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Tachikawa Masanori  立川 仁典

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… Alternative Names

TACHIKAWA Masanori  立川 仁典

TACHIKAWA Tomonori  立川 任典

立川 仁典  タチカワ マサノリ

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Researcher Number 00267410
Other IDs
Affiliation (Current) 2023: 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
Affiliation (based on the past Project Information) *help 2022 – 2023: 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
2019 – 2021: 横浜市立大学, データサイエンス学部, 教授
2015 – 2018: 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 教授
2009 – 2016: Yokohama City University, 生命ナノシステム科学研究科, 教授
2015: 横浜市立大学, 大学院生命ナノシステム科学研究科, 教授 … 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 / Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields / Transformative Research Areas, Section (II) / Basic Section 32010:Fundamental physical chemistry-related / Transition State Control / Physical chemistry
Except Principal Investigator
Physical chemistry / Broad Section D / Basic Section 37020:Chemistry and chemical methodology of biomolecules-related / Physical chemistry / Fluid engineering / Engineering fundamentals
Keywords
Principal Investigator
陽電子化合物 / 量子多成分系分子理論 / H/D同位体効果 / 経路積分 / 低障壁水素結合 / 多成分系分子理論 / 水和機構 / 化学物理 / 多成分系量子化学手法 / 量子水素 … More / 量子シミュレーション / 経路積分法 / 量子モンテカルロ法 / H / ミューオン / ミューオニウム化合物 / 水素結合型強誘電体 / 超分子自己集合 / 歯車状両親媒性分子 / 溶媒効果 / 生体分子クラスター / 炭素材料への水素吸着 / プロトン / Colle-Salvetti型相関関数 / D同位体効果 / 水素結合 / 多成分系量子モンテカルロ法 / 多成分系密度汎関数法 / 生体分子 / クラスター / 原子・分子物理 / 水素 / 同位体効果 / プロトンダイナミクス / 配置間相互作用法 / 高感度緑色蛍光タンパク質 / データ科学 / 水素の量子効果 / 重水素濃縮 / ミューオン化合物 / 生体超分子 / 量子多成分系理論 / タンパク質 / 量子論的反応経路 / 量子論的遷移状態 / Colle-Salvetti functional / D isotope effect / Hydrogen-bonding / Positronic compounds / Multi-component QMC / Multi-component DFT / Multi-component molecular theory / ポルフィリン / 四角酸 / たんぱく質 / 光活性黄色タンパク質 / 二電子基底 / 分子振動解析 / 並列アルゴリズム / ポジトロ二クス / プロト二クス / 経路積分シミュレーション / ポジトロニクス / プロトニクス / 多成分系経路積分法 / フッ化物イオン水和クラスター / 水素化リチウム / 水素吸蔵合金 / プロトン水和クラスター / 並列化 / ab initio経路積分法 / ab initio多成分分子軌道法 / 混合基底関数 / GUGA / 経路積分分子動力学法 / 重水素効果 / 酸水和クラスター / 多成分分子軌道法 … More
Except Principal Investigator
陽電子 / 量子化学計算 / レーザー脱離 / 量子化学 / 光励起分子ダイナミックス / ポジトロニウムボースアインシュタイン凝縮 / キラル分子 / 強相関電子系 / スピン / LED / メタボローム / 二次代謝 / 一次代謝 / 機械学習 / メタボロミクス / UVスペクトル / アントシアニン / 分子軌道計算 / 二次代謝物 / シロイヌナズナ / 植物 / 量子モンテカルロ法 / 振動励起 / H/D同位体効果 / 陽電子親和力 / Tautomerization / Nucleosides / Hydrated clusters / DNA bases / Laser Desoption / 互変異性体 / ヌクレオシド / 水和クラスター / DNA塩基 / Picosecond time-resolved Raman Spectroscopy / Photochemistry / Physiologically active substances / ピコ秒時間分解紫外可視吸収 / ピコ秒時間分解ラマン分光 / ラマン分光 / ピコ秒時間分解 / ピコ秒時間分解ラマン / クロルプロマジン / NADH / 時間分解紫外可視吸収 / 時間分解赤外吸収 / 時間分解ラマン / ピコ秒時間分解分光 / 光化学 / 生理活性物質 / DNAシークエンシング / 神経科学 / 環境工学 / 人工臓器 / 次世代電池 / イオンチャネル / DNAシーケシング / バイオナノ流動ダイナミクス / 分子流体力学 / 分子流体工学 / 表面・界面 / マイクロ・ナノデバイス / 制限ナノ空間 / 量子・分子流動ダイナミクス / 次世代シミュレーション / 基盤ソフトウエア / 基盤ソフトウェア / 固有値解析 / シミュレーション工学 / 化学修飾 / 修飾塩基 / 非調和振動計算 / 塩基ヌクレオチド / 赤外振動スペクトル / 核酸塩基 / クラスター / 文献収集 / 非経験的計算 / 文献検索 / データーベース / 理論化学 / QCLDB II / QCDB / 自動収集システム / 文献データベース / 文献収集活動 / QCLDB / 計算科学 / システム開発 / 収集・査読 / 計算化学 / 文献データーベース / 時間分解紫外・可視吸収 / 時間分解ラマン分光 / ダイナミックス / 光励起分子 / 時間分解振動分光 Less
  • Research Projects

    (33 results)
  • Research Products

    (870 results)
  • Co-Researchers

    (63 People)
  •  Deuterium enrichment mechanism in interstellar molecular clouds by novel quantum chemistry considering nuclear quantum effectPrincipal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2023 – 2024
    • Research Category
      Grant-in-Aid for Transformative Research Areas (A)
    • Review Section
      Transformative Research Areas, Section (II)
    • Research Institution
      Yokohama City University
  •  Science advances by spin-polarized positron beam

    • Principal Investigator
      河裾 厚男
    • Project Period (FY)
      2023 – 2027
    • Research Category
      Grant-in-Aid for Scientific Research (S)
    • Review Section
      Broad Section D
    • Research Institution
      National Institutes for Quantum Science and Technology
  •  Combining quantum multicomponent molecular theory and data science to understand the mechanism of physical properties in low-barrier hydrogen-bonded systemsPrincipal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2023 – 2024
    • Research Category
      Grant-in-Aid for Challenging Research (Exploratory)
    • Review Section
      Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields
    • Research Institution
      Yokohama City University
  •  Development of multicomponent molecular theories for accurate prediction and elucidation of hydrogen-functional mechanismPrincipal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2021 – 2022
    • 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
  •  Digital chemical mapping by treatment of narrow-band LED light in the plant metabolome

    • Principal Investigator
      Kusano Miyako
    • Project Period (FY)
      2019 – 2021
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 37020:Chemistry and chemical methodology of biomolecules-related
    • Research Institution
      University of Tsukuba
  •  Development of multicomponent quantum chemistry methods for accurate prediction and elucidation of hydrogen-functional mechanismPrincipal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2019 – 2020
    • 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 of quantum chemical ab initio methods for accurate simulation of exotic moleculesPrincipal Investigator

    • Principal Investigator
      立川 仁典
    • Project Period (FY)
      2019 – 2020
    • 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 quantum multicomponent theories and these application to protonics and positronicsPrincipal Investigator

    • Principal Investigator
      Tachikawa Masanori
    • 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 Investigator

    • 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
  •  Qquantum transition state and quantum reaction path, and these application to chemical reactionsPrincipal Investigator

    • Principal Investigator
      Tachikawa Masanori
    • Project Period (FY)
      2015 – 2018
    • 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 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [Book] 陽電子束縛化合物の第一原理計算2012

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

    • Author(s)
      立川仁典、北幸海
    • Publisher
      化学(最新のトピックス)
    • Data Source
      KAKENHI-PROJECT-23655019
  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌, vol.622007

    • Author(s)
      立川 仁典, 季村 峯生, L. Pichi
    • Publisher
      日本物理学会
    • Data Source
      KAKENHI-PROJECT-19029038
  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌,2007

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

    • Author(s)
      立川 仁典, 季村 峯生, L.Pichl
    • Publisher
      日本物理学会
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014
  • [Book] Review of Multi-component Molecular Orbital Theory(Progress in Quantum Chemistry Research, Ed.Erik O.Hoffman)2007

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

    • Author(s)
      T.Udagawa and M.Tachikawa
    • Publisher
      NOVA Science Publishers
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-18350014
  • [Journal Article] Atomic mass dependence of the nuclear quantum effect in NH4+(H2O)2022

    • Author(s)
      Kuwahata Kazuaki、Tachikawa Masanori
    • Journal Title

      Chemical Physics

      Volume: 553 Pages: 111381-111381

    • DOI

      10.1016/j.chemphys.2021.111381

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-22KJ2564
  • [Journal Article] Spontaneous radiative dissociation of the second bound state of positronium hydride2022

    • Author(s)
      Yamashita Takuma、Hiyama Emiko、Yoshida Daisuke、Tachikawa Masanori
    • Journal Title

      Physical Review A

      Volume: 105 Issue: 1 Pages: 012814-012814

    • DOI

      10.1103/physreva.105.012814

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20K14381, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PUBLICLY-21H00115
  • [Journal Article] Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study2022

    • Author(s)
      Udagawa Taro、Kuwahata Kazuaki、Tachikawa Masanori
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1208 Pages: 113542-113542

    • DOI

      10.1016/j.comptc.2021.113542

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-21K04991, KAKENHI-PROJECT-22KJ2564
  • [Journal Article] Development of anharmonic vibrational structure theory using backflow transformation2022

    • Author(s)
      Ishii Kiriko、Shimazaki Tomomi、Tachikawa Masanori、Kita Yukiumi
    • Journal Title

      Chemical Physics Letters

      Volume: 787 Pages: 139263-139263

    • DOI

      10.1016/j.cplett.2021.139263

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model2022

    • Author(s)
      Kimura Yuka、Kanematsu Yusuke、Sakagami Hiroki、Rivera Rocabado David S.、Shimazaki Tomomi、Tachikawa Masanori、Ishimoto Takayoshi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 126 Issue: 1 Pages: 155-163

    • DOI

      10.1021/acs.jpca.1c08514

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] H/D Isotope Effects in Keto-Enol Tautomerism of β-Dicarbonyl Compounds —Importance of Nuclear Quantum Effects of Hydrogen Nuclei—2021

    • Author(s)
      Udagawa Taro、Murphy Rhys B.、Darwish Tamim A.、Tachikawa Masanori、Mori Seiji
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 94 Issue: 7 Pages: 1954-1962

    • DOI

      10.1246/bcsj.20210083

    • NAID

      130008076866

    • ISSN
      0009-2673, 1348-0634
    • Year and Date
      2021-07-15
    • Language
      English
    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-21K04991, KAKENHI-PROJECT-21K05016
  • [Journal Article] Path Integral Molecular Dynamics Study on NH4+(H2O)2021

    • Author(s)
      Kuwahata Kazuaki、Tachikawa Masanori
    • Journal Title

      Few-Body Systems

      Volume: 62 Issue: 4 Pages: 96-102

    • DOI

      10.1007/s00601-021-01689-y

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-22KJ2564
  • [Journal Article] A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory2021

    • Author(s)
      Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 37 Pages: 21078-21086

    • DOI

      10.1039/d1cp02047a

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters2021

    • Author(s)
      Tachikawa Masanori、Yoshida Daisuke
    • Journal Title

      Few-Body Systems

      Volume: 62 Issue: 3 Pages: 48-53

    • DOI

      10.1007/s00601-021-01636-x

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Positron Binding and Annihilation Properties of Amino Acid Systems2021

    • Author(s)
      Ozaki Maya、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 44 Pages: 29449-29458

    • DOI

      10.1021/acsomega.1c03409

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-21K04983
  • [Journal Article] Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene2021

    • Author(s)
      R. Iida, H. Suzuki, T. Takayanagi, M. Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume: 104 Issue: 6

    • DOI

      10.1103/physreva.104.062807

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05365, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide2021

    • Author(s)
      Furushima Miku、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 38 Pages: 21512-21520

    • DOI

      10.1039/d1cp02808a

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026, KAKENHI-PROJECT-21K04983
  • [Journal Article] H/D isotope effect between adsorbed water (H2O, D2O, and HDO) and H2O- and D2O-ice Ih(0001) basal surfaces based on the combined plane wave and localized basis set method2021

    • Author(s)
      Ishimoto Takayoshi、Sakagami Hiroki、Kanematsu Yusuke、Tachikawa Masanori
    • Journal Title

      Applied Surface Science

      Volume: 561 Pages: 150100-150100

    • DOI

      10.1016/j.apsusc.2021.150100

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method2021

    • Author(s)
      Sakagami Hiroki、Tachikawa Masanori、Ishimoto Takayoshi
    • Journal Title

      RSC Advances

      Volume: 11 Issue: 17 Pages: 10253-10257

    • DOI

      10.1039/d0ra10796d

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-19H05062, KAKENHI-PUBLICLY-19H05155, KAKENHI-PLANNED-20H05739, KAKENHI-PROJECT-18K05035, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism2021

    • Author(s)
      Yodsin Nuttapon、Sakagami Hiroki、Udagawa Taro、Ishimoto Takayoshi、Jungsuttiwong Siriporn、Tachikawa Masanori
    • Journal Title

      Molecular Catalysis

      Volume: 504 Pages: 111486-111486

    • DOI

      10.1016/j.mcat.2021.111486

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PUBLICLY-19H05062, KAKENHI-PUBLICLY-19H05155, KAKENHI-PLANNED-20H05739, KAKENHI-PROJECT-18K05035, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-21H00026
  • [Journal Article] Experimental and Computational Analyses of the Oxidation Mechanism of the Poly(arylsilane) Family as the Side Reaction during the Baking Process2020

    • Author(s)
      Kobayashi Osamu、Noda Kunihiro、Ikuma Naohiko、Shiota Dai、Ishimoto Takayoshi、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 29 Pages: 16149-16158

    • DOI

      10.1021/acs.jpcc.0c02416

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations2020

    • Author(s)
      Daengngern Rathawat、Kobayashi Osamu、Kungwan Nawee、Ngaojampa Chanisorn、Tachikawa Masanori
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 120 Issue: 10

    • DOI

      10.1002/qua.26179

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-19H05155
  • [Journal Article] Nuclear Quantum Effect on the Geometry of NH<sub>4</sub><sup>+</sup>(H<sub>2</sub>O)2020

    • Author(s)
      Kuwahata Kazuaki、Tachikawa Masanori
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 93 Issue: 12 Pages: 1558-1563

    • DOI

      10.1246/bcsj.20200120

    • NAID

      130007955871

    • ISSN
      0009-2673, 1348-0634
    • Year and Date
      2020-12-15
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes2020

    • Author(s)
      Kobayashi Osamu、Kato Tomoki、Mashiko Takako、Haketa Yohei、Maeda Hiromitsu、Tachikawa Masanori
    • Journal Title

      RSC Advances

      Volume: 10 Issue: 20 Pages: 12013-12024

    • DOI

      10.1039/c9ra09285d

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K05444, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01968, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-19H05155
  • [Journal Article] A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers2020

    • Author(s)
      Kanematsu Yusuke、Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao、Tachikawa Masanori
    • Journal Title

      Chemical Physics Letters

      Volume: 741 Pages: 137091-137091

    • DOI

      10.1016/j.cplett.2020.137091

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-19K05397, KAKENHI-PLANNED-18H05516, KAKENHI-PLANNED-18H05517, KAKENHI-PUBLICLY-19H05056, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H05225, KAKENHI-PROJECT-17K18746, KAKENHI-PROJECT-16H04010, KAKENHI-PROJECT-18H01945, KAKENHI-PUBLICLY-19H05155
  • [Journal Article] Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method2020

    • Author(s)
      Hiroki Sakagami, Masanori Tachikawa, Takayoshi Ishimoto
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 120 Issue: 16

    • DOI

      10.1002/qua.26275

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18K05035, KAKENHI-PUBLICLY-19H05062, KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063
  • [Journal Article] Positron-electron correlation polarization potential model for positron binding in polyatomic molecules2020

    • Author(s)
      Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi, M. Tachikawa
    • Journal Title

      J. Comp. Chem.

      Volume: 41 Issue: 17 Pages: 1576-1585

    • DOI

      10.1002/jcc.26200

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05365, KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules2020

    • Author(s)
      Ono Kuniaki、Oyamada Takayuki、Kita Yukiumi、Tachikawa Masanori
    • Journal Title

      The European Physical Journal D

      Volume: 74 Issue: 5 Pages: 1-8

    • DOI

      10.1140/epjd/e2020-100538-3

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Theoretical calculation of positron annihilation spectrum using positron‐electron correlation‐polarization potential2020

    • Author(s)
      Y. Sugiura, T. Takayanagi, M. Tachikawa
    • Journal Title

      Int. J. Quantum Chem.

      Volume: 120 Issue: 22

    • DOI

      10.1002/qua.26376

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05365, KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion2020

    • Author(s)
      Ito Shumpei、Yoshida Daisuke、Kita Yukiumi、Tachikawa Masanori
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 22 Pages: 224305-224305

    • DOI

      10.1063/5.0022673

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18K05041, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters2020

    • Author(s)
      Ishida Yusuke、Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Chem. Lett.

      Volume: 49 Issue: 6 Pages: 745-748

    • DOI

      10.1246/cl.200198

    • NAID

      130007852141

    • ISSN
      0366-7022, 1348-0715
    • Year and Date
      2020-06-05
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18K05028, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Determining if Reaction Selectivity Can Be Controlled by the H/D Isotope Effect in CH・・・O Interactions2020

    • Author(s)
      Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Organic Letters

      Volume: 22 Issue: 24 Pages: 9439-9443

    • DOI

      10.1021/acs.orglett.0c03351

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18K05028, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations2020

    • Author(s)
      H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume: 102 Issue: 5

    • DOI

      10.1103/physreva.102.052830

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K05365, KAKENHI-PUBLICLY-19H05155, KAKENHI-PUBLICLY-19H05063, KAKENHI-PROJECT-18H01945
  • [Journal Article] Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study2019

    • Author(s)
      Ishibashi Rina、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 92 Issue: 3 Pages: 592-599

    • DOI

      10.1246/bcsj.20180308

    • NAID

      130007611380

    • ISSN
      0009-2673, 1348-0634
    • Year and Date
      2019-03-15
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Hydration effect on positron binding ability for proline: Positron attachment induces proton-transfer to form zwitterionic structure2019

    • Author(s)
      K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume: 123 Issue: 6 Pages: 1217-1224

    • DOI

      10.1021/acs.jpca.8b11653

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0093, KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules2019

    • Author(s)
      Mashiko Takako、Hiraoka Shuichi、Nagashima Umpei、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 123 Issue: 24 Pages: 5176-5180

    • DOI

      10.1021/acs.jpcb.9b02156

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Polarizability and isotope effects on dispersion interactions in water2019

    • Author(s)
      Zhan Yi-Yang、Jiang Qi-Chun、Ishii Kentaro、Koide Takuya、Kobayashi Osamu、Kojima Tatsuo、Takahashi Satoshi、Tachikawa Masanori、Uchiyama Susumu、Hiraoka Shuichi
    • Journal Title

      Communications Chemistry

      Volume: 2 Issue: 1 Pages: 1-8

    • DOI

      10.1038/s42004-019-0242-0

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering2019

    • Author(s)
      Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Comp. Theo. Chem.

      Volume: 1147 Pages: 1-7

    • DOI

      10.1016/j.comptc.2018.11.013

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0093, KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer2019

    • Author(s)
      Io Aiko、Kawatsu Tsutomu、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 37 Pages: 7950-7955

    • DOI

      10.1021/acs.jpca.9b04407

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] Application of Quantum Chemical Calculation for Prediction of Ultraviolet-vis Spectrum of Plant Self-protective MetabolitesProduced by UV-B Irradiation2019

    • Author(s)
      KUWAHATA Kazuaki、SAKUMA Yui、KAWASHIMA Yukio、FUKUSHIMA Atsushi、NAGASHIMA Umpei、KUSANO Miyako、TACHIKAWA Masanori
    • Journal Title

      J. Comput. Chem. Jpn.

      Volume: 18 Issue: 2 Pages: 108-114

    • DOI

      10.2477/jccj.2019-0002

    • NAID

      130007684613

    • ISSN
      1347-1767, 1347-3824
    • Language
      Japanese
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K05711, KAKENHI-PROJECT-17K07663
  • [Journal Article] Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile2019

    • Author(s)
      Hideya Sugimoto, Masanori Tachikawa, Taro Udagawa
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 119(10) Issue: 10

    • DOI

      10.1002/qua.25895

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18K05028, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential2019

    • Author(s)
      Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa
    • Journal Title

      Eur. Phys. J. D

      Volume: 73 Issue: 8 Pages: 1621-10

    • DOI

      10.1140/epjd/e2019-100147-y

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-19K05365, KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18H01945
  • [Journal Article] One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions2019

    • Author(s)
      Wakahara Takatsugu、Nagaoka Kahori、Nakagawa Akari、Hirata Chika、Matsushita Yoshitaka、Miyazawa Kun’ichi、Ito Osamu、Wada Yoshiki、Takagi Makito、Ishimoto Takayoshi、Tachikawa Masanori、Tsukagoshi Kazuhito
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 12 Issue: 2 Pages: 2878-2883

    • DOI

      10.1021/acsami.9b18784

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-19H05063, KAKENHI-PUBLICLY-19H05155, KAKENHI-PROJECT-18J10122, KAKENHI-PROJECT-18H01945
  • [Journal Article] A Balance Between van der Waals and Cation-π Interactions That Stabilizes Hydrophobic Assemblies2018

    • Author(s)
      Zhan Yi-Yan、Kojima Tatsuo、Koide Takuya、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      Chemistry - A European Journal

      Volume: - Issue: 36 Pages: 9130-9135

    • DOI

      10.1002/chem.201801376

    • Peer Reviewed
    • Data Source
      KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Hyperthermostable cube-shaped assembly in water2018

    • Author(s)
      Zhan Yi-Yang、Ogata Kazuho、Kojima Tatsuo、Koide Takuya、Ishii Kentaro、Mashiko Takako、Tachikawa Masanori、Uchiyama Susumu、Hiraoka Shuichi
    • Journal Title

      Communications Chemistry

      Volume: 1 Issue: 1 Pages: 14-14

    • DOI

      10.1038/s42004-018-0014-2

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-16H00770, KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies2018

    • Author(s)
      Zhan Yi-Yang、Tanaka Naru、Ozawa Yuka、Kojima Tatsuo、Mashiko Takako、Nagashima Umpei、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      The Journal of Organic Chemistry

      Volume: - Issue: 9 Pages: 5132-5137

    • DOI

      10.1021/acs.joc.8b00495

    • Peer Reviewed
    • Data Source
      KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study2018

    • Author(s)
      Harada Ryuhei、Mashiko Takako、Tachikawa Masanori、Hiraoka Shuichi、Shigeta Yasuteru
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 14 Pages: 9115-9122

    • DOI

      10.1039/c8cp00284c

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-16H06164, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Reduction of OH vibrational frequencies in amino acids by positron attachment2018

    • Author(s)
      Y. Sugiura, K. Suzuki, T. Takayanagi, M. Tachikawa, and Y. Kita
    • Journal Title

      J. Comp. Chem.

      Volume: 39 Issue: 25 Pages: 2060-2066

    • DOI

      10.1002/jcc.25387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-17KT0093, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO2018

    • Author(s)
      Udagawa Taro、Tachikawa Masanori
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 7 Pages: 3878-3888

    • DOI

      10.1039/c7ra13110k

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-16K17851, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Semi-quantitative evaluation of molecular meshing via surface analysis with varying probe radii2018

    • Author(s)
      Tanaka Naru、Zhan Yi-Yang、Ozawa Yuka、Kojima Tatsuo、Koide Takuya、Mashiko Takako、Nagashima Umpei、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      Chemical Communications

      Volume: 54 Issue: 27 Pages: 3335-3338

    • DOI

      10.1039/c8cc00695d

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Quantum fluctuations of a fullerene cage modulate its internal magnetic environment2018

    • Author(s)
      Kawatsu Tsutomu、Tachikawa Masanori
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 3 Pages: 1673-1684

    • DOI

      10.1039/c7cp06401b

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05663, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Nuclear quantum effect and H/D isotope effect on Cl・ + (H2O)n → HCl + OH・(H2O)n?1 (n = 1?3) reactions2018

    • Author(s)
      Sugiura Keita、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      RSC Advances

      Volume: 8 Issue: 31 Pages: 17191-17201

    • DOI

      10.1039/c8ra02679c

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Quantum dynamics calculations for e + ?+?LiH?→?Li + ?+?[H ? ;? e + ] dissociative positron attachment using a pseudopotential model2018

    • Author(s)
      Suzuki Kento、Takayanagi Toshiyuki、Kita Yukiumi、Tachikawa Masanori、Oyamada Takayuki
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1123 Pages: 135-141

    • DOI

      10.1016/j.comptc.2017.11.023

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PUBLICLY-16H00932, KAKENHI-PROJECT-17KT0093, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Strong Hydrogen Bonds at the Interface between Proton-Donating and -Accepting Self-Assembled Monolayers on Au(111)2018

    • Author(s)
      Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Kanematsu Yusuke、Tachikawa Masanori、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao
    • Journal Title

      Langmuir

      Volume: 34 Issue: 5 Pages: 2189-2197

    • DOI

      10.1021/acs.langmuir.7b03451

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K05744, KAKENHI-PROJECT-17K18746, KAKENHI-PUBLICLY-16H00780, KAKENHI-PUBLICLY-17H05143, KAKENHI-PROJECT-15K05389, KAKENHI-PROJECT-26610096, KAKENHI-PROJECT-18H01945, KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-16H04010
  • [Journal Article] A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters2018

    • Author(s)
      Kawashima Yukio、Sawada Keisuke、Nakajima Takahito、Tachikawa Masanori
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 1 Pages: 172-180

    • DOI

      10.1002/jcc.25562

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18H01945, 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

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • 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)
      Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa
    • Journal Title

      RSC Advances

      Volume: 7 Issue: 15 Pages: 9328-9337

    • DOI

      10.1039/c6ra28271g

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PROJECT-16K17851, KAKENHI-PROJECT-15KT0067, 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, M. Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume: 674 Pages: 168-172

    • DOI

      10.1016/j.cplett.2017.02.073

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-15H00988, KAKENHI-PROJECT-24340074, KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-17K18746, KAKENHI-PROJECT-16H04010, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-26610096
  • [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

    • Peer Reviewed / Acknowledgement Compliant
    • 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

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780
  • [Journal Article] Solvent Dependence of Double Proton Transfer in the Formic Acid?Formamidine Complex: Path Integral Molecular Dynamics Investigation2017

    • Author(s)
      Kungwan Nawee、Ngaojampa Chanisorn、Ogata Yudai、Kawatsu Tsutomu、Oba Yuki、Kawashima Yukio、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 39 Pages: 7324-7334

    • DOI

      10.1021/acs.jpca.7b07010

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-16K05676, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-26410030
  • [Journal Article] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules2017

    • Author(s)
      T. Mashiko, S. Hiraoka, U, Nagashima, and M. Tachikawa,
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 19 Issue: 2 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] Asymmetric hydrogen bonding in formic acid?nitric acid dimer observed by quantum molecular dynamics simulations2017

    • Author(s)
      Ngaojampa Chanisorn、Kawatsu Tsutomu、Oba Yuki、Kungwan Nawee、Tachikawa Masanori
    • Journal Title

      Theoretical Chemistry Accounts

      Volume: 136 Issue: 3

    • DOI

      10.1007/s00214-017-2057-3

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0067, 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: 印刷中

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

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-15KT0067
  • [Journal Article] Quantitative Analysis of Self-Assembly Process of a Pd2L4 Cage Consisting of Rigid Ditopic Ligands2017

    • Author(s)
      Kai Shumpei、Mart?-Centelles Vicente、Sakuma Yui、Mashiko Takako、Kojima Tatsuo、Nagashima Umpei、Tachikawa Masanori、Lusby Paul J.、Hiraoka Shuichi
    • Journal Title

      Chemistry - A European Journal

      Volume: 24 Issue: 3 Pages: 663-671

    • DOI

      10.1002/chem.201704285

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005
  • [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

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

    • Peer Reviewed / Acknowledgement Compliant
    • 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: in press

    • Peer Reviewed / Acknowledgement Compliant
    • 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

      Chem. Phys. Lett.

      Volume: 675 Pages: 118-123

    • DOI

      10.1016/j.cplett.2017.03.025

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020, KAKENHI-PROJECT-15K05375, KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-16H00780
  • [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

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780
  • [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] The Effect of Solvent and Coordination Environment of Metal Source on the Self-Assembly Pathway of a Pd(II)-Mediated Coordination Capsule2017

    • Author(s)
      Kai Shumpei、Sakuma Yui、Mashiko Takako、Kojima Tatsuo、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      Inorganic Chemistry

      Volume: 56 Issue: 20 Pages: 12652-12663

    • DOI

      10.1021/acs.inorgchem.7b02152

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PUBLICLY-16H00780, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102005
  • [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

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

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26620013
  • [Journal Article] QM/MM Study on Sialyltransferase Reaction Mechanism2016

    • Author(s)
      Y. Hamada, Y. Kanematsu, and M. Tachikawa,
    • Journal Title

      Biochemistry

      Volume: 55 Issue: 40 Pages: 5764-5771

    • DOI

      10.1021/acs.biochem.6b00267

    • 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: in press

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      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 Issue: 8

    • DOI

      10.1007/s00214-016-1958-x

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780
  • [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] Positron Binding Properties of Glycine and Its Aqueous Complexes2016

    • Author(s)
      M. Nummela, H. Raebiger, D. Yoshida, and M. Tachikawa,
    • Journal Title

      J. Phys. Chem. A

      Volume: 120 Issue: 23 Pages: 4037-4042

    • DOI

      10.1021/acs.jpca.6b01780

    • Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
    • 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: in press

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

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26410020
  • [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 Issue: 6

    • DOI

      10.1063/1.4960077

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting Trp 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

      The Plant Journal

      Volume: 87 Issue: 3 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] 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 Issue: 6

    • DOI

      10.1140/epjd/e2016-70140-7

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, 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)22016

    • Author(s)
      K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 43 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, KAKENHI-PROJECT-16H04010
  • [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

      J. Comput. Chem.

      Volume: 37 Issue: 23 Pages: 2140-2145

    • DOI

      10.1002/jcc.24438

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

    • NAID

      40020940531

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-26410020
  • [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

      J. Chem. Phys.

      Volume: 145 Issue: 16 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] 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 Issue: 12 Pages: 961-967

    • DOI

      10.1002/qua.25117

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067
  • [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 Issue: 10-12 Pages: 832-839

    • 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] Theoretical vibrational spectra of OH-(H2O)2: 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 Issue: 38 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, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
  • [Journal Article] Why does deuterium substitution lead to the contraction of X...Pi distance? Origin of the reverse Ubbelohde effect in XH...Pi interaction2015

    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume: なし Issue: 3

    • DOI

      10.1007/s00214-015-1633-7

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-15KT0067
  • [Journal Article] Isotope effect on the circular dichroism spectrum of methylα-D-glucopyranoside in aqueous solution2015

    • Author(s)
      Y. Kanematsu, Y. Kamiya, K. Matsuo, K. Gekko, K. Kato, and M. Tachikawa
    • Journal Title

      Scientific Report

      Volume: 5 Issue: 1 Pages: 17900-17900

    • DOI

      10.1038/srep17900

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PROJECT-15KT0067, KAKENHI-PROJECT-15K07028, KAKENHI-ORGANIZER-25102001, KAKENHI-PLANNED-25102008, 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 Issue: 20 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] 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

    • NAID

      40020389125

    • Acknowledgement Compliant
    • Data Source
      KAKENHI-PROJECT-26410020
  • [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 Issue: 22 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

      Theor. Chem. Acc.

      Volume: 134 Issue: 7 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] 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 Issue: 15 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] 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 Issue: 5

    • 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] Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein2015

    • Author(s)
      Yusuke Kanematsu, Hironari Kamikubo, Mikio Kataoka, Masanori Tachikawa
    • Journal Title

      Computational and Structural Biotechnology Journal

      Volume: 14 Pages: 16-19

    • DOI

      10.1016/j.csbj.2015.10.003

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PLANNED-25102003, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-24247030, KAKENHI-PUBLICLY-16H00780, KAKENHI-PROJECT-15KT0067
  • [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] 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 Hydrogen2014

    • Author(s)
      Y. Kawashima, M. Tachikawa
    • Journal Title

      J. Chem. Theory Comp.

      Volume: 10 Issue: 1 Pages: 153-163

    • DOI

      10.1021/ct4007986

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [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 Issue: 1 Pages: 012053-012053

    • 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] 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] 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] 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] 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 Issue: 4 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] 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] 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 Issue: 16

    • DOI

      10.1063/1.4872006

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [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 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] 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] 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] 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 Issue: 8 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] 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

      Euro. Phys. J. D

      Volume: 68, 116 Issue: 5 Pages: 7-7

    • DOI

      10.1140/epjd/e2014-40799-9

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [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] 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 Issue: 9 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] 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 Issue: 18

    • DOI

      10.1063/1.4900987

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [Journal Article] Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study2014

    • Author(s)
      Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume: 134 Issue: 1 Pages: 1587-1582

    • DOI

      10.1007/s00214-014-1587-1

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013, KAKENHI-PROJECT-23225001
  • [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] 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 Issue: 17 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] 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] Accurate Prediction of Hyperfine Coupling Constant 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. Theory. Comput.

      Volume: 10 Issue: 5 Pages: 2005-2015

    • DOI

      10.1021/ct500027z

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23225001, KAKENHI-PUBLICLY-25104721, KAKENHI-PROJECT-25870599, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [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] 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] 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] 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] 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] 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

      Phys. Rev. A

      Volume: 89, 062711 Issue: 6 Pages: 5-5

    • DOI

      10.1103/physreva.89.062711

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26410020, KAKENHI-PROJECT-26620013
  • [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] Molecular Dynamics Simulations of Self-Assembled Nanocubes in Methanol2014

    • Author(s)
      T. Mashiko, K. Yamada, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Molecular Simulation

      Volume: - Issue: 10-12 Pages: 845-849

    • DOI

      10.1080/08927022.2014.940523

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-ORGANIZER-25102001, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [Journal Article] Electron-nucleus correlation functional for multi-component density functional theory2014

    • Author(s)
      T. Udagawa, T. Tsuneda, and M. Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume: 89 Issue: 5

    • 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] 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] 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] 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] 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] 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] 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] 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

      Euro. Phys. J. D

      Volume: 68 Issue: 3 Pages: 6-6

    • DOI

      10.1140/epjd/e2014-40734-2

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104721, KAKENHI-PUBLICLY-26102539, KAKENHI-PROJECT-26620013
  • [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] 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] 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] 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-PROJECT-23350010
  • [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-42013

    • Author(s)
      Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
    • Journal Title

      Chem. Phys

      Volume: 419 Pages: 229-236

    • Data Source
      KAKENHI-PROJECT-23350010
  • [Journal Article] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] 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

    • Data Source
      KAKENHI-PROJECT-23350010
  • [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] 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] 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] 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] 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 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] 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] 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] 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] 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] 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 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] 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] 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 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] 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] 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] 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

    • 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] 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] 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] 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] 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: in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513
  • [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] 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] 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] 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 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] 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] 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] "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] 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] 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] 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] 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] 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] 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] 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] 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, 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-PUBLICLY-22018024
  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012

    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume: 113 Pages: 125-129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019
  • [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] 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] 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] 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] 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] 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] 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, and R. J. Buenker
    • Journal Title

      New J. Phys.

      Volume: 14

    • 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: 無し Pages: 34-38

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23350010
  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012

    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem

      Volume: 113 Pages: 125-129

    • 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] 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] 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] 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] 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] 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-22018024
  • [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012

    • Author(s)
      K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
    • Journal Title

      Progress in Theoretical Chemistry and Physics

      Volume: B26 Pages: 207-216

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019
  • [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-22018024
  • [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules2012

    • Author(s)
      M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume: 113 Pages: 125-129

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513
  • [Journal Article] 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] 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] 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] 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] 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] 陽電子束縛化合物の第一原理計算2012

    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      日本物理学会誌

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

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] 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] 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] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules : Multi-component molecular orbital study for vibrational excited states2012

    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical 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] 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] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations2012

    • Author(s)
      J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
    • Journal Title

      Int. J. Quant. Chem.

      Volume: 113 Pages: 397-400

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513
  • [Journal Article] Theoretical Study on 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] 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 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] 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] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach2012

    • Author(s)
      K.Koyanagi, Y.Kita, M.Tachikawa
    • Journal Title

      Eur.Phys.J.D.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] 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] Fixed-node quantum Monte Carlo for molecule2012

    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      巨大分子系の計算化学

      Volume: (in Japanese) Pages: 34-38

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] 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] 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] 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] 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, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume: 509S

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa.2011

    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Ab initio path integral simulation of AgOH(H2O)2011

    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      Int.J.Quant.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O)2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume: 112 Pages: 136-139

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-2011

    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Journal Title

      J.Mass Spectrometry in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential.2011

    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(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] 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] 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] 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] 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] 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] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-.2011

    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters.2011

    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI -Role of vibrational entropic contribution in thermally averaged proton affinities-.2011

    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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] 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] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011

    • Author(s)
      J. Koseki, Y. Kita, M. Tachikawa
    • Journal Title

      Chem.Lett. 40

      Pages: 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011

    • Author(s)
      M.Daido, A.Koizumi, M.Shiga, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume: 130 Pages: 385-391

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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 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] 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-PROJECT-23350010
  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach.2011

    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume: 13 Pages: 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional thenry.2011

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation.2011

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume: 40 Pages: 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical study 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] Ab initio path integral simulation of AgOH(H_2O).2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011

    • Author(s)
      N.Shimizu, T.Ishimoto, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume: 130 Pages: 679-685

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011

    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011

    • Author(s)
      M. Tachikawa, Y. Kita, R.J. Buenker
    • Journal Title

      Phys.Chem.Chem.Phys. 13

      Pages: 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011

    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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] 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] 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] Theoretical study of the reversible photoconversion mechanism in Dronpa2011

    • Author(s)
      J. Koseki, Y. Kita, U. Nagashima, M. Tachikawa
    • Journal Title

      Procedia Comput.Sci. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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 simulations.2011

    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume: 501 Pages: 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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 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] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011

    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume: 501 Pages: 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011

    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume: 13 Pages: 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-23104513
  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory.2011

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Ab initio path integral simulation of AgOH(H_2O).2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical study of the reversible photoconversion mechanism in 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] 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] 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] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation.2011

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume: 40 Pages: 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Theoretical 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] 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 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] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics2011

    • Author(s)
      K.Suzuki, M.Tachikawa, H.Ogawa, S.Ittisanronnachai, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Theor.Chem.Acc.

      Volume: 130 Pages: 1039-1042

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation.2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume: 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI-Role of vibrational entropic contribution in thermally averaged proton affinities-2011

    • Author(s)
      M.Hatakeyama, M.Tachikawa
    • Journal Title

      J.Mass Spectrometry

      Volume: 46 Pages: 376-382

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011

    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Journal Title

      Comp.Theor.Chem. in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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] 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] 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] 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] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation2011

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Lett.

      Volume: 40 Pages: 476-477

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011

    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
    • Journal Title

      Comp. Theor. Chem

      Volume: 975 Pages: 128-133

    • 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-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, and M. Tachikawa
    • Journal Title

      J. Chem. Phys. (communication)

      Volume: 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23655019
  • [Journal Article] 新しい分子物理化学の確立-ポジトロニクス(陽電子技術)にむけて2011

    • Author(s)
      立川仁典, 北幸海
    • Journal Title

      化学(最新のトピックス)

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

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] 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] 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] 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] 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] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential.2011

    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio path integral simulation of AgOH(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] Bound states of positron with nitrite species with configuration interaction multi-component molecular orbital approach.2011

    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume: 13 Pages: 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Aconcerted mechanism between protron transfer of Zundel anion and displacement of counter cation.2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume: 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory2011

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: 975 Pages: 9-12

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCI(H_2O)_4 cluster with path-integral molecular dynamics simulations.2011

    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume: 501 Pages: 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules : Correlated ab initio molecular orbital and density functional theory study2011

    • Author(s)
      J.Koseki, Y.Kita, S.Hiraoka, U.Nagashima, M.Tachikawa
    • Journal Title

      Theor.Chem.Acc.

      Volume: 130 Pages: 1055-1059

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume: 4 Pages: 251-260

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method2011

    • Author(s)
      N. Shimizu, T. Ishimoto, and M. Tachikawa
    • Journal Title

      Theor. Chem. Acc

      Volume: 130 Pages: 679-685

    • 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] 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] 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] 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] Theoretical study of the reversible photoconversion mechanism in Dronpa.2011

    • Author(s)
      J.Koseki, Y.Kita, U.Nagashima, M.Tachikawa
    • Journal Title

      Procedia Comput.Sci.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio path integral simulation of AgOH(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] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations2011

    • Author(s)
      S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 501

      Pages: 238-244

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] 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] 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] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011

    • Author(s)
      A.Koizumi, K.Suzuki, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys.(communication)

      Volume: 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] 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] 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] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters : A Perspective from Semiempirical Path Integral Simulations2011

    • Author(s)
      S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Phys.Chem.A.

      Volume: 115 Pages: 11486-11494

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011

    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: 975 Pages: 31-37

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides2011

    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys.

      Volume: 135

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential2011

    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      Comp.Theor.Chem.

      Volume: 975 Pages: 128-133

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation2011

    • Author(s)
      A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Chem.Phys.(communication) 134

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [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] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach2011

    • Author(s)
      M.Tachikawa, Y.Kita, R.J.Buenker
    • Journal Title

      Phys.Chem.Chem.Phys.

      Volume: 13 Pages: 2701-2705

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters.2011

    • Author(s)
      M.Sugimoto, M.Shiga, M.Tachikawa
    • Journal Title

      Comp.Theor.Chem.

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010

    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys.

      Volume: 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010

    • Author(s)
      K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, U. Nagashima
    • Journal Title

      J.Alloys and Compounds in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem.

      Volume: 147 Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method2010

    • Author(s)
      M. Kaneko, T. Udagawa, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010

    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules2010

    • Author(s)
      T. Ishimoto, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] First-principles calculation and TEM, UPS, and TPD measurements for hydrogen adsorption on carbon nanowalls.2010

    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys. (in press.)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls2010

    • Author(s)
      Y. Kita, S. Hayashi, I. Kinoshita, M. Tachibana, M. Tachikawa, K. Kobayashi, M. Tanimura
    • Journal Title

      J.Appl.Phys. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010

    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys.

      Volume: 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding System s of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clust ers by Using the Multi-Component Molecular Orbital Method.2010

    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

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

      Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions2010

    • Author(s)
      T. Ishimoto, M. Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn. 9

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra2010

    • Author(s)
      J. Koseki, Y. Kita, M. Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010

    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys.

      Volume: 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010

    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations.2010

    • Author(s)
      Y.Kita, M.Tachikawa, N.D.Drummond, R.J.Needs
    • Journal Title

      Chem.Lett.

      Volume: 39 Pages: 1136-1137

    • NAID

      10027315042

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] First-principles calculation and TEM, UPS, and TPD measurements for hydrogen adsorption on carbon nanowalls2010

    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys. (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls.2010

    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys.

      Volume: 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations.2010

    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume: 496 Pages: 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010

    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra2010

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation2010

    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

      Pages: 114104-114104

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010

    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010

    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method.2010

    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

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

      Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method2010

    • Author(s)
      M.Kaneko, T.Udagawa, M.Tachikawa
    • Journal Title

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

      Pages: 21-28

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster2010

    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiga
    • Journal Title

      J.Chem.Phys. 132

      Pages: 144108-144108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem. 147

      Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics2010

    • Author(s)
      K.Suzuki, M.Kayanuma, M.Tachikawa, H.Ogawa, H.Nishihara, T.Kyotani, U.Nagashima
    • Journal Title

      J.Alloys and Compounds

      Volume: (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

      J.Comp.Chem.Jpn.

      Volume: 9 Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster2010

    • Author(s)
      K. Suzuki, M. Tachikawa, M. Shiga
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra.2010

    • Author(s)
      J.Koseki, Y.Kita, M.Tachikawa
    • Journal Title

      Biophys.Chem.

      Volume: 147 Pages: 140-145

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations2010

    • Author(s)
      Y. Kita, M. Tachikawa, N.D. Drummond, R.J. Needs
    • Journal Title

      Chem.Lett. 39

      Pages: 1136-1137

    • NAID

      10027315042

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations.2010

    • Author(s)
      T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett.

      Volume: 496 Pages: 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations2010

    • Author(s)
      T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 496

      Pages: 14-19

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion : Application to fluoride ion-water cluster.2010

    • Author(s)
      K.Suzuki, M.Tachikawa, M.Shiaa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation.2010

    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys.

      Volume: 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls.2010

    • Author(s)
      Y.Kita, S.Hayashi, I.Kinoshita, M.Tachibana, M.Tachikawa, K.Kobayashi, M.Tanimura
    • Journal Title

      J.Appl.Phys.

      Volume: 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-22018024
  • [Journal Article] Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules.2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 15-20

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] The chemical shift of deprotonated water dimer : Ab initio path integral simulation2010

    • Author(s)
      M. Shiga, K. Suzuki, M. Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] A Variational Monte Carlo Study of Positronic Compounds Using In homogeneous Backflow Transformations.2010

    • Author(s)
      Y.Kita, M.Tachikawa, N.D.Drummond, R.J.Needs
    • Journal Title

      Chem.Lett.

      Volume: 39 Pages: 1136-1137

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions2010

    • Author(s)
      T.Ishimoto, M.Tachikawa
    • Journal Title

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

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] The chemical shift of deprotonated water dimer: Ab initio path integral simulation.2010

    • Author(s)
      M.Shiga, K.Suzuki, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 132

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Path-integral molecular dynamics simulations of glycine ・ (H_2O)_n (n=1-7) clusters on semiempirical PM6 potential energy surfaces.2009

    • Author(s)
      T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shi ga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages: 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Positron binding properties for F^-(H_2O)_n and CL-^(H_2O)_n (n=0-3) clusters.2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages: 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Nuclear quantum effects on molecular magnetic properties.2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semiempirical potential energy surface2009

    • Author(s)
      T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages: 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Positron binding properties for F-(H_2O)_n and Cl-(H_2O)_n (n=0-3) clusters2009

    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages: 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCI (H_2O)_4 on a semiempirical potential energy surface.2009

    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages: 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase2009

    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics.2009

    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Nuclear quantum effects on molecular magnetic properties2009

    • Author(s)
      Y. Kita, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCI (H_2O)_4 on a semiempirical potential energy surface.2009

    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages: 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin2009

    • Author(s)
      M. Tada, T. Nagasima, T. Udagawa, M. Tachikawa, H. Sugawara
    • Journal Title

      J.Mol.Structure(Theochem) 897

      Pages: 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory2009

    • Author(s)
      Y. Kita, T. Udagawa, M. Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages: 1156-1157

    • NAID

      10027175657

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin.2009

    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure (Theochem) 897

      Pages: 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cy anide molecule.2009

    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semiempirical potential energy surface2009

    • Author(s)
      T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 358

      Pages: 196-202

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method.2009

    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n(n=1-6)on semiempirical PM6 potential surfaces2009

    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 901

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Positron binding properties for F^-(H_2O)_n and Cl^-(H_2O)_n (n=0-3) clusters.2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Lett. 482

      Pages: 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method.2009

    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces.2009

    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 901

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule2009

    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, R.J. Needs
    • Journal Title

      J.Chem.Phys. 251

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces.2009

    • Author(s)
      A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 901

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method2009

    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule2009

    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

      Pages: 134310-134310

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase2009

    • Author(s)
      K. Takahashi, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin.2009

    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure (Theochem) 897

      Pages: 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Positron binding properties for F^-(H_2O)_n and Cl^-(H_2O)_n(n=0-3)clusters2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      Chem.Phys.Left. 482

      Pages: 201-206

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio fragment molecular orbital(FMO)analysis of the structure of the phosphoinositide-binding peptide from gelsolin2009

    • Author(s)
      M.Tada, T.Nagasima, T.Udagawa, M.Tachikawa, H.Sugawara
    • Journal Title

      J.Mol.Structure(Theochem) 897

      Pages: 149-153

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear quantum effects on molecular magnetic properties.2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory2009

    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages: 1156-1157

    • NAID

      10027175657

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule.2009

    • Author(s)
      Y.Kita, R.Maezono, M.Tachikawa, M.Towler, R.J.Needs
    • Journal Title

      J.Chem.Phys. 131

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces2009

    • Author(s)
      A. Kakizaki, H. Motegi, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 901

      Pages: 1-8

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Path-integral molecular dynamics simulations of glycine (H_2O)_n (n=1-7) clusters on semiempirical PM6 potential energy surfaces.2009

    • Author(s)
      T.Yoshikawa, H. otegi, A.Kakizaki, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages: 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Path-integral molecular dynamics simulations of glycine・(H_2O)_n(n=1-7)clusters on semiempirical PM6 potential energy surfaces2009

    • Author(s)
      T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shiga, M.Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages: 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory.2009

    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages: 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method2009

    • Author(s)
      T. Udagawa, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 63-66

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics2009

    • Author(s)
      T. Kuchitsu, J. Okuda, M. Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics2009

    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear quantum effects on molecular magnetic properties2009

    • Author(s)
      Y.Kita, M.Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 912

      Pages: 2-4

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase.2009

    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase.2009

    • Author(s)
      K.Takahashi, M.Tachikawa
    • Journal Title

      J.Mol.Structure (Theochem) 912

      Pages: 44-52

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics.2009

    • Author(s)
      T.Kuchitsu, J.Okuda, M.Tachikawa
    • Journal Title

      Int.J.Quant.Chem. 109

      Pages: 540-548

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Path-integral molecular dynamics simulations of glycine・(H_2O)_n(n=1-7) clusters on semiempirical PM6 potential energy surfaces2009

    • Author(s)
      T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, M. Tachikawa
    • Journal Title

      Chem.Phys. 365

      Pages: 60-68

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory.2009

    • Author(s)
      Y.Kita, T.Udagawa, M.Tachikawa
    • Journal Title

      Chem.Lett. 38

      Pages: 1156-1157

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter exmansion2008

    • Author(s)
      K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008

    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine.2008

    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap. 81

      Pages: 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Film Formation from Mixed Solutions of 1, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008

    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, and Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008

    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages: 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Ultraviolet spectroscopy and theoretical calculations of mono- and dihydrated clusters of the guanine nucleosides : Possibility of different hydration structures for guanosine and 2'-deoxyguanosine2008

    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bulletin of Chemical Society of Japan 81

      Pages: 1274-1281

    • NAID

      10024330971

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350012
  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008

    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M.D. Towler, R.J. Needs
    • Journal Title

      J.Chem.Phys. 128

    • NAID

      120006718476

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008

    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, and H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem 108

      Pages: 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion2008

    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Chem.Phys. 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5^- Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008

    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

      Pages: 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis.2008

    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa. Y. Kawazoe, H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Quantum Monte Carlo study of porphyrin transition metal complexes2008

    • Author(s)
      J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler, and R. J. Needs
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Film Formation from Mixed Solutions of l, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates.2008

    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa. A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Film Formation from Mixed Solutions of 1, 3, 5-Triazine-2, 4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008

    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, and Y. Kadoma
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      Int. J. Quant. Chem 108

      Pages: 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008

    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages: 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme.2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int. J. Quant. Chem. 108

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      J. Chem. Phys 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n=2-7) clusters on semiempirical PM6 potential energy surfaces2008

    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Mol. Structure (Theochem) 869

      Pages: 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule.2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys. 128

      Pages: 164118-164118

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_2.2008

    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages: 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5^- Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008

    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      ChemPhysChem(Communication) 9

      Pages: 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K_3H(SO_4)_2 and K_3D(SO_4)_22008

    • Author(s)
      M. Tachikawa
    • Journal Title

      Integrated Ferroelectrics 100

      Pages: 72-78

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008

    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, and H. Yasuhara
    • Journal Title

      Int. J. Quant. Chem 108

      Pages: 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n(n=2-7) clusters on semiempirical PM6 potential energy surfaces.2008

    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      J. Mol. Structure (Theochem) 869

      Pages: 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Molecular dynamics simulations of small glycine-(H_2O)_n (n=2-7) clusters on semiempirical PM6 potential energy surfaces2008

    • Author(s)
      T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa
    • Journal Title

      J.Mol.Structure(Theochem) 869

      Pages: 29-36

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides:Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008

    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull.Chem.Soc.Jap. 81

      Pages: 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Mono-and Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008

    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, and M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap 81

      Pages: 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Geometric Isotope Effect on the N_2H_7+ Cation and N_2H_5 Anion by Ab Initio Path Integral Molecular Dynamics Simulation2008

    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

      Pages: 383-387

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Geometric Isotope Effect on the N_2H_7^+ Cation and N_2H_5 Anion by Ab Initio Path Integral Molecular Dynamics Simulation.2008

    • Author(s)
      H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      ChemPhysChem (Communication) 9

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, and U. Nagashima
    • Journal Title

      Int. J. Quant. Chem 108

      Pages: 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Film Formation from Mixed Solutions of 1,3,5-Triazine-2,4-dithione and Phosphate onto Au, Ag, and Cu Substrates2008

    • Author(s)
      M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, Y. Kadoma
    • Journal Title

      J.Phys.Chem.C 112

      Pages: 6914-6923

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Investigations of Mono-and Dihydrated Clusters of the Guanine Nucleosides. Different Hydration Structures for Guanosine and 2'-Deoxyguanosine2008

    • Author(s)
      H.Saigusa, N. Mizuno, H. Asami, K. Takahashi, M. Tachikawa
    • Journal Title

      Bull.Chem.Soc.Jpn. 81

      Pages: 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350012
  • [Journal Article] Ab initio interpretation of Hund's rule for the methylene molecule : Variational optimization of its molecular geometries and energy component analysis2008

    • Author(s)
      Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, H. Yasuhara
    • Journal Title

      Int.J.Quant.Chem. 108

      Pages: 731-743

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods : Application to isotopomers of the hydrogen molecule2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J.Chem.Phys. 128

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Ultraviolet Spectroscopy and Theoretical Calculations of Monoand Dihydrated Clusters of the Guanine Nucleosides : Possibility of Different Hydration Structures for Guanosine and 2' -Deoxyguano sine2008

    • Author(s)
      H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, and M. Tachikawa
    • Journal Title

      Bull. Chem. Soc. Jap 81

      Pages: 1274-1281

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20038041
  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter exnansion2008

    • Author(s)
      K. Suzuki, M. Shiga, and M. Tachikawa
    • Journal Title

      J. Chem. Phys 129

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20050027
  • [Journal Article] Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme2008

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int.J.Quant.Chem. 108

      Pages: 472-481

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350013
  • [Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion.2008

    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Journal Title