachikawa,
    • Journal Title

      Theor. Chem. Acc.

      Volume : 120 Pages : 4037-4042

    • DOI
      10.1021/acs.jpca.6b01780
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile2016
    • Author(s)
      Y. Kanematsu, Y. Takano, and M. Tachikawa,
    • Journal Title

      Journal of Computational Chemistry

      Volume : 37 Pages : 2140-2145

    • DOI
      10.1002/jcc.24438
    • Peer Reviewed / Open Access / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-15KT0067, KAKENHI-INTERNATIONAL-15K21719

  • [Journal Article] Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule2016
    • Author(s)
      Y. Takeda, Y. Kita, and M. Tachikawa,
    • Journal Title

      Eur. Phys. J. D

      Volume : 70

    • DOI
      10.1140/epjd/e2016-70140-7
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Thermal Dependence on Structures of Muoniated and Hydrogenated Acetone Radicals2016
    • Author(s)
      Y. Oba, T. Kawatsu, and M. Tachikawa,
    • Journal Title

      AIP Conf. Proc.

      Volume : 179

    • DOI
      10.1063/1.4968648
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems2016
    • Author(s)
      M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa,
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 116 Pages : 961-967

    • DOI
      10.1002/qua.25117
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule2016
    • Author(s)
      Yu TAKEDA, Yukiumi KITA, and Masanori TACHIKAWA
    • Journal Title

      European Physical Journal D

      Volume : 印刷中

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems2016
    • Author(s)
      M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Journal Article] Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting Trp aminotransferase: Structure-activity relationships2016
    • Author(s)
      Y. Hamada, Y. Kanematsu, and M. Tachikawa,
    • Journal Title

      The Plant Journal

      Volume : 55 Pages : 5764-5771

    • DOI
      10.1021/acs.biochem.6b00267
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067

  • [Journal Article] Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n-1OH (n = 1-3) reactions2016
    • Author(s)
      T. Udagawa and M. Tachikawa,
    • Journal Title

      The Journal of Chemical Physics

      Volume : 145 Pages : 164310-164310

    • DOI
      10.1063/1.4966162
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-16K17851

  • [Journal Article] 原子・分子の陽電子束縛機構と対消滅機構解明のための高精度第一原理計算2016
    • Author(s)
      立川仁典、北幸海、小山田隆行
    • Journal Title

      陽電子科学

      Volume : 7 Pages : 41-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Journal Article] Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein2016
    • Author(s)
      Y. Kanematsu, H. Kamikubo, M. Kataoka, and M. Tachikawa,
    • Journal Title

      Computational and Structural Biotechnology Journal

      Volume : 14 Pages : 16-19

    • DOI
      10.1016/j.csbj.2015.10.003
    • Peer Reviewed / Open Access / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067, KAKENHI-PLANNED-25102003, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-24247030

  • [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems2016
    • Author(s)
      M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : in press

    • Acknowledgement Compliant / Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Journal Article] A Large-scale Parallel Computation for Vibrational State Analysis Based on Quantum Monte Carlo method2015
    • Author(s)
      Ryota Nakayama, Osamu Fujioka, Yukiumi Kita, and Masanori Tachikawa
    • Journal Title

      TSUBAME e-Science Journal

      Volume : 13 Pages : 7-12

    • Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Journal Article] Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution2015
    • Author(s)
      Y. Kanematsu, Y. Kamiya, K. Matsuo, K. Gekko, K. Kato, and M. Tachikawa
    • Journal Title

      Sci. Rep

      Volume : 5 Pages : 17900-17900

    • DOI
      10.1038/srep17900
    • Peer Reviewed / Open Access / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-15K07028, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102008, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Multicomponent molecular orbital-climbing image-nudged elastic band method to analyze chemical reactions including nuclear quantum effect: Application to hydrogen transfer reaction2015
    • Author(s)
      T. Udagawa, K. Suzuki, and M. Tachikawa
    • Journal Title

      Chem Phys Chem

      Volume : 16 Pages : 3156-3160

    • DOI
      10.1002/cphc.201500498
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Theoretical vibrational spectra of OH-(H2O)2: the effect of quantum distribution and vibrational coupling2015
    • Author(s)
      Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume : 17 Pages : 25505-25515

    • DOI
      10.1039/C5CP03632A
    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-26410030, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift2015
    • Author(s)
      Y. Kanematsu and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : なし Pages : 4933-4938

    • DOI
      10.1021/jp512877a
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations2015
    • Author(s)
      K. Egashira, Y. Yamada, Y. Kita, and M. Tachikawa,
    • Journal Title

      J. Chem. Phys.

      Volume : 142

    • DOI
      10.1063/1.4907197
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Why does deuterium substitution lead to the contraction of X...? distance? Origin of the reverse Ubbelohde effect in XH...? Interaction2015
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : なし

    • DOI
      10.1007/s00214-015-1633-7
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH...YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation2015
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      J. Comput. Chem.

      Volume : 36 Pages : 1647-1654

    • DOI
      10.1002/jcc.23978
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Effects of monohydration on an adenine-thymine base pair2015
    • Author(s)
      S. Watanabe, Y. Ogata, T. Kawatsu, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Theoretical Chemistry Accounts

      Volume : 134 Pages : 84-84

    • DOI
      10.1007/s00214-015-1686-7
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001

  • [Journal Article] Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study2015
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Mol. Sim.

      Volume : なし

    • DOI
      10.1080/08927022.2014.938070
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study2015
    • Author(s)
      Y. Ogata, Y. Kawashima, K. Takahashi, M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 134 Pages : 1587-1582

    • DOI
      10.1007/s00214-014-1587-1
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-23225001

  • [Journal Article] Molecular Dynamics Simulations of Self-Assembled Nanocubes in Methanol2015
    • Author(s)
      T. Mashiko, K. Yamada, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Molecular Simulation

      Volume : なし

    • DOI
      10.1080/08927022.2014.940523
    • Peer Reviewed / Open Access / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-ORGANIZER-25102001

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2014
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      New J. Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Why is N...Be distance of NH3H+...DBeH shorter than that of NH3D+...HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers2014
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      J. Comput. Chem

      Volume : 35 Pages : 271-274

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers2014
    • Author(s)
      K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters2014
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins2014
    • Author(s)
      M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Accurate prediction of hyperfine coupling constants in muoniated and hydrogenated ethyl radicals: ab initio path integral simulation study with density functional theory method2014
    • Author(s)
      K. Yamada, Y. Kawashima, M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput.

      Volume : 10 Pages : 2005-2015

    • DOI
      10.1021/ct500027z
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution2014
    • Author(s)
      T. Mashiko, K. Yamada, T. Kojima, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Lett.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion2014
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : 52 Pages : 126-137

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion2014
    • Author(s)
      Y. Kawashima, M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput.

      Volume : 10 Pages : 153-163

    • DOI
      10.1021/ct4007986
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins2014
    • Author(s)
      M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers2014
    • Author(s)
      K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Electron-nucleus correlation functional for multicomponent density-functional theory2014
    • Author(s)
      T. Udagawa, T. Tsuneda, and M. Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume : 89

    • DOI
      10.1103/PhysRevA.89.052519
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24350005, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-23225001

  • [Journal Article] Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift2014
    • Author(s)
      Y. Kanematsu and M. Tachikawa
    • Journal Title

      J. Chem. Phys.

      Volume : 140

    • DOI
      10.1063/1.4872006
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : 52 Pages : 126-137

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Why is N...Be distance of NH3H+...DBeH shorter than that of NH3D+...HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers2014
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      J. Comput. Chem. (Communication)

      Volume : 35 Pages : 271-274

    • DOI
      10.1002/jcc.23505
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach2014
    • Author(s)
      Y. Oba and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 114 Pages : 1146-1149

    • DOI
      10.1002/qua.24641
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)2014
    • Author(s)
      Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs
    • Journal Title

      Eur. Phys. J. D

      Volume : 68, 63 Pages : 6-6

    • DOI
      10.1140/epjd/e2014-40734-2
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule2014
    • Author(s)
      Yukiumi Kita and Masanori Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : 68, 116 Pages : 7-7

    • DOI
      10.1140/epjd/e2014-40799-9
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation2014
    • Author(s)
      Yurika Yamada, Yukiumi Kita, and Masanori Tachikawa
    • Journal Title

      Physical Review A

      Volume : 89, 062711 Pages : 5-5

    • DOI
      10.1103/PhysRevA.89.062711
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26410020, KAKENHI-PROJECT-26620013

  • [Journal Article] Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : 52 Pages : 126-137

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters2014
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Why is N...Be distance of NH3H+...DBeH shorter than that of NH3D+...HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers2014
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      J. Comput. Chem. (Communication)

      Volume : 35 Pages : 271-274

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution2014
    • Author(s)
      T. Mashiko, K. Yamada, T. Kojima, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Lett.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion2014
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

      Volume : xx

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution2014
    • Author(s)
      T. Mashiko, K. Yamada, T. Kojima, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Lett

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion2014
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule2014
    • Author(s)
      Y. Kita and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Accurate prediction of hyperfine coupling constants in muoniated and hydrogenated ethyl radicals : ab initio path integral simulation study with density functional theory method2014
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      J. Chem. Theor. Comput

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical investigation of a positron binding to aspartame molecule using the ab initio multi-component molecular orbital approach2014
    • Author(s)
      Y. Oba and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)2014
    • Author(s)
      Y. Yamada, Y. Kita, M. Tachikawa, M. Towler, and R. J. Needs
    • Journal Title

      Eur. Phys. J. D

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules : nature of chemical bonding and dissociation limits in [LiH; e+]2014
    • Author(s)
      T. Oyamada and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift2014
    • Author(s)
      Y. Kanematsu and M. Tachikawa
    • Journal Title

      J. Chem. Phys

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Electron-nucleus correlation functional for multicomponent density-functional theory2014
    • Author(s)
      T. Udagawa, T. Tsuneda, and M. Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Positron-attachment to acetonitrile, acetaldehyde, and acetone molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach2014
    • Author(s)
      M. Tachikawa
    • Journal Title

      J. Phys.: Conf. Ser.

      Volume : 488

    • DOI
      10.1088/1742-6596/488/1/012053
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer2014
    • Author(s)
      N. Kungwana, Y. Ogata, S. Hannongbua, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 133 Pages : 1553-1562

    • DOI
      10.1007/s00214-014-1553-y
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] H/D isotope effect on structures, binding energies, and basis set superposition errors in F-(H2O)n (n = 1-3) clusters2014
    • Author(s)
      T. Udagawa, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 441 Pages : 101-108

    • DOI
      10.1016/j.chemphys.2014.07.014
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme2014
    • Author(s)
      Y. Kanematsu and M. Tachikawa
    • Journal Title

      J. Chem. Phys

      Volume : 141

    • DOI
      10.1063/1.4900987
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits of [LiH; e+]2014
    • Author(s)
      T. Oyamada and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : 68 Pages : 231-239

    • DOI
      10.1140/epjd/e2014-40708-4
    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds2013
    • Author(s)
      Y. Kawashima, K. Suzuki, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study2013
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins2013
    • Author(s)
      M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method2013
    • Author(s)
      T. Udagawa, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Molecules

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers2013
    • Author(s)
      K. Suzuki ,M. Tachikawa, and M. Shiga
    • Journal Title

      Temperature dependence on the structure of Zundel cation and its isotopomers

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers2013
    • Author(s)
      K. Suzuki, M. Tachikawa, and M. Shiga
    • Journal Title

      J. Chem. Phys.

      Volume : 138

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 571 Pages : 23-27

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 229-236

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 44-49

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 50-53

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys

      Volume : 419 Pages : 229-236

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers2013
    • Author(s)
      K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
    • Journal Title

      Chin. J. Phys

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion : An ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett

      Volume : 571 Pages : 23-27

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers2013
    • Author(s)
      K. Suzuki, M. Tachikawa, and M. Shiga
    • Journal Title

      J. Chem. Phys

      Volume : 138

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys

      Volume : 419 Pages : 50-53

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys

      Volume : 419 Pages : 44-49

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effect2013
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B27 Pages : 303-329

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation2013
    • Author(s)
      Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett

      Volume : 555 Pages : 84-86

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Binding of a Positron to Nucleic Base Molecules and Their Pairs2013
    • Author(s)
      K. Koyanagi, Y. Kita, Y. Shigeta, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication)

      Volume : 14 Pages : 3458-3462

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach2013
    • Author(s)
      K. Koyanagi, Y. Takeda, T. Oyamada, Y. Kita, and M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume : 15 Pages : 16208-16213

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond: ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Ogata, M. Daido, Y. Kawashima, and M. Tachikawa
    • Journal Title

      RSC Advances

      Volume : 3 Pages : 25252-25257

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : 426 Pages : 38-47

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F^<->(H_2O)n and Cl^<->(H_2O)_n (n=1-4) clusters2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu^ and Ag^ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effec2013
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl^<->(H_2O)_1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers2013
    • Author(s)
      K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
    • Journal Title

      Chin. J. Phys.

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation2013
    • Author(s)
      Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 555 Pages : 84-86

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method2013
    • Author(s)
      T. Udagawa, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Molecules

      Volume : 18 Pages : 5209-5220

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers2013
    • Author(s)
      K. Suzuki, M. Tachikawa, and M. Shiga
    • Journal Title

      J. Chem. Phys.

      Volume : 138

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effect2013
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B27 Pages : 303-329

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs2013
    • Author(s)
      M. Daido, Y. Kawashima, and M. Tachikawa
    • Journal Title

      J. Comput. Chem.

      Volume : 34 Pages : 2403-2411

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds2013
    • Author(s)
      Y. Kawashima, K. Suzuki, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : 117 Pages : 5205-5210

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation2013
    • Author(s)
      Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 555 Pages : 84-86

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      J. Theoret. Appl. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effec2013
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Kawashima and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 571 Pages : 23-27

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 229-236

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys

      Volume : 426 Pages : 38-47

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effec2013
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules : Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach2013
    • Author(s)
      K. Koyanagi, Y. Takeda, T. Oyamada, Y. Kita, and M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume : 15 Pages : 16208-16213

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Binding of a Positron to Nucleic Base Molecules and Their Pairs2013
    • Author(s)
      K. Koyanagi, Y. Kita, Y. Shigeta, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication)

      Volume : 14 Pages : 3458-3462

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs2013
    • Author(s)
      M. Daido, Y. Kawashima, and M. Tachikawa
    • Journal Title

      J. Comput. Chem

      Volume : 34 Pages : 2403-2411

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters : Competitive nuclear quantum effect between F--water and water-water hydrogen bonds2013
    • Author(s)
      Y. Kawashima, K. Suzuki, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : 117 Pages : 5205-5210

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical : a path integral simulations with semi-empirical molecular orbital study2013
    • Author(s)
      K. Yamada, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins2013
    • Author(s)
      M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
    • Journal Title

      Chin. J. Phys

      Volume : (in press)

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method2013
    • Author(s)
      T. Udagawa, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Molecules

      Volume : 18 Pages : 5209-5220

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation2013
    • Author(s)
      Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 555 Pages : 84-86

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation2013
    • Author(s)
      Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 555 Pages : 84-86

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory2013
    • Author(s)
      Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 84-86

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
    • Author(s)
      A. Koizumi, M. Tachikawa, and M. Shiga
    • Journal Title

      Chem. Phys.

      Volume : 419 Pages : 44-49

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Journal Article] Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations2013
    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys.

      Volume : 426 Pages : 38-47

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds2013
    • Author(s)
      Y. Kawashima, K. Suzuki, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : 117 Pages : 5205-5210

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond: ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Ogata, M. Daido, Y. Kawashima, and M. Tachikawa
    • Journal Title

      RSC Advances

      Volume : 3 Pages : 25252-25257

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond : ab initio path integral molecular dynamics study2013
    • Author(s)
      Y. Ogata, M. Daido, Y. Kawashima, and M. Tachikawa
    • Journal Title

      RSC Advances

      Volume : 3 Pages : 25252-25257

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012
    • Author(s)
      K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B26 Pages : 207-216

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroelectrics

      Volume : 433 Pages : 170-179

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations2012
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 397-400

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012
    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 125-129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroics and Multiferroics (Periodical of Solid State Phenomena)

      Volume : 189 Pages : 169-177

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers : Path-integral molecular dynamics simulations2012
    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012
    • Author(s)
      K. Suzuki,H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B26 Pages : 207-216

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume : 113 Pages : 397-400

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      New J. Phys

      Volume : 14

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012
    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume : 113 Pages : 125-129

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012
    • Author(s)
      K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B26 Pages : 207-216

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 382-385

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroics and Multiferroics (Periodical of Solid State Phenomena)

      Volume : 189 Pages : 169-177

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations2012
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : 66

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] 陽電子束縛化合物の第一原理計算2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      日本物理学会誌

      Volume : 67(in Japanese) Pages : 33-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 382-385

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012
    • Author(s)
      K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B26 Pages : 207-216

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Fixed-node quantum Monte Carlo for molecule2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      巨大分子系の計算化学

      Volume : (in Japanese) Pages : 34-38

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Eur.Phys.J.D.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      New J.Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J.Koseki, Y.Kita, S.Hiraoka, U.Nagashima, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules : Multi-component molecular orbital study for vibrational excited states2012
    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012
    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 125-129

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroics and Multiferroics (Periodical of Solid State Phenomena)

      Volume : 189 Pages : 169-177

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] 陽電子束縛化合物の第一原理計算2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      日本物理学会誌

      Volume : 67(in Japanese) Pages : 33-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Fixed-node quantum Monte Carlo for molecule2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      巨大分子系の計算化学

      Volume : (in Japanese) Pages : 34-38

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J.Koseki, Y.Kita, S.Hiraoka, U.Nagashima, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules : Multi-component molecular orbital study for vibrational excited states2012
    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      New J.Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 397-400

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations2012
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K_3H_1-xD_x(SO_4)_2, Mixed (H_1-xD_x)_2SQ, Tritiated TKHS, and T_2SQ Crystals2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroelectrics

      Volume : 43 Pages : 170-179

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio path integral molecular dynamics simulations of F_2H^<-> and F_2H_3^2012
    • Author(s)
      K. Suzuki,H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume : B26 Pages : 207-216

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : 66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations2012
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012
    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 125-129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      New J. Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers : Path-integral molecular dynamics simulations2012
    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M Tachikawa
    • Journal Title

      Chem.Phys.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Eur.Phys.J.D.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 382-385

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] 陽電子束縛化合物の第一原理計算2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      日本物理学会誌

      Volume : 67 Pages : 33-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Fixed-node quantum Monte Carlo for molecule2012
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      巨大分子系の計算化学

      Volume : 無し Pages : 34-38

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroelectrics

      Volume : 433 Pages : 170-179

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules : Multi- component molecular orbital study for vibrational excited states2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume : 113 Pages : 382-385

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum tautomerization in porphycene and its isotopomers : Path-integral molecular dynamics simulations2012
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Chem. Phys

      Volume : 394 Pages : 46-51

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K. Koyanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume : 66

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      New J. Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 397-400

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals2012
    • Author(s)
      T. Ishimoto and M. Tachikawa
    • Journal Title

      Ferroelectrics

      Volume : 433 Pages : 170-179

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012
    • Author(s)
      K. Koyanagi, Y. Kita, M. Tachikawa
    • Journal Title

      Eur. Phys. J. D.

      Volume : 66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches2012
    • Author(s)
      M. Tachikawa, Y. Kita, R. J. Buenker
    • Journal Title

      New J. Phys.

      Volume : 14

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 397-400

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states2012
    • Author(s)
      K. Koyanagi, Y. Kita, M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 113 Pages : 382-385

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M. Sugimoto, M. Shiga, and M. Tachikawa
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 31-37

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J. Koseki, Y. Kita, U. Nagashima, M. Tachikawa
    • Journal Title

      Procedia Comput. Sci.

      Volume : 4 Pages : 251-260

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J. Koseki, Y. Kita, M. Tachikawa
    • Journal Title

      Chem. Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011
    • Author(s)
      N. Shimizu, T. Ishimoto, M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 394 Pages : 46-51

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: Correlated ab initio molecular orbital and density functional theory study2011
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 1055-1059

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      J. Phys. Chem. A.

      Volume : 115 Pages : 11486-11494

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
    • Author(s)
      M. Daido, A. Koizumi, M. Shiga, M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 385-391

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, R. J. Needs
    • Journal Title

      J. Chem. Phys.

      Volume : 135

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio path integral simulation of AgOH(H2O)2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume : 112 Pages : 136-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 31-37

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J. Koseki, Y. Kita, U. Nagashima, M. Tachikawa
    • Journal Title

      Procedia Comput.Sci. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-2011
    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Journal Title

      J.Mass Spectrometry in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J. Koseki, Y. Kita, M. Tachikawa
    • Journal Title

      Chem.Lett. 40

      Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio path integral simulation of AgOH(H2O)2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      Int.J.Quant.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O)2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : 112 Pages : 136-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume : 4 Pages : 251-260

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters : A Perspective from Semiempirical Path Integral Simulations2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Phys.Chem.A.

      Volume : 115 Pages : 11486-11494

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011
    • Author(s)
      K.Suzuki, M.Tachikawa, H.Ogawa, S.Ittisanronnachai, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 1039-1042

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
    • Author(s)
      M.Daido, A.Koizumi, M.Shiga, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 385-391

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011
    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys.

      Volume : 135

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011
    • Author(s)
      N.Shimizu, T.Ishimoto, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 679-685

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules : Correlated ab initio molecular orbital and density functional theory study2011
    • Author(s)
      J.Koseki, Y.Kita, S.Hiraoka, U.Nagashima, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 1055-1059

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, U.
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 1039-1042

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] 新しい分子物理化学の確立-ポジトロニクス(陽電子技術)にむけて2011
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      化学

      Volume : 66(最新のトピックス)(in Japanese) Pages : 68-69

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules : Correlated ab initio molecular orbital and density functional theory study2011
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc

      Volume : 130 Pages : 1055-1059

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation.2011
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa.2011
    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O).2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] 新しい分子物理化学の確立-ポジトロニクス(陽電子技術)にむけて2011
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      化学(最新のトピックス)

      Volume : 66(in Japanese) Pages : 68-69

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional thenry.2011
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] 新しい分子物理化学の確立―ポジトロニクス（陽電子技術）にむけて2011
    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      化学（最新のトピックス）

      Volume : 66 Pages : 68-69

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume : 4 Pages : 251-260

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules : Correlated ab initio molecular orbital and density functional theory study2011
    • Author(s)
      J.Koseki, Y.Kita, S.Hiraoka, U.Nagashima, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 1055-1059

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters : A Perspective from Semiempirical Path Integral Simulations2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Phys.Chem.A.

      Volume : 115 Pages : 11486-11494

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011
    • Author(s)
      N.Shimizu, T.Ishimoto, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 679-685

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011
    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys.

      Volume : 135

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O)2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : 112 Pages : 136-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011
    • Author(s)
      K.Suzuki, M.Tachikawa, H.Ogawa, S.Ittisanronnachai, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 1039-1042

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
    • Author(s)
      M.Daido, A.Koizumi, M.Shiga, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume : 130 Pages : 385-391

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa , H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 128-133

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J. Koseki, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Procedia Comput. Sci.

      Volume : 4 Pages : 251-260

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O)2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      nt. J. Quant. Chem.

      Volume : 112 Pages : 136-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities -2011
    • Author(s)
      M. Hatakeyama and M. Tachikawa
    • Journal Title

      Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities -

      Volume : 46 Pages : 376-382

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-2011
    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume : 46 Pages : 376-382

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 128-133

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume : 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 9-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume : 509S

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O).2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa.2011
    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation.2011
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory.2011
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-.2011
    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 9-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 31-37

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume : 975 Pages : 128-133

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-2011
    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume : 46 Pages : 376-382

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume : 509S

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.

      Volume : 134(communication)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J. Koseki, Y. Kita, and M. Tachikawa
    • Journal Title

      Chem. Lett

      Volume : 40 Pages : 476-477

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa2011
    • Author(s)
      J. Koseki, Y. Kita, U. Nagashima, and M. Tachikawa
    • Journal Title

      Procedia Comput. Sci

      Volume : 4 Pages : 251-260

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
    • Author(s)
      M. Daido, A. Koizumi, M. Shiga, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc

      Volume : 130 Pages : 385-391

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys

      Volume : 135

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters : A Perspective from Semiempirical Path Integral Simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : 115 Pages : 11486-11494

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      Theor. Chem. Acc

      Volume : 130 Pages : 1039-1042

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      Comp. Theor. Chem

      Volume : 975 Pages : 128-133

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M. Sugimoto, M. Shiga, and M. Tachikawa
    • Journal Title

      Comp. Theor. Chem

      Volume : 975 Pages : 31-37

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with nitrite species with configuration interaction multi-component molecular orbital approach.2011
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters.2011
    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCI(H_2O)_4 cluster with path-integral molecular dynamics simulations.2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities -2011
    • Author(s)
      M. Hatakeyama and M. Tachikawa
    • Journal Title

      J. Mass Spectrometry

      Volume : 46 Pages : 376-382

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential.2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio path integral simulation of AgOH(H2O)2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume : 112 Pages : 136-139

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011
    • Author(s)
      N. Shimizu, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 679-685

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: Correlated ab initio molecular orbital and density functional theory study2011
    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 1055-1059

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys.

      Volume : 135

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Aconcerted mechanism between protron transfer of Zundel anion and displacement of counter cation.2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume : 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J. Chem. Phys. (communication)

      Volume : 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      J. Alloys and Compounds

      Volume : 509S

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011
    • Author(s)
      M. Tachikawa, Y. Kita, R. J. Buenker
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa , H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 128-133

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities -2011
    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Journal Title

      J. Mass Spectrometry

      Volume : 46 Pages : 376-382

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 9-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 31-37

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation.2011
    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume : 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential.2011
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations.2011
    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters.2011
    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach.2011
    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011
    • Author(s)
      J. Koseki, Y. Kita, and M. Tachikawa
    • Journal Title

      Chem. Lett.

      Volume : 40 Pages : 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 1039-1042

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011
    • Author(s)
      N. Shimizu, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc

      Volume : 130 Pages : 679-685

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume : 115 Pages : 11486-11494

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
    • Author(s)
      M. Daido, A. Koizumi, M. Shiga, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume : 130 Pages : 385-391

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 501

      Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Chem.Phys.(communication) 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi- component molecular orbital approach2011
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume : 13 Pages : 2701-2705

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011
    • Author(s)
      M. Tachikawa, Y. Kita, R.J. Buenker
    • Journal Title

      Phys.Chem.Chem.Phys. 13

      Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett

      Volume : 501 Pages : 238-244

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys. (communication)

      Volume : 134

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y. Kita and M. Tachikawa
    • Journal Title

      Comp. Theor. Chem

      Volume : 975 Pages : 9-12

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011
    • Author(s)
      Y. Kita and M. Tachikawa
    • Journal Title

      Comp. Theor. Chem.

      Volume : 975 Pages : 9-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011
    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys. (communication)

      Volume : 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011
    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, and M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume : 501 Pages : 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011
    • Author(s)
      M. Tachikawa, Y. Kita, and R. J. Buenker
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume : 13 Pages : 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      J. Alloys and Compounds

      Volume : 509S

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2011
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      J. Alloys and Compounds

      Volume : 509 Pages : 868-871

    • Data Source
      KAKENHI-PROJECT-23350010

  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI -Role of vibrational entropic contribution in thermally averaged proton affinities-.2011
    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010
    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiaa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010
    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010
    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010
    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys.

      Volume : 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited pape)

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] The chemical shift of deprotonated water dimer: Ab initio path integral simulation.2010
    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010
    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls2010
    • Author(s)
      Y. Kita, S. Hayashi, I. Kinoshita, M. Tachibana, M. Tachikawa, K. Kobayashi, M. Tanimura
    • Journal Title

      J.Appl.Phys. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010
    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume : 9 Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] First-principles calculation and TEM, UPS, and TPD measurements for hydrogen adsorption on carbon nanowalls2010
    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys. (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation2010
    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

      Pages : 114104-114104

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster2010
    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys. 132

      Pages : 144108-144108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra2010
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method2010
    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010
    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys.

      Volume : 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem.

      Volume : 147 Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010
    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010
    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem.

      Volume : 147 Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls.2010
    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys.

      Volume : 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010
    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys.

      Volume : 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using In homogeneous Backflow Transformations.2010
    • Author(s)
      Y.Kita, M.Tachikawa, N.D.Drummond, R.J.Needs
    • Journal Title

      Chem.Lett.

      Volume : 39 Pages : 1136-1137

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations.2010
    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 496 Pages : 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions2010
    • Author(s)
      T. Ishimoto, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra2010
    • Author(s)
      J. Koseki, Y. Kita, M. Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages : 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster2010
    • Author(s)
      K. Suzuki, M. Tachikawa, M. Shiga
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules2010
    • Author(s)
      T. Ishimoto, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method2010
    • Author(s)
      M. Kaneko, T. Udagawa, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations.2010
    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume : 496 Pages : 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations.2010
    • Author(s)
      Y.Kita, M.Tachikawa, N.D.Drummond, R.J.Needs
    • Journal Title

      Chem.Lett.

      Volume : 39 Pages : 1136-1137

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010
    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys.

      Volume : 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls.2010
    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys.

      Volume : 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010
    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024

  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding System s of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clust ers by Using the Multi-Component Molecular Orbital Method.2010
    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010
    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9(Invited paper)

      Pages : 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] First-principles calculation and TEM, UPS, and TPD measurements for hydrogen adsorption on carbon nanowalls.2010
    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys. (in press.)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation2010
    • Author(s)
      M. Shiga, K. Suzuki, M. Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations2010
    • Author(s)
      Y. Kita, M. Tachikawa, N.D. Drummond, R.J. Needs
    • Journal Title

      Chem.Lett. 39

      Pages : 1136-1137

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations2010
    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 496

      Pages : 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010
    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      J.Alloys and Compounds in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method.2009
    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces.2009
    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 901

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase2009
    • Author(s)
      K. Takahashi, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semiempirical potential energy surface2009
    • Author(s)
      T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages : 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear quantum effects on molecular magnetic properties2009
    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces2009
    • Author(s)
      A. Kakizaki, H. Motegi, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 901

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin2009
    • Author(s)
      M. Tada, T. Nagasima, T. Udagawa, M. Tachikawa, H. Sugawara
    • Journal Title

      J.Mol.Structure(Theochem) 897

      Pages : 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics2009
    • Author(s)
      T. Kuchitsu, J. Okuda, M. Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages : 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule2009
    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

      Pages : 134310-134310

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Positron binding properties for F^-(H_2O)_n and Cl^-(H_2O)_n(n=0-3)clusters2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Left. 482

      Pages : 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of glycine・(H_2O)_n(n=1-7)clusters on semiempirical PM6 potential energy surfaces2009
    • Author(s)
      T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages : 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory2009
    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages : 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Nuclear quantum effects on molecular magnetic properties2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semiempirical potential energy surface2009
    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages : 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase2009
    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method2009
    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule.2009
    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics.2009
    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages : 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin.2009
    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure (Theochem) 897

      Pages : 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Nuclear quantum effects on molecular magnetic properties.2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCI (H_2O)_4 on a semiempirical potential energy surface.2009
    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages : 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase.2009
    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Positron binding properties for F^-(H_2O)_n and CL-^(H_2O)_n (n=0-3) clusters.2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages : 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin.2009
    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure (Theochem) 897

      Pages : 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics.2009
    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages : 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Nuclear quantum effects on molecular magnetic properties.2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces.2009
    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 901

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method.2009
    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cy anide molecule.2009
    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory.2009
    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages : 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCI (H_2O)_4 on a semiempirical potential energy surface.2009
    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages : 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase.2009
    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages : 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Positron binding properties for F^-(H_2O)_n and Cl^-(H_2O)_n (n=0-3) clusters.2009
    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages : 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Path-integral molecular dynamics simulations of glycine (H_2O)_n (n=1-7) clusters on semiempirical PM6 potential energy surfaces.2009
    • Author(s)
      T.Yoshikawa, H. otegi, A.Kakizaki, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages : 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory2009
    • Author(s)
      Y. Kita, T. Udagawa, M. Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages : 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Positron binding properties for F-(H_2O)_n and Cl-(H_2O)_n (n=0-3) clusters2009
    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages : 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of glycine・(H_2O)_n(n=1-7) clusters on semiempirical PM6 potential energy surfaces2009
    • Author(s)
      T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages : 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method2009
    • Author(s)
      T. Udagawa, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages : 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule2009
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, R.J. Needs
    • Journal Title

      J.Chem.Phys. 251

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Path-integral molecular dynamics simulations of glycine ・ (H_2O)_n (n=1-7) clusters on semiempirical PM6 potential energy surfaces.2009
    • Author(s)
      T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shi ga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages : 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory.2009
    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages : 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n(n=1-6)on semiempirical PM6 potential surfaces2009
    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 901

      Pages : 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio fragment molecular orbital(FMO)analysis of the structure of the phosphoinositide-binding peptide from gelsolin2009
    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure(Theochem) 897

      Pages : 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics2009
    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages : 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008
    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages : 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides:Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008
    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull.Chem.Soc.Jap. 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion2008
    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Chem.Phys. 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n (n=2-7) clusters on semiempirical PM6 potential energy surfaces2008
    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 869

      Pages : 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008
    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, and H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem 108

      Pages : 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      Int. J. Quant. Chem 108

      Pages : 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008
    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Film Formation from Mixed Solutions of 1, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008
    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, and Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages : 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5^- Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008
    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

      Pages : 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter exmansion2008
    • Author(s)
      K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n=2-7) clusters on semiempirical PM6 potential energy surfaces2008
    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Mol. Structure (Theochem) 869

      Pages : 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      Int. J. Quant. Chem 108

      Pages : 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008
    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, and H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem 108

      Pages : 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5^- Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008
    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      ChemPhysChem(Communication) 9

      Pages : 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J.Chem.Phys. 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Film Formation from Mixed Solutions of 1,3,5-Triazine-2,4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008
    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, Y. Kadoma
    • Journal Title

      J.Phys.Chem.C 112

      Pages : 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008
    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M.D. Towler, R.J. Needs
    • Journal Title

      J.Chem.Phys. 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_2.2008
    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages : 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int.J.Quant.Chem. 108

      Pages : 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008
    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, H. Yasuhara
    • Journal Title

      Int.J.Quant.Chem. 108

      Pages : 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion.2008
    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J. Chem. Phys. 129

      Pages : 144310-144310

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine.2008
    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap. 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008
    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages : 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008
    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, and M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Film Formation from Mixed Solutions of 1, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008
    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, and Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages : 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter exnansion2008
    • Author(s)
      K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Geometric Isotope Effect on the N_2H_7+ Cation and N_2H_5 Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008
    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

      Pages : 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008
    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages : 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Monoand Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2' -Deoxyguano sine2008
    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, and M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041

  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme.2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int. J. Quant. Chem. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5 Anion by Ab Initio Path Integral Molecular Dynamics Simulation.2008
    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis.2008
    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa. Y. Kawazoe, H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Film Formation from Mixed Solutions of l, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates.2008
    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa. A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages : 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule.2008
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys. 128

      Pages : 164118-164118

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n(n=2-7) clusters on semiempirical PM6 potential energy surfaces.2008
    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      J. Mol. Structure (Theochem) 869

      Pages : 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes.2008
    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa. M. D. Towler, R. J. Needs
    • Journal Title

      J. Chem. Phys. 128

      Pages : 85103-85103

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013

  • [Journal Article] Ultraviolet spectroscopy and theoretical calculations of mono- and dihydrated clusters of the guanine nucleosides : Possibility of different hydration structures for guanosine and 2'-deoxyguanosine2008
    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bulletin of Chemical Society of Japan 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350012

  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Investigations of Mono-and Dihydrated Clusters of the Guanine Nucleosides. Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008
    • Author(s)
      H.Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull.Chem.Soc.Jpn. 81

      Pages : 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350012

  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008
    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n=2-7) clusters on semiempirical PM6 potential energy surfaces2008
    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Mol. Structure (Theochem) 869

      Pages : 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027

  • [Journal Article] Tautomerization behavior in guanine and methylated guanines, and its relation to the base pairing and hydration2007
    • Author(s)
      K.Miyazaki, N.Mizuno, T.Katayama, K.Takahashi, M.Tachikawa, H.Saigusa
    • Journal Title

      Physical Chemistry and Chemical Physics (submitted)

    • Data Source
      KAKENHI-PROJECT-17550017

  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007
    • Author(s)
      Shiga, M., Tachikawa, M
    • Journal Title

      Molecular Simulation 33

      Pages : 171-184

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007
    • Author(s)
      R. J. Buenker, H. -P. Liebermann, L. Pichl, M. Tachikawa, M. Kimura
    • Journal Title

      J. Chem. Phys. 126

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007
    • Author(s)
      Tachikawa, M
    • Journal Title

      J. Phys. Condensed Matter 19

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007
    • Author(s)
      A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 185-188

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (Z)- 1, 3 -pentadiene2007
    • Author(s)
      Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, U. Nagashima
    • Journal Title

      J. Phys. Chem. A 111

      Pages : 261-267

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Tautomerization behavior in guanine and methylated guanines, and its relation to the base pairing and hydration2007
    • Author(s)
      K.Miyazaki, N.Mizuno, T.Katayama, K.Takahashi, M.Tachikawa, H.Saigusa
    • Journal Title

      Physical Chemistry and Chemical Physics (submitted)

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-17550017

  • [Journal Article] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007
    • Author(s)
      S. Yokojima, K. Ryuo, M. Tachikawa, T. Kobayashi, K. Kanda, S. Nakamura, T. Ebisuzaki, T. Fukaminato, M. Irie
    • Journal Title

      Physica E 40

      Pages : 301-305

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen(or Deuterium)Shift from(Z)-1,3-pentadiene2007
    • Author(s)
      Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, and U. Nagashima
    • Journal Title

      J. Phys. Chem. A 111

      Pages : 261-267

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007
    • Author(s)
      R. J. Buenker, H. -P. Liebermann, L. Pichl, M. Tachikawa, and M. Kimura
    • Journal Title

      J. Chem. Phys. 126

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007
    • Author(s)
      M. Tachikawa
    • Journal Title

      J. Phys. Condensed Matter 19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007
    • Author(s)
      S. Yokojima, K. Ryuo, M. Tachikawa, T. Kobayashi, K. Kanda, S. Nakamura, T. Ebisuzaki, T. Fukaminato, and M. Irie
    • Journal Title

      Physica E 40

      Pages : 301-305

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Tautomerization behavior in guanine and methylated guanines, and its relation to the base pairing and hydration2007
    • Author(s)
      K.Miyazaki, N.Mizuno, T.Katayama, K.Takahashi, M.Tachikawa, H.Saigusa
    • Journal Title

      Physical Chemistry and Chemical Physics (submitted)

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-17550017

  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007
    • Author(s)
      A.Hayashi, M.Shiga, and M.Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 185-188

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007
    • Author(s)
      M.Shiga and M.Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 171-184

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007
    • Author(s)
      A.Hayashi, M.Shiga, and M.Tachikawa
    • Journal Title

      Moiecular Simulation 33

      Pages : 185-188

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007
    • Author(s)
      A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 185-188

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007
    • Author(s)
      M. Shiga and M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 171-184

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] "Review of Multi-component Molecular Orbital Theory" (Progress2007
    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      Quantum Chemistry Research, Ed. Erik O. Hoffman), NOVA Science Publishers

      Pages : 123-162

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kineric lsotope Effects in a Thermal[1,5]-Sigmatropic Hydrogen (or Deuterium)Shift From(Z)-1,3-pentadiene Treatment of Hydrogen Nuclei Primary Kinetic lsotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (Z)-1,3-pentadiene2007
    • Author(s)
      Y.ltou, S.Mori, T.Udagawa, M.Tachikawa, T.Lshimoto, and U.Nagashima
    • Journal Title

      J.Phys.Chem.A 111

      Pages : 261-267

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007
    • Author(s)
      M.Shiga and M.Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages : 171-184

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen(or Deuterium)Shift from (Z)-1,3-pentadiene2007
    • Author(s)
      Y.ltou, S.Mori, T.Udagawa, M.Tachikawa, T.Ishimoto, and U.Nagashima
    • Journal Title

      J.Phys.Chem.A 111

      Pages : 261-267

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007
    • Author(s)
      R.J.Buenker, H.-P.Liebermann, L.Pichl, M.Tachikawa, and M.Kimura
    • Journal Title

      J.Chem.Phys 126

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007
    • Author(s)
      M.Tachikawa
    • Journal Title

      J.Phys.Condensed Matter 19

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007
    • Author(s)
      S.Yokojima, K.Ryuo, M.Tachikawa, T.Kobayashi, K.Kanda, S.Nakamura, T.Ebisuzaki, T.Fukaminato, and M.Irie
    • Journal Title

      Physica E 40

      Pages : 301-305

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007
    • Author(s)
      R.J.Buenker, H.-P.Liebermann, L.Pichl, M.Tachikawa, and M.Kimura
    • Journal Title

      J.Chem.Phys 126

      Pages : 1043051-7

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] Conformational dependence of energy transfer between photochromic molecule and fluorescent dye2007
    • Author(s)
      S.Yokojima, K.Ryou, M.Tachikawa, T.Kobayashi, K.Kanda, S.Nakamura, T.Ebisuzaki, T.Fukaminato, and M.Lrie
    • Journal Title

      Physlca E 40

      Pages : 301-305

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007
    • Author(s)
      M.Tachikawa
    • Journal Title

      J.Phys.Condensed Matter 19

      Pages : 3652351-7

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19029038

  • [Journal Article] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys 124

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int J. Quantum Chem 106

      Pages : 1465-1476

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Positron binding to alkali-metal hydrides: role of molecular vibrations2006
    • Author(s)
      F. A. Gianturco; J. Franz, R. J. Buenker, H.-P. Liebermann, L. Pichl, J.-M. Rost, M. Tachikawa, M. Kimura
    • Journal Title

      Phys. Rev. A 73

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H…O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method2006
    • Author(s)
      T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Phys. Chem. A 110

      Pages : 7279-7285

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons2006
    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006
    • Author(s)
      T. Udagawa, M. Tachikawa
    • Journal Title

      J. Chem. Phys. 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on the dihydrogen bond of NH_4^+…BeH_2 by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      J. Chem. Phys 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006
    • Author(s)
      T. Kuchitsu, M. Tachikawa, M. Shiga
    • Journal Title

      Chem. Phys. Lett 433

      Pages : 193-198

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006
    • Author(s)
      T.Ishimoto, M.Tachikawa, U.Nagashima
    • Journal Title

      J.Chem.Phys. 124

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006
    • Author(s)
      T.Ishimoto, M.Tachikawa, U.Nagashima
    • Journal Title

      Int.J.Quantum Chem. 106

      Pages : 1465-1476

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006
    • Author(s)
      T.Kuchitsu, M.Tachikawa, M.Shiga
    • Journal Title

      Chem.Phys.Lett. 433

      Pages : 193-198

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006
    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 125

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds,Using the Multicomponent Molecular Orbital Method2006
    • Author(s)
      T.Udagawa, T.Ishimoto, H.Tokiwa, M.Tachikawa, U.Nagashima
    • Journal Title

      J.Phys.Chem.A 110

      Pages : 7279-7285

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on the dihydrogen bond of NH_4^+…BeH_2 by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      A.Hayashi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 125

    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006
    • Author(s)
      T.Udagawa and M.Tachikawa
    • Journal Title

      J.Chem.Phys 125

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006
    • Author(s)
      T.Kuchitsu, M.Tachikawa, and M.Shiga
    • Journal Title

      Chem.Phys.Lett 433

      Pages : 193-198

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] H/D isotope effect on the dihydrogen bond of NH_4^+・・・BeH_2 by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      A.Hayashi, M.Shiga, and M.Tachikawa
    • Journal Title

      J.Chem.Phys 125

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons2006
    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Chem.Phys 125

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds,Using the Multicomponent Molecular Orbital Method2006
    • Author(s)
      T.Udagawa, T.Ishimoto, H.Tokiwa, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Phys.Chem.A 110

      Pages : 7279-7285

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006
    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      Int.J.Quantum Chem 106

      Pages : 1465-1476

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] Positron binding to alkali-metal hydrides:role of molecular vibrations2006
    • Author(s)
      F.A.Gianturco, J.Franz, R.J.Buenker, H.-P.Liebermann, L.Pichl, J.-M.Rost, M.Tachikawa, and M.Kimura
    • Journal Title

      Phys.Rev.A 73

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006
    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Chem.Phys 124

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Journal Article] 気相中のグアニン異性体のダイマー形成に関する理論的分析2006
    • Author(s)
      高橋研志, 三枝洋之, 立川仁典
    • Journal Title

      分子構造総合討論会2006要旨集

    • Data Source
      KAKENHI-PROJECT-17550017

  • [Journal Article] Unrestricted density functional study on the adsorption of hydrogen molecule on nickel surface2005
    • Author(s)
      R.Ishiwatari, M.Tachikawa
    • Journal Title

      Jornal of Molecular Structure 735

      Pages : 243-248

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] Isotope Effect in Hydrogen/Deuterium-Absorbing Pd Nanoparticles Revealed by X-ray Powder Diffraction and by a Multi-Component MO Method2004
    • Author(s)
      T.Ishimoto, M.Tachikawa, M.Yamauchi, H.Kitagawa, H.Tokiwa, U.Nagashima
    • Journal Title

      Journal of Physical Society Japan 73

      Pages : 1775-1780

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] Note on geometry relaxation effects for molecules as a result of binding with a positron2004
    • Author(s)
      M.Tachikawa, R.J.Buenker, M.Kimura
    • Journal Title

      Journal of Chemical Physics 121

      Pages : 9191-91920

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] A Density Functional Study on Hydrated Clusters of Orthoboric Acid, B(OH)_3(H_2O)_n (n=1--5)2004
    • Author(s)
      M.Tachikawa
    • Journal Title

      Journal of Molecular Structure (THEOCHEM) 710

      Pages : 139-150

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation2004
    • Author(s)
      M.Tachikawa, M.Shiga
    • Journal Title

      Journal of Chemical Physics 121

      Pages : 5985-5991

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] Geometrical isotope effect of C-H...O type hydrogen bonds revealed by multi-component molecular orbital calculation2004
    • Author(s)
      T.Udagawa, T.Ishimoto, H.Tokiwa, M.Tachikawa, U.Nagashima
    • Journal Title

      Chemical Physics Letters 389

      Pages : 236-240

    • Data Source
      KAKENHI-PROJECT-15750020

  • [Journal Article] A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II-New Concept and New Methodology-
    • Author(s)
      K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H. Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada
    • Journal Title

      Bull. Chem. Soc. Japan (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19350014

  • [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach
    • Author(s)
      K. Koyanagi, Y. Kita, M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-21246018

  • [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules2017
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions
    • Place of Presentation
      The University of Tokyo, Komaba, Japan
    • Year and Date
      2017-01-21
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Presentation] 多原子分子の陽電子親和力に対するH/D同位体効果の理論的解析2017
    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      日本化学会 第97春季年会 (2017)
    • Place of Presentation
      慶応大学
    • Year and Date
      2017-03-16
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules2017
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions
    • Place of Presentation
      The University of Tokyo, Komaba, Japan
    • Year and Date
      2017-01-21
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Symposium of Quantum Beam Science
    • Place of Presentation
      Ibaraki University, Japan
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Presentation] Path Integral Simulation for Hydrogen bonded systems: Protonic quantum nature and its isotope effects2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Thai-Japan Symposium in Chemistry
    • Place of Presentation
      Chiang Mai University, Thailand
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 11th General Meeting of ACCMS-VO
    • Place of Presentation
      Tohoku University, Japan
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Presentation] シアン化水素における陽電子親和力の H/D 同位体効果の理論的解明2016
    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] トリフルオロ酢酸の水素核磁気遮蔽定数に関する分子振動と温度の寄与を含めた理論的研究2016
    • Author(s)
      渡邊佳晶、北幸海、立川仁典
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      14th International Workshop on Slow Positron Beam Techniques & Applications (SLOPOS14)
    • Place of Presentation
      Matsue, Japan
    • Year and Date
      2016-05-22
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-16H00780

  • [Presentation] Path integral simulation on muoniated radicals2016
    • Author(s)