• Search Research Projects
  • Search Researchers
  1. Back to previous page

TACHIKAWA Masanori  立川 仁典

ORCIDConnect your ORCID iD *help
… Alternative Names

TACHIKAWA Tomonori  立川 任典

Less
Researcher Number 00267410
Other IDs
Affiliation *help 2018 : 横浜市立大学, その他の研究科, 教授
2016 – 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
2015 – 2017 : 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 … More
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
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 / 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 / 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 / 混合基底関数 / たんぱく質 / Hydrogen-bonding / 並列化 / 水素化リチウム … 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

    (522results)

  • Co-Researchers

    (57People)

  •  量子多成分系理論の高度化とシステム構築：プロトニクス・ポジトロニクスへの展開Principal 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 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,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
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [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

  • [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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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-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] 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] 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] 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] 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] 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 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] 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] 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] 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] 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] 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] 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, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume : (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

    • 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

    • 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

  • [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)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences andEngineering (ICCMSE 2016)
    • Place of Presentation
      Athens, Greece
    • Year and Date
      2016-03-17
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-25
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International USMM &CMSI Workshop
    • Place of Presentation
      Hongo, Tokyo
    • Year and Date
      2016-01-05
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] 陽電子化合物の第一原理計算におけるモデルポテンシャルの実装2016
    • Author(s)
      武田湧，小山田隆行，北幸海，立川仁典
    • Organizer
      日本物理学会　第71回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-19
    • Data Source
      KAKENHI-PROJECT-26410020

  • [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-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-PROJECT-15KT0067

  • [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-PROJECT-15KT0067

  • [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-PROJECT-15KT0067

  • [Presentation] Theoretical analysis for stable structures of atmospheric ion NO3-(HNO3)2 and its water cluster2016
    • Author(s)
      Yukiumi Kita, Atsuko Ueda, Masanori Tachikawa
    • Organizer
      Twenty-first International Workshop on Quantum Systems in Chemistry, Physics, and Biology
    • Place of Presentation
      Vancouver, BC, Canada
    • Year and Date
      2016-07-02
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Path integral simulation on muoniated radicals2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences andEngineering (ICCMSE 2016)
    • Place of Presentation
      Athens, Greece
    • Year and Date
      2016-03-17
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International USMM &CMSI Workshop
    • Place of Presentation
      Hongo, Tokyo
    • Year and Date
      2016-01-05
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-25
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Path integral simulation on muoniated radicals2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences andEngineering (ICCMSE 2016)
    • Place of Presentation
      Athens, Greece
    • Year and Date
      2016-03-17
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International USMM &CMSI Workshop
    • Place of Presentation
      Hongo, Tokyo
    • Year and Date
      2016-01-05
    • Int'l Joint Research
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Path integral simulation on muoniated acetone radical2016
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-25
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Anharmonic vibrational state analyses of polyatomic molecules with quantum Monte Carlo method2015
    • Author(s)
      Y. Kita, O. Fujioka, and M. Tachikawa
    • Organizer
      Twentieth International Workshop on Quantum Systems in Chemistry, Physics and Biology
    • Place of Presentation
      Varna, Bulgaria
    • Year and Date
      2015-09-14
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods2015
    • Author(s)
      Yukiumi Kita, Yurika Yamada, Masanori Tachikawa
    • Organizer
      XXIX INTERNATIONAL CONFERENCE on Photonic, Electronic and Atomic Collisions
    • Place of Presentation
      Toledo, Spain
    • Year and Date
      2015-07-22
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] First-principles Calculation for Positron Binding to Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      6th JCS, International Symposium on Theoretical Chemistry
    • Place of Presentation
      Smolenice Castle, Slovakia
    • Year and Date
      2015-10-11
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Chemical Congress of Pacific Basin Societies 2015 (PACIFICHEM 2015)
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2015-12-15
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-15KT0067

  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods2015
    • Author(s)
      Yukiumi Kita, Yurika Yamada, Masanori Tachikawa
    • Organizer
      XVIII International Workshop on Low-Energy Positron and Positronium Physics
    • Place of Presentation
      Lisbon, Portugal
    • Year and Date
      2015-07-16
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26410020

  • [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2015
    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      日本コンピュータ化学会２０１５春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Data Source
      KAKENHI-PROJECT-26410020

  • [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2015
    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      第９回分子科学討論会２０１５東京
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Chemical Congress of Pacific Basin Societies 2015 (PACIFICHEM 2015)
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2015-12-15
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] First-principles Calculation for Positron Binding to Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      6th JCS, International Symposium on Theoretical Chemistry
    • Place of Presentation
      Smolenice Castle, Slovakia
    • Year and Date
      2015-10-11
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] First-principles Calculation for Positron Binding to Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      6th JCS, International Symposium on Theoretical Chemistry
    • Place of Presentation
      Smolenice Castle, Slovakia
    • Year and Date
      2015-10-11
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules2015
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Chemical Congress of Pacific Basin Societies 2015 (PACIFICHEM 2015)
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2015-12-15
    • Int'l Joint Research / Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Path Integral Simulation for Hydrogen Bondes Systems: Protonic Quantum Nature2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Pure and Applied Chemistry International Conference 2013
    • Place of Presentation
      The Tide Resort, Bangsaen Beachタイ（チョンブリー）
    • Invited
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISTCP-VIII (The VIIIth Congress of the International Society of Theoretical Chemical Physics)
    • Place of Presentation
      Budapest, Hungary
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ICPEAC2013 (XXVIII International Conference on Photonic, Electronic and Atomic Collisions)
    • Place of Presentation
      Lanzhou, China
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] 水素系の量子化学　－量子多成分系分子理論の開発－2013
    • Author(s)
      立川仁典
    • Organizer
      日本コンピュータ化学会2013年秋季年会
    • Place of Presentation
      伊都
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] エキゾチック分子系にむけた量子多成分系分子理論の開発2013
    • Author(s)
      立川仁典
    • Organizer
      化学反応経路探索のニューフロンティア２０１３
    • Place of Presentation
      京都
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara, Japan
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] 植物の生合成代謝経路や光防御機構の解明のための量子化学計算アプローチ2013
    • Author(s)
      立川仁典
    • Organizer
      The Chem-Bio Informatics Society 2013
    • Place of Presentation
      Funabori, Japan
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] PATH INTEGRAL MOLECULAR DYNAMICS SIMULATION: PROTONIC QUANTUM NATURE AND ITS ISOTOPE EFFECT2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISOTOPES2013
    • Place of Presentation
      Sopot, Poland
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      POSMOL2013 (XVII Int. Workshop on Low-Energy Positron and Positronium Physics & XVIII Int. Symposium on Electron-Molecule Collisions and Swarms)
    • Place of Presentation
      Kanazawa, Japan
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ICPEAC2013 (XXVIII International Conference on Photonic, Electronic and Atomic Collisions)
    • Place of Presentation
      Lanzhou, China
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      POSMOL2013 (XVII Int. Workshop on Low-Energy Positron and Positronium Physics & XVIII Int. Symposium on Electron-Molecule Collisions and Swarms)
    • Place of Presentation
      Kanazawa, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] エキゾチック分子系にむけた量子多成分系分子理論の開発2013
    • Author(s)
      立川仁典
    • Organizer
      化学反応経路探索のニューフロンティア２０１３
    • Place of Presentation
      京都
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 植物の生合成代謝経路や光防御機構の解明のための量子化学計算アプローチ2013
    • Author(s)
      立川仁典
    • Organizer
      The Chem-Bio Informatics Society 2013
    • Place of Presentation
      Funabori, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 水素系の量子化学　－量子多成分系分子理論の開発－2013
    • Author(s)
      立川仁典
    • Organizer
      日本コンピュータ化学会2013年秋季年会
    • Place of Presentation
      伊都
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] First-principles calculation for positron binding to molecules2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      6th Asia-Pacific Conference of Theoretical and Computational Chemsitry (APCTCC6)
    • Place of Presentation
      Gyeongju, Korea
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISTCP-VIII (The VIIIth Congress of the International Society of Theoretical Chemical Physics)
    • Place of Presentation
      Budapest, Hungary
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 量子化学的計算による人参薬効成分 Ginsenoside 類の神経細胞伸長活性の解明2013
    • Author(s)
      立川仁典・梅嵜 雅人・長嶋 雲兵
    • Organizer
      日本薬学会第133年会－和漢薬の科学基盤：共同研究による先駆的統合的解明－
    • Place of Presentation
      横浜
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 陽電子束縛化合物の第一原理計算、First-principles calculation for positron binding to molecules2013
    • Author(s)
      立川仁典
    • Organizer
      産業技術総合研究所講演会
    • Place of Presentation
      つくば
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 水素結合系におけるプロトンの量子効果2013
    • Author(s)
      立川仁典
    • Organizer
      日本物理学会第68回年次大会、領域11,9,7,12合同シンポジウム 「水素結合と分散力に関する第一原理計算の現状と課題」
    • Place of Presentation
      広島
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Path Integral Simulation for Hydrogen bonded systems: Protonic Quantum Nature2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Pure and Applied Chemistry International Conference (PACCON2013)
    • Place of Presentation
      Chonburi, Thailand
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] PATH INTEGRAL MOLECULAR DYNAMICS SIMULATION: PROTONIC QUANTUM NATURE AND ITS ISOTOPE EFFECT2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISOTOPES2013
    • Place of Presentation
      Sopot, Poland
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      6th Asia-Pacific Conference of Theoretical and Computational Chemsitry (APCTCC6)
    • Place of Presentation
      Gyeongju, Korea
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Path Integral Simulation for Hydrogen Bondes Systems: Protonic Quantum Nature2013
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Pure and Applied Chemistry International Conference 2013
    • Place of Presentation
      The Tide Resort, Bangsaen Beachタイ(チョンブリー)(招待講演)
    • Year and Date
      2013-01-24
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
    • Place of Presentation
      フィンランド（トゥルク）
    • Invited
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Asian International Seminar on Atomic and Molecular Physics
    • Place of Presentation
      台湾（台北）
    • Invited
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi Component Molecular Theory for Hydrogen　Bonded Systems and Positronic Compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Sevenh General Meeting of ACCMS-VO
    • Place of Presentation
      東北大学（宮城県）
    • Invited
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      Quantum Systems in Chemistry and Physics (QSCP)
    • Place of Presentation
      TURKU, FINLAND
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] First-principles Calculations for Positron-attached Molecules2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Sixth General Meeting of ACCMS-VO
    • Place of Presentation
      Sendai, Japan
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Bound states of positron with nitrile species with several multi-component molecular theories2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International Workshop on Positrons in Astrophysics
    • Place of Presentation
      Murren, Switzerland
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 4th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Fukuoka, Japan
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 4th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Fukuoka, Japan(招待講演)
    • Year and Date
      2012-03-06
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Bound states of positron with nitrile species with several multi-component molecular theories2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International Workshop on Positrons in Astrophysics
    • Place of Presentation
      Murren, Switzerland
    • Year and Date
      2012-03-21
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Asian International Seminar on Atomic and Molecular Physics (10AISAMP)
    • Place of Presentation
      Taipei, Taiwan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] 量子多成分系分子理論による水素系の量子シミュレーション2012
    • Author(s)
      立川仁典
    • Organizer
      ISSP ワークショップ「表面・界面における輸送と変換」
    • Place of Presentation
      東京大学, 物性研究所
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 4th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Fukuoka, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Bound states of positron with nitrile species with several multi-component molecular theories2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International Workshop on Positrons in Astrophysics
    • Place of Presentation
      Murren, Switzerland
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] First-principles Calculations for Positron-attached Molecules2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Sixth General Meeting of ACCMS-VO
    • Place of Presentation
      Sendai, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] First-principles Calculations for Positron-attached Molecules2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Sixth General Meeting of ACCMS-VO
    • Place of Presentation
      Sendai, Japan(招待講演)
    • Year and Date
      2012-02-12
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Seventh General Meeting of ACCMS-07
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
    • Place of Presentation
      フィンランド(トゥルク)
    • Year and Date
      2012-08-23
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Asian International Seminar on Atomic and Molecular Physics
    • Place of Presentation
      台湾(台北)
    • Year and Date
      2012-10-24
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi Component Molecular Theory for Hydrogen Bonded Systems and Positronic Compounds2012
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The Sevenh General Meeting of ACCMS-VO
    • Place of Presentation
      東北大学(宮城県)
    • Year and Date
      2012-11-24
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
    • Place of Presentation
      Kanazawa, Ishikawa
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
    • Place of Presentation
      Waseda, Tokyo
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Path Integral simulation for Hydrogen Bonded Systems: Protonic Quantum Nature and H/D Isotope Effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      14th Asian Chemical Congress
    • Place of Presentation
      Bangkok, Thailand
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Path integral simulation for hydrogen bonded systems : Protonic quantum nature and H/D isotope effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISOTOPES2011
    • Place of Presentation
      Provence-Alpes-Cote d'Azur, FRANCE(招待講演)
    • Year and Date
      2011-06-22
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Path Integral simulation for Hydrogen Bonded Systems : Protonic Quantum Nature and H/D Isotope Effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      14th Asian Chemical Congress
    • Place of Presentation
      Bangkok, Thailand(招待講演)
    • Year and Date
      2011-09-08
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
    • Place of Presentation
      Waseda, Tokyo
    • Year and Date
      2011-09-04
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
    • Place of Presentation
      Kanazawa, Ishikawa(招待講演)
    • Year and Date
      2011-09-14
    • Data Source
      KAKENHI-PUBLICLY-23104513

  • [Presentation] Path Integral simulation for Hydrogen Bonded Systems: Protonic Quantum Nature and H/D Isotope Effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      14th Asian Chemical Congress
    • Place of Presentation
      Bangkok, Thailand
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
    • Place of Presentation
      Waseda, Tokyo
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Path integral simulation for hydrogen bonded systems: Protonic quantum nature and H/D isotope effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISOTOPES2011
    • Place of Presentation
      Provence-Alpes-C&ocirc;te d’Azur, FRANCE
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
    • Place of Presentation
      Kanazawa, Ishikawa
    • Invited
    • Data Source
      KAKENHI-PROJECT-23350010

  • [Presentation] Path integral simulation for hydrogen bonded systems: Protonic quantum nature and H/D isotope effect2011
    • Author(s)
      Masanori Tachikawa
    • Organizer
      ISOTOPES2011
    • Place of Presentation
      Provence-Alpes-Cote d'Azur, FRANCE
    • Data Source
      KAKENHI-PROJECT-23655019

  • [Presentation] Development of multi-component density functional theory2008
    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of hydrogen-bonds in functionalized molecules by multi-component molecular orbital method2008
    • Author(s)
      M. Kaneko, T. Udagawa, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio quantum Monte Carlo study on hydrogen clusters2008
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of H/D isotope effects and temperature-dependency of charged water clusters by ab initio path-integral method2008
    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of electronic spectrum by ab initio path-integral molecular dynamics method2008
    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory2008
    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Molecular dynamics simulations of molecular ionization-process in MALDI2008
    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分分子軌道法を用いた機能性分子の水素結合に関する理論的研究2008
    • Author(s)
      金子 真人、宇田川 太郎、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 経路積分法を用いた水クラスターイオンの温度依存性と同位体効果の解析2008
    • Author(s)
      鈴木 机倫、志賀 基之、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio経路積分分子動力学法を用いた電子スペクトルの解析2008
    • Author(s)
      杉本 昌崇、志賀 基之、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] MALDIにおける分子イオン化過程に対する分子動力学シミュレーション2008
    • Author(s)
      畠山 允、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分量子モンテカルロ法による水素イオンクラスターの研究2008
    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 電子-核相関評価のための新規相関汎関数の開発2008
    • Author(s)
      宇田川 太郎, 常田 貴夫, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 古典的及び量子的な核の挙動を考慮した新規多成分量子波束法の開発2008
    • Author(s)
      奥田 順子, 朽津 敬史, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component quantum wave-packet with classical /quantum nuclear dynamics2008
    • Author(s)
      J. Okuda, T. Kuchitsu, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Multi-component quantum Monte Carlo study on charged-hydrogen clusters2008
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 電子-核相関評価のための新規相関汎関数の開発2008
    • Author(s)
      宇田川 太郎、常田 貴夫、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 第一原理量子モンテカルロ法による水素クラスターの研究2008
    • Author(s)
      北幸 海、前園 涼、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 電子-核相関評価のための新規相関汎関数の開発2008
    • Author(s)
      宇田川太郎, 常田貴夫, 立川仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分量子モンテカルロ法による水素イオンクラスターの研究2008
    • Author(s)
      北幸海, 前園涼, 立川仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 古典的及び量子的な核の挙動を考慮した新規多成分量子波束法の開発2008
    • Author(s)
      奥田順子, 朽津敬史, 立川仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 電子-核相関評価のための新規相関汎関数の開発2008
    • Author(s)
      宇田川太郎、常田貴夫、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分分子軌道法を用いた機能性分子の水素結合に関する理論的研究2008
    • Author(s)
      金子 真人、宇田川太郎、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 経路積分法を用いた水クラスターイオンの温度依存性と同位体効果の解析2008
    • Author(s)
      鈴木 机倫、志賀基之、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 第一原理量子モンテカルロ法による水素クラスターの研究2008
    • Author(s)
      北 幸海、前園涼、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio経路積分分子動力学法を用いた電子スペクトルの解析2008
    • Author(s)
      杉本昌崇、志賀基之、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] MALDIにおける分子イオン化過程に対する分子動力学シミュレーション2008
    • Author(s)
      畠山允、立川仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] アミノ酸およびペプチドのプロトン親和性に対する理論的研究2007
    • Author(s)
      畠山 允、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 第一原理量子モンテカルロ法による多原子分子への陽電子吸着に関する理論的研究2007
    • Author(s)
      北幸 海、前園 涼、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核・電子の量子効果を考慮した多成分密度汎関数理論の開発2007
    • Author(s)
      宇田川 太郎、立川 仁典
    • Organizer
      第10回理論化学討論会
    • Place of Presentation
      名古屋大学野依記念学術交流館
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核の量子効果が水素イオンクラスターに与える影響の考察2007
    • Author(s)
      杉本 昌崇、林愛 子、志賀 基之、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with path integral molecular dynamics2007
    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTCIII)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with path integral molecular dynamics2007
    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga and Masanori Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real'Systems
    • Place of Presentation
      京都大学桂キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核の量子効果が水素イオンクラスターに与える影響の考察2007
    • Author(s)
      杉本 昌崇, 志賀 基之, 立川 仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of the Multi-component Density Functional Theory2007
    • Author(s)
      Taro Udagawa, Takao Tsuneda, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTCIII)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of nuclear quantum effects on charged hydrogen clusters by ab initio path-integral molecular dynamics method2007
    • Author(s)
      M. Sugimoto、, A. Hayashi、, M. Shiga、, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis on the proton affinity of animo-acids and peptides2007
    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Quantum Monte Carlo study on positron adsorption in polyatomic molecule2007
    • Author(s)
      Y. Kita, R. Maezono、, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 経路積分法を用いた水和イオンクラスターの解析2007
    • Author(s)
      鈴木 机倫, 志賀 基之, 立川 仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分量子モンテカルロ法による多原子分子への陽電子吸着に関する理論的研究2007
    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核-電子相関評価のための新しい相関汎関数の開発2007
    • Author(s)
      宇田川 太郎, 常田 貴夫, 立川 仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory2007
    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      1st. Jpn. Soc. Mol. Sci
    • Place of Presentation
      Tohoku Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of hydrated ion clusters by ab initio path-integral molecular dynamics method2007
    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Organizer
      1st. Jpn. Soc. Mol. Sci
    • Place of Presentation
      Tohoku Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with path integral molecular dynamics2007
    • Author(s)
      Kimichi, Suzuki, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of the Multi-component Density Functional Theory2007
    • Author(s)
      Taro, Udagawa, Takao, Tsuneda, Masanori, Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on ' Theoretical & Computatinal Chemistry (APCTC III)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of nuclear quantum effects on charged hydrogen clusters by ab initio path-integral molecular dynamics method2007
    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Organizer
      62th. Autum. Phys. Soc. Jpn
    • Place of Presentation
      Hokkaido Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab Initio Quantum Monte Carlo Study onthe Positron Adsorption into Polyatomic Molecules2007
    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      62th. Autum. Phys. Soc. Jpn
    • Place of Presentation
      Hokkaido Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of the Multi-component Density Functional Theory2007
    • Author(s)
      T. Udagawa, M. Tachikawa
    • Organizer
      10th Theoretical Chemistry Symposium
    • Place of Presentation
      Nagoya Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with path integral molecular dynamics2007
    • Author(s)
      Kimichi, Suzuki, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of the Multi-component Density Functional Theory2007
    • Author(s)
      Taro Udagawa, Takao Tsuneda, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with pathintegral molecular dynamics2007
    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核・電子の量子効果を考慮した多成分密度汎関数理論の開発2007
    • Author(s)
      宇田川太郎、立川仁典
    • Organizer
      第10回理論化学討論会
    • Place of Presentation
      名古屋大学野依記念学術交流館
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核の量子効果が水素イオンクラスターに与える影響の考察2007
    • Author(s)
      杉本昌崇, 志賀基之, 立川仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 多成分量子モンテカルロ法による多原子分子への陽電子吸着に関する理論的研究2007
    • Author(s)
      北幸海, 前園涼, 立川仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 核-電子相関評価のための新しい相関汎関数の開発2007
    • Author(s)
      宇田川 太郎, 常田 貴夫, 立川仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 経路積分法を用いた水和イオンクラスターの解析2007
    • Author(s)
      鈴木 机倫, 志賀 基之, 立川仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with pathintegral molecular dynamics2007
    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga and Masanori Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      京都大学桂キャンパス
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio Molecular Orbital Study on the Positronic Compounds2006
    • Author(s)
      Masanori Tachikawa, Yukiumi Kita, and Ryo Maezono
    • Organizer
      International Conference on Quantum Simulators and Design 2006
    • Place of Presentation
      広島大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab intio Quamtum Monte Carlo Study on the Positronic Compounds2006
    • Author(s)
      Yukiumi Kita, Masanori Tachikawa, and Ryo Maezono
    • Organizer
      International Conference on Quantum Simulators and Design 2006
    • Place of Presentation
      広島大学
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Molecular dynamics of photochromic molecules in molecular field2006
    • Author(s)
      Y., Fujiu, S., Yokojima, M., Tachikawa, Jun-Wei Shen, Gao Qi, S., Nakamura, T., Fukaminato, M., Irie
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio quantum Monte Carlo study on porphyrine-metal complex2006
    • Author(s)
      J., Koseki, R., Maezono, M., Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of geometorical isotope effects in intermolecular hydrogen bonds in acetic acid multimers2006
    • Author(s)
      M. Kaneko, T., Udagawa, M., Tachikawa
    • Organizer
      Jpn. Soc. Wol. Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of the dimer-formation of guanine isomers in vacuum2006
    • Author(s)
      K., Takahashi, H., Saegusa, M., Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      Aiko, Hayashi, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation -In Memory of Professor Shuichi Nose-
    • Place of Presentation
      Hiyoshi
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006
    • Author(s)
      Masanori, TACHIKAWA
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of geometorical isotope effects in the lithium-bonded cluster by ab initio path-integral molecular dynamics method2006
    • Author(s)
      A., Hayashi, M., Shiga, M., Tachikawa
    • Organizer
      Jpn. Soc. MA Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio quantum-Monte Carlo study on positronic compounds2006
    • Author(s)
      Y., Kita, R., Maezono, M., Tachikawa
    • Organizer
      Jpn. Soc. MoL Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio quantum Monte Carlo calculation of the positron molecular compounds2006
    • Author(s)
      Yukiumi, Kita, Ryo, Maezono, Masanori, Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory2006
    • Author(s)
      Taro, Udagawa, Masanori, Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio Molecular Orbital Study on the Positronic Compounds2006
    • Author(s)
      Masanori, Tachikawa, Yukiumi, Kita, Ryo, Maezono
    • Organizer
      International Conibrence on Quantum Simulators and Design 2006
    • Place of Presentation
      Hiroshima Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio Quantum Monte Carlo Study on the Positronic Compounds2006
    • Author(s)
      Yukiumi, Kita, Masanori, Tachikawa, Ryo, Maezono
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006
    • Author(s)
      Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] H/D isotope effect on the lithium bonded cluster by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      Aiko, Hayashi, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory (MC_DFT)2006
    • Author(s)
      Taro, Udagawa, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Multi-Component Quantum Monte Carlo Study on the Positron-Molecular Compounds2006
    • Author(s)
      Yukiumi, Kita, Ryo, Maezono, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Theoretical analysis of hydrated ion clusters by ab initio path-integral molecular dynamics method2006
    • Author(s)
      M. Sugimoto, A. Hayashi, H. Ishibashi, M. Shiga, M. Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory2006
    • Author(s)
      Taro Udagawa, Masanori Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 第一原理量子モンテカルロ法による陽電子化合物の理論的解析2006
    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      Aiko Hayashi, Motoyuki Shiga, and Masanori Tachikawa
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation-ln Memory of Professor Shuichi Nose
    • Place of Presentation
      日吉、神奈川
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006
    • Author(s)
      Masanori TACHIKAWA
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio quantum Monte Carlo calculation of the positron molecular compounds2006
    • Author(s)
      Yukiumi Kita, Ryo Maezono, Masanori Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 場の中に置かれたフォトクロミック分子のダイナミクス2006
    • Author(s)
      藤生 泰山, 横島 智, 立川 仁典, 沈 君偉, Gao Qi, 中村 振一郎, 深港 豪, 入江 正浩
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 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解析2006
    • Author(s)
      高橋 研志, 三枝 洋之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] 酢酸多量体の分子間水素結合における幾何学的同位体効果に関する理論的研究2006
    • Author(s)
      金子 真人, 宇田川 太郎, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] ab initio経路積分法を用いた水素イオンクラスターの理論的解析2006
    • Author(s)
      杉本 昌崇, 林 愛子, 石橋 宏章, 志賀 基之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Multi-Component Quantum Monte Carlo Study on the Positron-Molecular Compounds2006
    • Author(s)
      Yukiumi Kita, Ryo Maezono, and Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Development of multi-component density functional theory(MC_DFT)2006
    • Author(s)
      Taro Udagawa, Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] H/D isotope effect on the lithium bonded cluster by ab initio path integral molecular dynamics simulation2006
    • Author(s)
      Aiko Hayashi, Motoyuki Shiga, and Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006
    • Author(s)
      Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio経路積分法によるリチウム結合クラスターおよびその同位体効果の解析2006
    • Author(s)
      林 愛子, 志賀 基之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] Ab initio量子モンテカルロ法を用いたポルフィリン金属錯体の理論的研究2006
    • Author(s)
      小関 準、前園 涼、立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014

  • [Presentation] The effect of molecular vibrations on the binding of a positron to polyatomic molecules
    • Author(s)
      Yukiumi Kita and Masanori Tachikawa
    • Organizer
      5th French-Japanese Workshop on Computational Methods in Chemist
    • Place of Presentation
      Strasbourg, France
    • Year and Date
      2014-06-30 – 2014-07-01
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      9th Congress on Electronic Structure: Principles and Applications. ESPA 2014
    • Place of Presentation
      Badajoz,Spain
    • Year and Date
      2014-07-02 – 2014-07-04
    • Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XIXth Quantum Systems in Chemistry, Physics and Biology (QSCP2014)
    • Place of Presentation
      Tamsui, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Vibrational enhancement of positron affinities of polyatomic molecules: theoretical study with multi-component molecular orbital and quantum Monte Carlo methods
    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      9th Congress on Electronic Structure: Principles and Applications
    • Place of Presentation
      Badajoz, Spain
    • Year and Date
      2014-07-02 – 2014-07-04
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Theoretical investigation of the effect of molecular vibrations on the binding of a positron to polyatomic molecules
    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      10th Congress of the World Association of Theoretical and Computational Chemists
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-05 – 2014-10-10
    • Data Source
      KAKENHI-PROJECT-26410020

  • [Presentation] Multi-component molecular theory for hydrogen-bonded systems and positronic compounds
    • Author(s)
      Masanori Tachikawa
    • Organizer
      5th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Strasbourg, France
    • Year and Date
      2014-06-30 – 2014-07-01
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      9th Congress on Electronic Structure: Principles and Applications. ESPA 2014
    • Place of Presentation
      Badajoz,Spain
    • Year and Date
      2014-07-02 – 2014-07-04
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XIXth Quantum Systems in Chemistry, Physics and Biology (QSCP2014)
    • Place of Presentation
      Tamsui, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] Positron-attachment to small molecules : Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences and Engineering 2015 (ICCMSE 2015)
    • Place of Presentation
      Athens, Greece, Metropolitan
    • Year and Date
      2015-03-20 – 2015-03-23
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Congress of the World Association of Theoretical and Computational Chemists (WATOC2014)
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-07 – 2014-10-11
    • Data Source
      KAKENHI-PUBLICLY-26102539

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      XIXth Quantum Systems in Chemistry, Physics and Biology (QSCP2014)
    • Place of Presentation
      Tamsui, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] Positron-attachment to small molecules : Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences and Engineering 2015 (ICCMSE 2015)
    • Place of Presentation
      Athens, Greece, Metropolitan
    • Year and Date
      2015-03-20 – 2015-03-23
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Congress of the World Association of Theoretical and Computational Chemists (WATOC2014)
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-07 – 2014-10-11
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      9th Congress on Electronic Structure: Principles and Applications. ESPA 2014
    • Place of Presentation
      Badajoz,Spain
    • Year and Date
      2014-07-02 – 2014-07-04
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] Multi-component molecular theory for hydrogen-bonded systems and positronic compounds
    • Author(s)
      Masanori Tachikawa
    • Organizer
      5th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Strasbourg, France
    • Year and Date
      2014-06-30 – 2014-07-01
    • Invited
    • Data Source
      KAKENHI-PUBLICLY-25104721

  • [Presentation] Multi-component molecular theory for hydrogen-bonded systems and positronic compounds
    • Author(s)
      Masanori Tachikawa
    • Organizer
      5th French-Japanese Workshop on Computational Methods in Chemistry
    • Place of Presentation
      Strasbourg, France
    • Year and Date
      2014-06-30 – 2014-07-01
    • Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Positron-attachment to small molecules : Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
    • Author(s)
      Masanori Tachikawa
    • Organizer
      The International Conference of Computational Methods in Sciences and Engineering 2015 (ICCMSE 2015)
    • Place of Presentation
      Athens, Greece, Metropolitan
    • Year and Date
      2015-03-20 – 2015-03-23
    • Invited
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] First-principles calculation for positron binding to molecules
    • Author(s)
      Masanori Tachikawa
    • Organizer
      10th Congress of the World Association of Theoretical and Computational Chemists (WATOC2014)
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-07 – 2014-10-11
    • Data Source
      KAKENHI-PROJECT-26620013

  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods
    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology
    • Place of Presentation
      Tamsui, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Data Source
      KAKENHI-PROJECT-26410020
  • 1.  SHIGA Motoyuki (40370407)
    # of Collaborated Projects : 6results
    # of Collaborated Products : 19results
  • 2.  NAGASHIMA Umpei (90164417)
    # of Collaborated Projects : 5results
    # of Collaborated Products : 24results
  • 3.  KITA YUKIUMI (40453047)
    # of Collaborated Projects : 5results
    # of Collaborated Products : 61results
  • 4.  TAKAHASHI Hiroaki (40063622)
    # of Collaborated Projects : 3results
    # of Collaborated Products : 0results
  • 5.  ITOH Koichi (40008503)
    # of Collaborated Projects : 3results
    # of Collaborated Products : 0results
  • 6.  YAMABE Shinichi (00109117)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 0results
  • 7.  NAGASE Shigeru (30134901)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 0results
  • 8.  KOGA Nobuaki (80186650)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 0results
  • 9.  SAIGUSA Hiroyuki (90162180)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 4results
  • 10.  MAEZONO RYO (40354146)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 23results
  • 11.  UDAGAWA TARO (70509356)
    # of Collaborated Projects : 2results
    # of Collaborated Products : 11results
  • 12.  HADA Masahiko (20228480)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 13.  TAKANO Keiko (00143701)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 14.  MATSUSHITA Toshio (80229468)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 15.  OKAZAKI Susumu (70194339)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 16.  AOYAGI Mutsumi (00260026)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 17.  MATSUZAWA Hidenori (30260847)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 18.  WASADA Hiroaki (90240796)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 19.  HASHIMOTO Kenro (40202254)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 20.  NANBU Shinkou (00249955)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 21.  NISHIKAWA Takeshi (50357703)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 22.  OHBA MASASHI (60115219)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 23.  SAKURAI Tetsuya (60187086)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 24.  KITAGAWA Takashi (60153095)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 25.  TADANO Hiroto (50507845)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 26.  SASAKI Tateaki (80087436)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 27.  IKEGAMI Tsutomu (80245612)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 28.  KAWANO SATOYUKI (00250837)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 29.  DOI Kentaro (20378798)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 30.  HANASAKI Itsuo (10446734)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 31.  TSUJI Tetsuro (00708670)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 32.  SHINTAKU Hirofumi (80448050)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 33.  TANIGUCHI Masateru (40362628)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 34.  HIBINO Hiroshi (70314317)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 35.  YUZAWA Tetsuro (40261200)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 36.  SAKAI Makoto (60298172)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 37.  下島 淳彦 (10267403)
    # of Collaborated Projects : 1results
    # of Collaborated Products : 0results
  • 38.