Shiga Motoyuki 志賀基之

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SHIGA Motoyuki 志賀基之

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Researcher Number	40370407
Other IDs
Affiliation (Current)	2025: 国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究主幹
Affiliation (based on the past Project Information) *help	2017 – 2024: 国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究主幹 2015 – 2016: 国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究副主幹 2015: 日本原子力研究開発機構, システム計算科学センター, 研究副主幹 2015: 日本原子力研究開発機構, システム計算科学センター, 研究員 2011 – 2014: 独立行政法人日本原子力研究開発機構, その他部局等, 研究員 … More 2013: 日本原子力研究開発機構, システム計算科学センター, 研究員 2013: 独立行政法人日本原子力研究開発機構, システム計算科学センター, 研究員 2010 – 2012: 独立行政法人日本原子力研究開発機構, システム計算科学センター, 研究副主幹 2008 – 2011: 日本原子力研究開発機構, システム計算科学センター, 研究員 2007: 原子力研究開発機構, システム計算科学センター, 研究員 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Basic Section 32010:Fundamental physical chemistry-related Except Principal Investigator Science and Engineering / Basic Section 26010:Metallic material properties-related / Science and Engineering / Physical chemistry / Basic Section 17040:Solid earth sciences-related / Basic Section 34030:Green sustainable chemistry and environmental chemistry-related
Keywords	Principal Investigator 分子動力学 / 第一原理計算 / 経路積分理論 / 半古典 / 水素 / 振動スペクトル / 半古典動力学 / 第一原理分子動力学 / 有機反応 / 反応機構 … More / 水溶液 / 化学反応 / 水 / 計算化学 / グリーンケミストリー / 水素移動反応 / 水素移動 / プロトン移動 / 温度効果 / 量子効果 / 同位体効果 / 水素結合 / 経路積分法 / 分子動力学法 … More Except Principal Investigator 量子効果 / 水和機構 / 経路積分 / 化学物理 / 水素吸蔵・透過 / レアイベント解析 / 第一原理経路積分解析 / 自由エネルギー地形 / 水素 / 水素透過・吸蔵 / 量子多成分系分子理論 / 生体分子 / クラスター / 原子・分子物理 / 高圧 / 含水鉱物 / 高圧実験 / 第一原理 / 水素同位体効果 / 機械学習ポテンシャル / 経路積分解析 / データ同化 / 第一原理計算 / 高次水素機能 / ハイドロジェノミクス / 分子動力学 / 界面 / 水 / 原子間力顕微鏡 / 固液界面 / 珪酸塩鉱物 / 粘土鉱物 / 分子動力学法 / 機械学習 / 第一原理電子状態計算 / 添加元素 / 積層欠陥 / 軽量構造材料 / LPSO構造 / 多成分系分子理論 / 経路積分法 / 四角酸 / H/D同位体効果 / 水素結合型強誘電体 / 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 / 量子モンテカルロ法 / ポジトロニクス / プロトニクス / フッ化物イオン水和クラスター Less

First-principles design of hydrogen-energy materials by combining quantum modeling and machine learning
- Principal Investigator
  
  君塚肇
- Project Period (FY)
  2024 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 26010:Metallic material properties-related
- Research Institution
  Nagoya University
Study on hydrogen isotope effects in minerals by first-principles path integral molecular dynamics calculations and high-pressure experiments
- Principal Investigator
  
  土屋旬
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 17040:Solid earth sciences-related
- Research Institution
  Ehime University
Quantum Vibrational Spectra of Hydrogen in Materials by Ab Initio Semiclassical Molecular DynamicsPrincipal Investigator
- Principal Investigator
  
  志賀基之
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Japan Atomic Energy Agency
First-principles design of hydrogen energy materials from quantum modeling of electrons and nuclei
- Principal Investigator
  
  Kimizuka Hajime
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 26010:Metallic material properties-related
- Research Institution
  Nagoya University
Studies of clay minerals-water interface by machine learning molecular dynamics simulations and experiments
- Principal Investigator
  
  Okumura Masahiko
- Project Period (FY)
  2018 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 34030:Green sustainable chemistry and environmental chemistry-related
- Research Institution
  Japan Atomic Energy Agency
Exploration and application of quantum modeling for next-generation design of hydrogen energy materials
- Principal Investigator
  
  Kimizuka Hajime
- Project Period (FY)
  2018 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 26010:Metallic material properties-related
- Research Institution
  Nagoya University
  Osaka University
High precision prediction of hydrogen function by advanced simulations
- Principal Investigator
  
  Tsuneyuki Shinji
- Project Period (FY)
  2018 – 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
  The University of Tokyo
Computational Green Chemistry of Reactions in WaterPrincipal Investigator
- Principal Investigator
  
  Shiga Motoyuki
- Project Period (FY)
  2016 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Japan Atomic Energy Agency
Origin
- 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
Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics
- 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
Exploring the electronic and structural properties of LPSO structures through first-principles-based computational science
- Principal Investigator
  
  Kimizuka Hajime
- Project Period (FY)
  2011 – 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
  Osaka 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
  
  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
ab initio quantum statistical calculations of proton and deutron transfer reactionsPrincipal Investigator
- Principal Investigator
  
  SHIGA Motoyuki
- Project Period (FY)
  2010 – 2013
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Japan Atomic Energy Agency
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
  
  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
  
  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
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
  
  TACHIKAWA Masanori
- 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

[Journal Article] Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics2024
- Author(s)
  M. Shiga, B. Thomsen, H. Kimizuka
- Journal Title
  
  Physical Review B
  
  Volume: 109 Issue: 5 Pages: 054303-054303
- DOI
  10.1103/physrevb.109.054303
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K04670, KAKENHI-PROJECT-21H01603, KAKENHI-PROJECT-23K25969
[Journal Article] Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study2024
- Author(s)
  Jun Tsuchiya, Motoyuki Shiga, Shinji Tsuneyuki, Elizabeth C. Thompson
- Journal Title
  
  Physical Review Research
  
  Volume: -
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K25969
[Journal Article] ソフトウェア紹介「PIMD」2023
- Author(s)
  志賀基之，トムセンボー，永井佑紀
- Journal Title
  
  分子シミュレーション学会会誌アンサンブル
  
  Volume: 25 Pages: 303-310
- Data Source
  KAKENHI-PROJECT-23K25969
[Journal Article] ソフトウェア紹介「PIMD」2023
- Author(s)
  志賀基之, トムセンボー, 永井佑紀
- Journal Title
  
  アンサンブル（分子シミュレーション学会会誌）
  
  Volume: 25 Pages: 303-310
- Data Source
  KAKENHI-PROJECT-21H01603
[Journal Article] Accurate description of hydrogen diffusivity in bcc metals using machine-learning moment tensor potentials and path-integral methods2023
- Author(s)
  Kwon Hyukjoon、Shiga Motoyuki、Kimizuka Hajime、Oda Takuji
- Journal Title
  
  Acta Materialia
  
  Volume: 247 Pages: 118739-118739
- DOI
  10.1016/j.actamat.2023.118739
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-23K04670, KAKENHI-PROJECT-21H01603
[Journal Article] X-ray absorption spectra of aqueous cellobiose: Experiment and theory2022
- Author(s)
  Akazawa Daisuke、Sasaki Takehiko、Nagasaka Masanari、Shiga Motoyuki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 156 Issue: 4 Pages: 044202-044202
- DOI
  10.1063/5.0078963
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19H02680, KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium2022
- Author(s)
  Hajime Kimizuka, Bo Thomsen, Motoyuki Shiga
- Journal Title
  
  Journal of Physics: Energy
  
  Volume: 4 Issue: 3 Pages: 034004-034004
- DOI
  10.1088/2515-7655/ac7e6b
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics2022
- Author(s)
  Motoyuki Shiga
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 43 Issue: 27 Pages: 1864-1879
- DOI
  10.1002/jcc.26989
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Structure of Liquid and Aqueous Water Isotopologues at Ambient Temperature from ab initio Path Integral Simulations2022
- Author(s)
  Bo Thomsen, Motoyuki Shiga
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 24 Issue: 18 Pages: 10851-10859
- DOI
  10.1039/d2cp00499b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] The mechanism of sorbitol dehydration in hot acidic solutions2021
- Author(s)
  Kondo Tomomi、Sasaki Takehiko、Shiga Motoyuki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 42 Issue: 25 Pages: 1783-1791
- DOI
  10.1002/jcc.26710
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-18H05519
[Journal Article] Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations2021
- Author(s)
  H. Kimizuka, M. Shiga
- Journal Title
  
  Physical Review Materials
  
  Volume: 5 Issue: 6
- DOI
  10.1103/physrevmaterials.5.065406
- NAID
  120007183201
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica2021
- Author(s)
  Kobayashi Keita、Nagai Yuki、Itakura Mitsuhiro、Shiga Motoyuki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 155 Issue: 3 Pages: 034106-034106
- DOI
  10.1063/5.0055341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K03552, KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519, KAKENHI-PUBLICLY-20H05278
[Journal Article] Ab initio study of nuclear quantum effects on sub- and supercritical water2021
- Author(s)
  B. Thomsen, M. Shiga
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 115 Issue: 19 Pages: 194107-194107
- DOI
  10.1063/5.0071857
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes2021
- Author(s)
  A. Pal, S. Pal, S. Verma, M. Shiga, N. N. Nair
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 42 Issue: 28 Pages: 1996-2003
- DOI
  10.1002/jcc.26727
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01603, KAKENHI-PLANNED-18H05519
[Journal Article] Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions2021
- Author(s)
  T. Kondo, T. Sasaki, S. Ruiz Barragan, J. Ribas Arino, M. Shiga
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 42 Issue: 3 Pages: 156-165
- DOI
  10.1002/jcc.26443
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693, KAKENHI-PLANNED-18H05519
[Journal Article] Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics2021
- Author(s)
  B. Thomsen, M. Shiga
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 154 Issue: 8 Pages: 084117-084117
- DOI
  10.1063/5.0040791
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01693
[Journal Article] Diffusion Mechanisms of Hydrogen in Metals Explored via Path-Integral Methods2020
- Author(s)
  君塚肇, 尾方成信, 志賀基之
- Journal Title
  
  Butsuri
  
  Volume: 75 Issue: 8 Pages: 484-490
- DOI
  10.11316/butsuri.75.8_484
- NAID
  130007939263
- ISSN
  0029-0181, 2423-8872
- Year and Date
  2020-08-05
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H01693
[Journal Article] 最近の研究から「経路積分法で探る金属中の水素の拡散メカニズム」2020
- Author(s)
  君塚肇, 尾方成信, 志賀基之
- Journal Title
  
  日本物理学会誌
  
  Volume: 75 Pages: 484-490
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-18H05519
[Journal Article] Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states2020
- Author(s)
  Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Hidefumi Akiyama, and Osamu Sugino
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 153 Issue: 20 Pages: 201103-201103
- DOI
  10.1063/5.0031356
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K03784, KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01469, KAKENHI-PROJECT-18H01693
[Journal Article] Nuclear quantum effect for hydrogen adsorption on Pt(111)2020
- Author(s)
  Lei Yan, Yoshiyuki Yamamoto, Motoyuki Shiga, Osamu Sugino
- Journal Title
  
  Physical Review B
  
  Volume: 101 Issue: 16
- DOI
  10.1103/physrevb.101.165414
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-18H01693
[Journal Article] Self-learning hybrid Monte Carlo: A first-principles approach2020
- Author(s)
  Nagai Yuki、Okumura Masahiko、Kobayashi Keita、Shiga Motoyuki
- Journal Title
  
  Physical Review B
  
  Volume: 102 Issue: 4
- DOI
  10.1103/physrevb.102.041124
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K03552, KAKENHI-PROJECT-18K05208, KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01693
[Journal Article] Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term2019
- Author(s)
  Yukio Kawashima, Kazuya Ishimura, Motoyuki Shiga
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 150 Issue: 12 Pages: 124103-124103
- DOI
  10.1063/1.5048451
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-16K00175, KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01693
[Journal Article] Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects2019
- Author(s)
  Kimizuka Hajime、Ogata Shigenobu、Shiga Motoyuki
- Journal Title
  
  Physical Review B
  
  Volume: 100 Issue: 2 Pages: 024104-024104
- DOI
  10.1103/physrevb.100.024104
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01693, KAKENHI-PROJECT-16K05675
[Journal Article] Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water2019
- Author(s)
  Chang Yong Lik、Sasaki Takehiko、Ribas-Ari?o Jordi、Machida Masahiko、Shiga Motoyuki
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 123 Issue: 7 Pages: 1662-1671
- DOI
  10.1021/acs.jpcb.8b11615
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-16H04624, KAKENHI-PROJECT-18H01693, KAKENHI-PROJECT-16H02450
[Journal Article] Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent2019
- Author(s)
  Noguchi Yoshifumi、Hiyama Miyabi、Shiga Motoyuki、Akiyama Hidefumi、Sugino Osamu
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 10 Pages: 5474-5482
- DOI
  10.1021/acs.jctc.9b00392
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-18H05519, KAKENHI-PROJECT-18H01693, KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-17K05565, KAKENHI-PROJECT-17KT0094
[Journal Article] Finding Free-Energy Landmarks of Chemical Reactions2018
- Author(s)
  Motoyuki Shiga, Mark E Tuckerman
- Journal Title
  
  The journal of physical chemistry letters
  
  Volume: 9 Issue: 21 Pages: 6207-6214
- DOI
  10.1021/acs.jpclett.8b01958
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-18H01693, KAKENHI-PLANNED-18H05519
[Journal Article] Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations2018
- Author(s)
  Machida Masahiko、Kato Koichiro、Shiga Motoyuki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 10 Pages: 102324-102324
- DOI
  10.1063/1.5000091
- NAID
  120006708276
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05675
[Journal Article] Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain2018
- Author(s)
  Kimizuka Hajime、Ogata Shigenobu、Shiga Motoyuki
- Journal Title
  
  Physical Review B
  
  Volume: 97 Issue: 1
- DOI
  10.1103/physrevb.97.014102
- NAID
  120006731609
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05675
[Journal Article] Path Integral Simulations2018
- Author(s)
  Motoyuki Shiga
- Journal Title
  
  Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
  
  Volume: - Pages: 1-22
- DOI
  10.1016/b978-0-12-409547-2.11614-2
- ISBN
  9780124095472
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693, KAKENHI-PLANNED-18H05519
[Journal Article] Quantum Simulation Verifies the Stability of an 18‐Coordinated Actinium–Helium Complex2018
- Author(s)
  Eiki Ozama, Sadia Adachi, Toshiyuki Takayanagi, Motoyuki Shiga
- Journal Title
  
  Chemistry: A European Journal
  
  Volume: 24 Issue: 48 Pages: 12716-12721
- DOI
  10.1002/chem.201802554
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-17KT0093
[Journal Article] Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics2017
- Author(s)
  Seki Yusuke、Takayanagi Toshiyuki、Shiga Motoyuki
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 21 Pages: 13798-13806
- DOI
  10.1039/c7cp00888k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-15K05375
[Journal Article] マルチスケール法：複雑分子系の計算科学2017
- Author(s)
  志賀基之
- Journal Title
  
  日本物理学会誌
  
  Volume: 72 Pages: 772-773
- NAID
  130007431139
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16K05675
[Journal Article] The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solution2017
- Author(s)
  Miyabi Hiyama, Motoyuki Shiga, Nobuaki Koga, Osamu Sugino, Hidefumi Akiyama and Yoshifumi Noguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 15 Pages: 10028-10035
- DOI
  10.1039/c7cp01067b
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26400383, KAKENHI-PROJECT-16K05675, KAKENHI-PROJECT-17K05565, KAKENHI-PROJECT-15K05379
[Journal Article] Effects of temperature and isotopic substitution on electron attachment dynamics of guanine-cytosine base pair: Ring-polymer and classical molecular dynamics simulations2016
- Author(s)
  Yusuke Minoshima, Yusuke Seki, Toshiyuki Takayanagi, Motoyuki Shiga
- Journal Title
  
  Chemical Physics
  
  Volume: 472 Pages: 1-8
- DOI
  10.1016/j.chemphys.2016.02.019
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05375, KAKENHI-PROJECT-16K05675
[Journal Article] The Reaction Mechanism of Polyalcohol Dehydration in Hot Pressurized Water2016
- Author(s)
  S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 18 Issue: 47 Pages: 32438-32447
- DOI
  10.1039/c6cp05695d
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Journal Article] Reverse Stability of Oxyluciferin Isomers in Aqueous Solutions2016
- Author(s)
  Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Osamu Sugino, and Hidefumi Akiyama
- Journal Title
  
  The Journal of Physics Chemistry B
  
  Volume: 120 Issue: 34 Pages: 8776-8783
- DOI
  10.1021/acs.jpcb.6b04963
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26400383, KAKENHI-PROJECT-15K05379, KAKENHI-PROJECT-16K05675
[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] 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] Boundary based on Exchange Symmetry Theory for Multilevel Simulations I. Basic Theory2013
- Author(s)
  M. Shiga, M. Masia
- Journal Title
  
  J. Chem. Phys
  
  Volume: 139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Boundary based on Exchange Symmetry Theory for Multilevel Simulations II Multiple Time Scale Approach2013
- Author(s)
  M. Shiga, M. Masia
- Journal Title
  
  J. Chem. Phys
  
  Volume: 138
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Multiscale enhanced path sampling based on the Onsager-Machlup action : Application to a model polymer2013
- Author(s)
  H. Fujisaki, M. Shiga, K. Moritsugu, A. Kidera
- Journal Title
  
  J. Chem. Phys
  
  Volume: 139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Multiscale enhanced path sampling based on the Onsager-Machlup action: Application to a model polymer2013
- Author(s)
  H. Fujisaki, M. Shiga, K. Moritsugu, A. Kidera
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 139 Issue: 5 Pages: 0541171-9
- DOI
  10.1063/1.4817209
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023, KAKENHI-PROJECT-23247027, KAKENHI-PROJECT-23540454, KAKENHI-PROJECT-23570198, KAKENHI-PROJECT-25840060
[Journal Article] Boundary based on Exchange Symmetry Theory for Multilevel Simulations II. Multiple Time Scale Approach2013
- Author(s)
  M. Shiga, M. Masia
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 139 Issue: 14
- DOI
  10.1063/1.4823729
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers2013
- Author(s)
  K. Suzuki, M. Tachikawa, M. Shiga,
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 138 Issue: 18
- DOI
  10.1063/1.4803655
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
- Author(s)
  A. Koizumi, M. Tachikawa, M. Shiga
- Journal Title
  
  Chem. Phys
  
  Volume: 419 Pages: 44-49
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Boundary based on Exchange Symmetry Theory for Multilevel Simulations I. Basic Theory2013
- Author(s)
  M. Shiga, M. Masia
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 139 Issue: 4
- DOI
  10.1063/1.4816629
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters2013
- Author(s)
  A. Koizumi, M. Tachikawa, M. Shiga
- Journal Title
  
  Chemical Physics
  
  Volume: 419 Pages: 44-49
- DOI
  10.1016/j.chemphys.2013.03.005
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects2012
- Author(s)
  T. Fujita, S. Tanaka, T. Fujiwara, M. -A. Kusa, Y. Mochizuki, M. Shiga
- Journal Title
  
  Comp. Theor. Chem
  
  Volume: 997 Pages: 1-13
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+2012
- Author(s)
  K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, M. Tachikawa
- Journal Title
  
  Progress in Theoretical Chemistry and Physics B 26: Quantum Systems in Chemistry and Physics : Progress in Methods and Applications edited by K. Nishikawa et al
  
  Volume: 10 Pages: 207-216
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinates2012
- Author(s)
  M. Shiga, H. Fujisaki
- Journal Title
  
  J. Chem. Phys
  
  Volume: 136
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] Quantum tautomerization in porphycene and its isotopomers : Path-integral molecular dynamics simulations2012
- Author(s)
  T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
- Journal Title
  
  Chem. Phys
  
  Volume: 394 Pages: 46-51
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Ab initio path integral simulation of AgOH(H2O)2012
- 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-22750023
[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] A quantum generalization of intrinsic reactioncoordinate using path integral centroid coordinate2012
- Author(s)
  M. Shiga and H. Fujisaki
- Journal Title
  
  J. Chem. Phys
  
  Volume: 136 Issue: 18 Pages: 18410-18410
- DOI
  10.1063/1.4709723
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22540421, KAKENHI-PROJECT-22750023, KAKENHI-PROJECT-23540454, KAKENHI-PROJECT-23570198
[Journal Article] Quantum-Thermal Crossover of Hydrogen and Tritium Diffusion in alpha-Iron2012
- Author(s)
  T. Yoshikawa, T. Takayanagi, H. Kimizuka, M. Shiga
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 116 Pages: 23113-23119
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations2011
- Author(s)
  S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa
- Journal Title
  
  J. Phys. Chem. A.
  
  Volume: 115 Pages: 11486-11494
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350010
[Journal Article] Nuclear quantum effect on the 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-22750023
[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
  
  Journal of Physical Chemistry A
  
  Volume: 115 Issue: 42 Pages: 11486-11494
- DOI
  10.1021/jp202380h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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] 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] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters2011
- Author(s)
  M. Sugimoto, M. Shiga, M. Tachikawa
- Journal Title
  
  Comp. Theor. Chem.
  
  Volume: 975 Pages: 31-37
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350010
[Journal Article] Ab initio 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] 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/(E) J. Chem. Phys
  
  Volume: 134/134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] Nuclear quantum effect on the structure of guanine cytosine pair2011
- Author(s)
  M. Daido, A. Koizumi, M. Shiga, M. Tachikawa
- Journal Title
  
  Theoret. Chem. Acc
  
  Volume: 130 Pages: 385-391
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation2011
- Author(s)
  Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
- Journal Title
  
  Journal of Chemical Physics (communication)
  
  Volume: 134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores2011
- Author(s)
  P.Dopieralski, P.Anjukandi, M.Rueckert, M.Shiga, J.Ribas-Arino, D.Marx
- Journal Title
  
  Journal of Materials Chemistry
  
  Volume: 21 Issue: 23 Pages: 8309-8316
- DOI
  10.1039/c0jm03698f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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
  
  Journal of Chemical Physics (communication)
  
  Volume: 134 Issue: 3
- DOI
  10.1063/1.3544212
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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-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 the dissociation energies of cationic hydrogen clusters2011
- Author(s)
  M.Sugimoto, M.Shiga, M.Tachikawa
- Journal Title
  
  Computational and Theoretical Chemistry
  
  Volume: 975 Issue: 1-3 Pages: 31-37
- DOI
  10.1016/j.comptc.2010.11.033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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-22750023
[Journal Article] On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores2011
- Author(s)
  P. Dopieralski, P. Anjukandi, M. Rueckert, M. Shiga
- Journal Title
  
  J. Ribas-Arino, D. Marx, J. Mater. Chem
  
  Volume: 21 Pages: 8309-8316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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 the structure of guanine cytosine pair2011
- Author(s)
  M.Daido, A.Koizumi, M.Shiga, M.Tachikawa
- Journal Title
  
  Theoretical Chemisry Accounts
  
  Volume: 130 Issue: 2-3 Pages: 385-391
- DOI
  10.1007/s00214-011-1004-y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair2011
- Author(s)
  M.Daido, A.Koizumi, M.Shiga, M.Tachikawa
- Journal Title
  
  Theor.Chem.Acc.
  
  Volume: 130 Pages: 385-391
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22018024
[Journal Article] Ab initio経路積分法:量子多体系の第一原理計算2011
- Author(s)
  志賀基之
- Journal Title
  
  Molecular Science
  
  Volume: 5
- NAID
  130000886421
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways2010
- Author(s)
  H. Fujisaki, M. Shiga, A. Kidera
- Journal Title
  
  J. Chem. Phys
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Mechanochemical Transduction of Externally Applied Forces to Mechanophores2010
- Author(s)
  J.Ribas-Arino, M.Shiga, D.Marx
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 132 Pages: 10609-10614
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] 水素・重水素の量子統計力学を反映した量子論的分子シミュレーション2010
- Author(s)
  志賀基之
- Journal Title
  
  分子シミュレーション研究会会誌アンサンブル
  
  Volume: 132 Pages: 10609-10614
- NAID
  130004566685
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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] Mechanochemical Transduction of Externally Applied Forces to Mechanophores2010
- Author(s)
  J. Ribas-Arino, M. Shiga, D. Marx
- Journal Title
  
  J. Am. Chem. Soc
  
  Volume: 132 Pages: 10609-10614
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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] Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways2010
- Author(s)
  Hiroshi Fujisaki, Motoyuki Shiga, Akinori Kidera
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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)
  Kimichi Suzuki, Masanori Tachikawa, Motoyuki Shiga
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Theoretical study on the mechanism of double proton transfer in pophycene by path-integral molecular dynamics simulations2010
- Author(s)
  Takehiro Yoshikawa, Shuichi Sugawara, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 496 Pages: 14-19
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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
  
  Volume: 496 Pages: 14-19
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] On Artificial Frequency Shifts in Infrared Spectra obtained from Centroid Molecular Dynamics : Quantum Liquid Water2010
- Author(s)
  S. D. Ivanov, A. Witt, M. Shiga, D. Marx
- Journal Title
  
  J. Chem. Phys
  
  Volume: 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy2009
- Author(s)
  A. Witt, S. D. Ivanov, M. Shiga, H. Forbert
- Journal Title
  
  D. Marx, J. Chem. Phys
  
  Volume: 130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] 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] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  A. Nakayama, T. Taketsugu, M. Shiga
- Journal Title
  
  Chem. Lett
  
  Volume: 38 Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface2009
- Author(s)
  T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa
- Journal Title
  
  Chem. Phys
  
  Volume: 358 Pages: 196-202
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Path-integral molecular dynamics simulations for water anion clusters (H2O)5- and (D2O)5-2009
- Author(s)
  T. Takayanagi, T. Yoshikawa, H. Motegi, M. Shiga
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 482 Pages: 195-200
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H2SO4(H2O)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. Molec. Struct
  
  Volume: 901 Pages: 1-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[Journal Article] Understanding Covalent Mechanochemistry2009
- Author(s)
  J. Ribas-Arino, M. Shiga, D. Marx
- Journal Title
  
  Angew. Chem. Int. Ed
  
  Volume: 48 Pages: 4190-4193
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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] Path-integral molecular dynamics simulations of glycine-(H2O)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
  
  Volume: 365 Pages: 60-68
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023
[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 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] 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] 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] 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 Simulation2008
- Author(s)
  H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa
- Journal Title
  
  ChemPhysChem (Communication) 9
  
  Pages: 383-387
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038041
[Journal Article] Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter 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] Molecular dynamics simulations of small glycine-(H_2O)_n=2-7) clusters on semiempirical PM6 potential energy surfaces2008
- Author(s)
  T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa
- Journal Title
  
  J. Mol. Structure (Theochem) 869
  
  Pages: 29-36
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038041
[Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007
- Author(s)
  M.Shiga and M.Tachikawa
- Journal Title
  
  Molecular Simulation 33
  
  Pages: 171-184
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029038
[Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007
- Author(s)
  A.Hayashi, M.Shiga, and M.Tachikawa
- Journal Title
  
  Moiecular Simulation 33
  
  Pages: 185-188
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] 経路積分理論に基づく半古典動力学2023
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション学会
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] 並列分子シミュレーションソフトウェア PIMD について2023
- Author(s)
  志賀基之
- Organizer
  Quloud-PIMDセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] Nuclear quantum effects on hydrogen-isotope diffusion in vanadium and palladium: A path-integral molecular dynamics study2023
- Author(s)
  H. Kimizuka, B. Thomsen, M. Shiga
- Organizer
  The 11th Pacific Rim International Congress on Advanced Materials and Processing (PRICM11)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01603
[Presentation] Brownian Chain Molecular Dynamics: A path integral approach for vibrational spectra2023
- Author(s)
  Motoyuki Shiga
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] Brownian Chain Molecular Dynamics: A Semiclassical Path Integral Approach2023
- Author(s)
  Motoyuki Shiga
- Organizer
  The 6th International Conference on Molecular Simulations
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] 経路積分に基づく半古典動力学による振動スペクトル計算2023
- Author(s)
  志賀基之
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] Path Integral Brownian Chain Molecular Dynamics: A Semiclassical Approach for Vibrational Spectra2023
- Author(s)
  Motoyuki Shiga
- Organizer
  34th IUPAP Conference on Computational Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] 経路積分に基づく半古典動力学による振動スペクトル計算2023
- Author(s)
  志賀基之
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] 並列分子シミュレーションソフトウェア PIMD について2023
- Author(s)
  志賀基之
- Organizer
  Quloud-PIMDセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] 第一原理経路積分分子動力学計算による氷高圧相の弾性特性2023
- Author(s)
  土屋旬, 志賀基之, 常行真司
- Organizer
  第64回高圧討論会
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] Probing Quantum Effects in Materials by Ab Ini8o Path Integral Simulations2023
- Author(s)
  Motoyuki Shiga
- Organizer
  CECAM Flagship School on Path Integral Quantum Mechanics
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K25969
[Presentation] Probing Quantum Effects in Materials by Ab Ini8o Path Integral Simulations2023
- Author(s)
  Motoyuki Shiga
- Organizer
  CECAM Flagship School on Path Integral Quantum Mechanics
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] Path Integral Brownian Chain Molecular Dynamics: A Semiclassical Approach for Vibrational Spectra2023
- Author(s)
  Motoyuki Shiga
- Organizer
  34th IUPAP Conference on Computational Physic
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] Brownian Chain Molecular Dynamics: A path integral approach for vibrational spectra2023
- Author(s)
  Motoyuki Shiga
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] Brownian Chain Molecular Dynamics: A Semiclassical Path Integral Approach2023
- Author(s)
  Motoyuki Shiga
- Organizer
  The 6th International Conference on Molecular Simulations
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] 経路積分理論に基づく半古典動力学2023
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション学会
- Data Source
  KAKENHI-PROJECT-23K04670
[Presentation] Current Status of Ab Initio Molecular Dynamics2022
- Author(s)
  Motoyuki Shiga
- Organizer
  International Conference on Smart Systems Engineering 2022
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Nuclear Quantum Effects in Water and its Isotopologues from ab initio Path Integral Molecular Dynamics2022
- Author(s)
  Bo Thomsen, Motoyuki Shiga
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Path Integral Simulations: Probing Nuclear Quantum Effects in Materials2022
- Author(s)
  Motoyuki Shiga
- Organizer
  Seminar series for nuclear power/computational science/AI
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] コンピュテーショナルグリーンケミストリーに向けて2022
- Author(s)
  志賀基之
- Organizer
  IQCE 講演会
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Ab Initio Study of Nuclear Quantum Effects in Water2022
- Author(s)
  Bo Thomsen, Motoyuki Shiga
- Organizer
  理論化学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 第一原理分子動力学の現在と未来（基礎編）2022
- Author(s)
  志賀基之
- Organizer
  理論化学レクチャシリーズ
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Nuclear quantum effects in water and its isotopologues2022
- Author(s)
  Bo Thomsen, Motoyuki Shiga
- Organizer
  2nd International Symposium on "Hydrogenomics"
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 経路積分法を用いた量子振動動力学のための新たな近似2022
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Isotope effect on quantum diffusion of interstitial hydrogen in bcc vanadium and fcc palladium2022
- Author(s)
  H. Kimizuka, M. S. Kim, B. Thomsen, M. Shiga
- Organizer
  16th International Workshop on Hydrogen Isotopes in Fusion Reactor Materials (HWS-16)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01603
[Presentation] PIMD コードを用いた並列分子シミュレーション2022
- Author(s)
  志賀基之
- Organizer
  NIMS ナノシミュレーションワークショップ
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 第一原理分子動力学の現在と未来（応用編）2022
- Author(s)
  志賀基之
- Organizer
  理論化学レクチャシリーズ
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 第一原理経路積分法に基づく量子振動動力学2022
- Author(s)
  志賀基之
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 機械学習ポテンシャルを用いたパラジウム中水素拡散の同位体効果の量子論的解析2022
- Author(s)
  君塚肇, 志賀基之
- Organizer
  第2回マルチスケールマテリアルモデリングシンポジウム
- Data Source
  KAKENHI-PROJECT-21H01603
[Presentation] 経路積分法と水素材料への応用2021
- Author(s)
  志賀基之
- Organizer
  第33回 DV-Xα 研究会
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Self-Learning Monte Carlo: A First-Principles Method2021
- Author(s)
  M. Shiga
- Organizer
  IUPAP Conference on Computational Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 計算化学における機械学習ポテンシャルの利用：自己学習ハイブリッドモンテカルロ法2021
- Author(s)
  志賀基之
- Organizer
  統計物理と統計科学のセミナー
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] First-Principles Simulations with Nuclear Quantum Effects2021
- Author(s)
  M. Shiga
- Organizer
  1st International Conference on Computational Science & Data Analytics (COMDATA 2021)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 水素の量子揺らぎ効果を考慮した第一原理計算2021
- Author(s)
  志賀基之
- Organizer
  物性科学領域横断研究会
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 自己学習ハイブリッドモンテカルロ法の提案2021
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 階層的並列化された第一原理経路積分計算2020
- Author(s)
  志賀基之
- Organizer
  物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の新展開2020」
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] PIMD hands on tutorial2020
- Author(s)
  Motoyuki Shiga
- Organizer
  東京大学物性研究所セミナー
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 階層的並列化された第一原理経路積分計算2020
- Author(s)
  志賀基之
- Organizer
  物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の新展開2020」
- Invited
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Nuclear Quantum Effects of Hydrogen in Materials2020
- Author(s)
  Motoyuki Shiga
- Organizer
  1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy,
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Studies and Special Lecture: Path Integral Simulations2020
- Author(s)
  M. Shiga
- Organizer
  37th Computational Materials Design (CMD) Workshop
- Invited
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] CMD Studies and Special Lecture: Path integral Simulations2020
- Author(s)
  M. Shiga
- Organizer
  37th Computaional Materials Design Workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Nuclear Quantum Effects of Hydrogen in Materials2020
- Author(s)
  M. Shiga
- Organizer
  1st International Symposium Hydrogenomics combined with 14th International Symposium Hydrogen & Energy
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] Nuclear quantum effects on kink-pair nucleation on screw dislocations in iron: A centroid-based quantum transition state theory approach2019
- Author(s)
  H. Kimizuka, Y. Iwai, M. Shiga, S. Ogata
- Organizer
  4th International Symposium on Atomistic Modeling for Mechanics and Multiphysics of Materials (ISAM4-2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Recent Advances in Quantum Simulations of Aqueous Solutions2019
- Author(s)
  Motoyuki Shiga
- Organizer
  原子力機構先端基礎セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 分子シミュレーションにおけるレア・イベント解析手法2019
- Author(s)
  志賀基之
- Organizer
  大阪大学大学院基礎工学研究科機能創成セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Ab initio Molecular Simulations of Hydrogen Bonded Systems2019
- Author(s)
  Motoyuki Shiga
- Organizer
  Seminar at Department of Chemistry New York University
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 水素系の新しい第一原理計算法の開発と応用2019
- Author(s)
  志賀基之
- Organizer
  第2回ハイドロジェノミクス研究会
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Introduction to path integral simulations2019
- Author(s)
  Motoyuki Shiga
- Organizer
  大阪大学大学院工学研究科精密科学・応用物理学専攻セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] パラジウム中の水素拡散の同位体効果に関する第一原理解析2019
- Author(s)
  君塚肇, 尾方成信, 志賀基之
- Organizer
  日本物理学会第74回年次大会
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Introduction to path integral simulations2019
- Author(s)
  志賀基之
- Organizer
  大阪大学大学院工学研究科精密科学・応用物理学専攻セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Basics of biased sampling, umbrella sampling, WHAM, Bluemoon ensemble, quantum effects2019
- Author(s)
  M. Shiga
- Organizer
  Free Energy Chembio 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] 量子反応経路探索手法による鉄中らせん転位のキンク対形成過程の解析2019
- Author(s)
  君塚肇, 岩井佑樹, 福井浩毅, 志賀基之, 尾方成信
- Organizer
  日本計算工学会第24回計算工学講演会
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] 水素系の新しい第一原理計算法の開発と応用2019
- Author(s)
  志賀基之
- Organizer
  第2回ハイドロジェノミクス研究会
- Invited
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 自由エネルギー面上の鞍点探索法の開発2019
- Author(s)
  志賀基之
- Organizer
  第２２回理論化学討論会
- Data Source
  KAKENHI-PLANNED-18H05519
[Presentation] 分子シミュレーションにおけるレア・イベント解析手法2019
- Author(s)
  志賀基之
- Organizer
  大阪大学大学院基礎工学研究科機能創成セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Basics of biased sampling, umbrella sampling, WHAM, Bluemoon ensemble, quantum effects2019
- Author(s)
  Motoyuki Shiga
- Organizer
  Free Energy Calculations For Chemical And Biological Systems
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Recent Advances in Quantum Simulations of Aqueous Solutions II2019
- Author(s)
  Motoyuki Shiga
- Organizer
  東京大学生産技術研究所セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 並列分子シミュレーションコード PIMD の開発と応用2018
- Author(s)
  志賀基之
- Organizer
  NTChemワークショップ2018
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Ab initio simulations of hexanediol dehydration reaction in water2018
- Author(s)
  Motoyuki Shiga
- Organizer
  Indo-Japan Conference: New Insights into Multifunctional Catalysis for Biomass Transformations
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 水素の量子効果を考慮した第一原理計算2018
- Author(s)
  志賀基之
- Organizer
  第15回水素量子アトミクス研究会
- Invited
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] 自由エネルギー面上の化学反応経路探索2018
- Author(s)
  志賀基之
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] Locating Free Energy Landmarks of Chemical Reactions2018
- Author(s)
  Motoyuki Shiga
- Organizer
  3rd International Symposium on Research and Education of Computational Science
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Mechanical tuning of hydrogen diffusivity in palladium: An ab initio path-integral molecular dynamics modeling2018
- Author(s)
  H. Kimizuka, S. Ogata, M. Shiga
- Organizer
  International Conference on Processing & Manufacturing of Advanced Materials (THERMEC'2018)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] 自由エネルギー面上における停留点の探索法2018
- Author(s)
  志賀基之
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 溶液反応の計算法：ポリアルコール脱水反応を例として2018
- Author(s)
  志賀基之
- Organizer
  岩手大学理工学部応用化学・生命理工学科セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Locating Free Energy Landmarks of Chemical Reactions2018
- Author(s)
  M. Shiga
- Organizer
  3rd International Symposium on Research and Education of Computational Science
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] 水素の量子効果を考慮した第一原理計算2018
- Author(s)
  志賀基之
- Organizer
  第15回水素量子アトミクス研究会 / 第1回ハイドロジェノミクス研究会
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Finding Free Energy Landmarks of Reactions in Solution2018
- Author(s)
  Motoyuki Shiga
- Organizer
  IQTC seminar, University of Barcelona
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 自由エネルギー面上の化学反応経路探索2018
- Author(s)
  志賀基之
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 自由エネルギー面上における停留点の探索法2018
- Author(s)
  志賀基之
- Organizer
  第32回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-18H01693
[Presentation] QM/MM molecular dynamics of open boundary systems2017
- Author(s)
  志賀基之
- Organizer
  北大理論化学セミナー
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Free Energy Landmark Search For Chemical Reactions2017
- Author(s)
  Motoyuki Shiga
- Organizer
  Recent Advances in Modelling Rare Events 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 並列分子シミュレーションコード PIMD について2017
- Author(s)
  志賀基之
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] A QM/MM method for open boundary systems I2016
- Author(s)
  Motoyuki Shiga
- Organizer
  International Conference on Molecular Simulation 2016
- Place of Presentation
  Crown Plaza Hotel Shanghai, 中国上海市
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 高温水における多価アルコール脱水反応に関する理論的研究2016
- Author(s)
  志賀基之
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学大久保キャンパス、東京都新宿区
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] Exploration of rare events based on ab initio simulations2016
- Author(s)
  Motoyuki Shiga
- Organizer
  International Workshop on Frontiers in Molecular Biophysics
- Place of Presentation
  NYU Shanghai, 中国上海市
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] A QM/MM method for open boundary systems II2016
- Author(s)
  Motoyuki Shiga
- Organizer
  Joint seminar at NYU Shanghai and China East Normal University
- Place of Presentation
  NYU Shanghai, 中国上海市
- Invited
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] A theoretical study of hexanediol dehydration reaction2016
- Author(s)
  Motoyuki Shiga
- Organizer
  32nd Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  大宮ソニックシティ、埼玉県さいたま市
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K05675
[Presentation] 一軸圧縮下のLPSO 構造における転位のパイエルス応力低下2014
- Author(s)
  山口正剛, 板倉充洋, 蕪木英雄, 志賀基之, 阿部英司
- Organizer
  日本金属学会2014年春期大会
- Place of Presentation
  東京工業大学
- Data Source
  KAKENHI-PLANNED-23109004
[Presentation] LPSO構造の一般化積層欠陥エネルギー：第一原理計算2013
- Author(s)
  山口正剛, 板倉充洋, 志賀基之, 蕪木英雄
- Organizer
  日本金属学会2013年春期大会・公募シンポジウムS6「シンクロ型LPSO構造の科学と工学」
- Place of Presentation
  東京理科大学
- Year and Date
  2013-03-27
- Data Source
  KAKENHI-PLANNED-23109004
[Presentation] 交換対称性を利用したQM/MM法の境界条件2013
- Author(s)
  志賀基之, マシアマルコ
- Place of Presentation
  京都テルサ
- Year and Date
  2013-09-25
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] QM/MM法の境界条件について2013
- Author(s)
  志賀基之
- Organizer
  日本物理学会
- Place of Presentation
  広島大学
- Year and Date
  2013-03-26
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] A Boundary Condition for Multilevel Simulations for Diffusive Systems2013
- Author(s)
  M. Shiga, M. Masia
- Organizer
  International Conference on Molecular Simulation 2013
- Place of Presentation
  神戸国際会議場
- Year and Date
  2013-11-18
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 分子交換対称性を用いたQM/MM分子動力学法2013
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター
- Year and Date
  2013-05-15
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Challenges toward ab initio molecular simulations of rare events2013
- Author(s)
  M. Shiga
- Organizer
  産総研ワークショップ
- Place of Presentation
  産総研関西センター
- Year and Date
  2013-11-21
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 分子間プロトン移動の量子的経路2012
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  九州大学西新プラザ
- Year and Date
  2012-11-26
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] First-principles calculations on the LPSO structure: gamma-surface etc.2012
- Author(s)
  M. Yamaguchi, M. Itakura, H. Kaburaki, M. Shiga
- Organizer
  International Symposium on Long-Period Stacking Ordered Structure and Its Related Materials 2012 (LPSO2012)
- Place of Presentation
  Sapporo, Japan
- Year and Date
  2012-10-02
- Data Source
  KAKENHI-PLANNED-23109004
[Presentation] 量子統計に従ったプロトン移動反応の経路探索III2012
- Author(s)
  志賀基之, 藤崎弘士
- Organizer
  日本物理学会年次大会
- Place of Presentation
  関西学院大学
- Year and Date
  2012-03-26
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] プロトン移動反応の量子的経路について2012
- Author(s)
  志賀基之
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio Simulations Beyond Classical Dynamics2012
- Author(s)
  M. Shiga
- Organizer
  Theoretical Chemistry Symposium
- Place of Presentation
  インド, グワハティ
- Year and Date
  2012-12-19
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素の量子統計的ゆらぎを考慮した第一原理分子動力学計算2011
- Author(s)
  志賀基之
- Organizer
  分子科学会
- Place of Presentation
  札幌コンベンションセンター
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算2011
- Author(s)
  志賀基之
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発・第5回公開シンポジウム
- Place of Presentation
  東京大学柏キャンパス
- Year and Date
  2011-02-23
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio path integral simulations of hydrogen bonded systems I2011
- Author(s)
  M. Shiga
- Organizer
  WATOC 2011
- Place of Presentation
  スペイン, サンティアゴ・デ・コンポステラ
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 量子統計に従ったプロトン移動反応の経路探索II2011
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール
- Year and Date
  2011-12-05
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 量子統計に従ったプロトン移動反応の経路探索I2011
- Author(s)
  志賀基之
- Organizer
  化学反応経路探索のニューフロンティア2011
- Place of Presentation
  北海道大学
- Year and Date
  2011-09-24
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio path integral simulations of hydrogen bonded systems II2011
- Author(s)
  M. Shiga
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  早稲田大学
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 量子統計に従ったプロトン移動反応の経路探索I2011
- Author(s)
  志賀基之
- Organizer
  化学反応経路探索のニューフロンティア2011
- Place of Presentation
  北海道大学(招待講演)
- Year and Date
  2011-09-24
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio simulations beyond classical dynamics2011
- Author(s)
  M. Shiga
- Organizer
  XRQTC seminar
- Place of Presentation
  スペイン, バルセロナ大学
- Year and Date
  2011-01-13
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 量子統計に従ったプロトン移動反応の経路探索II2011
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  東京工業大学
- Year and Date
  2011-12-05
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素の量子統計的ゆらぎを考慮した第一原理分子動力学計算2011
- Author(s)
  志賀基之
- Organizer
  分子科学会
- Place of Presentation
  札幌コンベンションセンター(奨励賞受賞講演)
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio simulations beyond classical dynamics2010
- Author(s)
  Motoyuki Shiga
- Organizer
  XRQTC seminar
- Place of Presentation
  バルセロナ大学(スペイン)(招待講演)
- Year and Date
  2010-01-13
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算2010
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Place of Presentation
  北海道大学
- Year and Date
  2010-05-23
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio path integral simulations of hydrogen bonded systems I2010
- Author(s)
  Motoyuki Shiga
- Organizer
  WATOC 2011
- Place of Presentation
  サンティアゴ・デ・コンポステラ(スペイン)
- Year and Date
  2010-07-17
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio 経路積分シミュレーション2010
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  分子シミュレーション討論会
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio path integral simulations-A fully quantum approach2010
- Author(s)
  M. Shiga
- Organizer
  Molecular and Ionic Clusters Conference 2010
- Place of Presentation
  新潟県十日町当間リゾート
- Year and Date
  2010-09-08
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio経路積分シミュレーション2010
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素の量子統計力学を反映した量子論的分子シミュレーション2010
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール(学術賞受賞講演)
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算2010
- Author(s)
  志賀基之
- Organizer
  分子科学会
- Place of Presentation
  大阪大学豊中キャンパス
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算2010
- Author(s)
  志賀基之
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発・第5回公開シンポジウム
- Place of Presentation
  東京大学柏の葉キャンパス
- Year and Date
  2010-02-23
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素の量子統計力学を反映した量子論的分子シミュレーション2010
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福井県県民ホール
- Year and Date
  2010-11-25
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算II2010
- Author(s)
  志賀基之, 藤崎弘士
- Organizer
  分子科学会
- Place of Presentation
  大阪大学豊中キャンパス
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 水素・重水素移動反応の量子統計力学的第一原理計算I2010
- Author(s)
  志賀基之, 藤崎弘士
- Organizer
  理論化学討論会
- Place of Presentation
  北海道大学
- Year and Date
  2010-05-23
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 第一原理経路積分分子動力学法を用いた電子スペクトルの解析2009
- Author(s)
  杉本昌崇、志賀基之、立川仁典
- Organizer
  日本物理学会第63回年次大会
- Place of Presentation
  池袋
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20038041
[Presentation] Ab initio経路積分分子動力学法を用いた水酸化ナトリウム水和クラスターの解析2009
- Author(s)
  小泉亮人、志賀基之、立川仁典
- Organizer
  日本物理学会第63回年次大会
- Place of Presentation
  池袋
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20038041
[Presentation] ab initio経路積分ハイブリッドモンテカルロ法2009
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Place of Presentation
  理論化学討論会
- Year and Date
  2009-05-29
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 第一原理経路積分分子動力学法を用いた電子スペクトルの解析2009
- Author(s)
  杉本昌崇、志賀基之、立川仁典
- Organizer
  日本物理学会第63回年次大会
- Place of Presentation
  池袋
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20050027
[Presentation] Ab initio経路積分分子動力学法を用いた水酸化ナトリウム水和クラスターの解析2009
- Author(s)
  小泉亮人、志賀基之、立川仁典
- Organizer
  日本物理学会第63回年次大会
- Place of Presentation
  池袋
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20050027
[Presentation] ab initio path integral simulations : nuclear quantum effect2009
- Author(s)
  M. Shiga
- Organizer
  7th International Conference of Computational Methods in Sciences and Engineering
- Place of Presentation
  ギリシア, ロードス
- Year and Date
  2009-10-02
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 経路積分法を用いた水クラスターイオンの温度依存性と同位体効果の解析2008
- Author(s)
  鈴木机倫、志賀基之、立川仁典
- Organizer
  日本化学会第88春季年会
- Place of Presentation
  立教大学・池袋キャンパス
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] 経路積分法を用いた水イオンクラスターの同位体効果と温度依存性2008
- Author(s)
  鈴木机倫、志賀基之、立川仁典
- Organizer
  日本物理学会2008年秋季大会
- Place of Presentation
  岩手大学
- Year and Date
  2008-09-22
- Data Source
  KAKENHI-PROJECT-20050027
[Presentation] Ab initio経路積分分子動力学法を用いた電子スペクトルの解析2008
- Author(s)
  杉本昌崇、志賀基之、立川仁典
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-20050027
[Presentation] 経路積分法を用いた水イオンクラスターの同位体効果と温度依存性2008
- Author(s)
  鈴木机倫、志賀基之、立川仁典
- Organizer
  日本物理学会2008年秋季大会
- Place of Presentation
  岩手大学
- Year and Date
  2008-09-22
- Data Source
  KAKENHI-PROJECT-20038041
[Presentation] Ab initio経路積分分子動力学法を用いた電子スペクトルの解析2008
- Author(s)
  杉本昌崇、志賀基之、立川仁典
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-20038041
[Presentation] Ab initio 経路積分分子動力学法を用いた電子スペクトルの解析2008
- Author(s)
  杉本昌崇, 志賀基之, 立川仁典
- Organizer
  日本化学会第88春季年会
- Place of Presentation
  立教大学・池袋キャンパス
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] Temperature and isotope effects on hydroxylated water clusters with pathintegral molecular dynamics2007
- Author(s)
  Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
- Organizer
  The lst International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  京都大学桂キャンパス
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] 経路積分法を用いた水和イオンクラスターの解析2007
- Author(s)
  鈴木机倫, 志賀基之, 立川仁典
- Organizer
  第1回分子科学討論会
- Place of Presentation
  東北大学川内北キャンパス
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] 核の量子効果が水素イオンクラスターに与える影響の考察2007
- Author(s)
  杉本昌崇, 志賀基之, 立川仁典
- Organizer
  日本物理学会第62回年次大会
- Place of Presentation
  北海道大学
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] Temperature and isotope effects on hydroxylated water clusters with pathintegral molecular dynamics2007
- Author(s)
  Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
- Organizer
  The 3rd Asian Pacific Conference on Theorebical &Computatinal Chemistry(APCTCIII)
- Place of Presentation
  beijing
- Data Source
  KAKENHI-PROJECT-19029038
[Presentation] 交換対称性を利用した QM/MM 法の境界条件
- Author(s)
  志賀基之
- Organizer
  分子科学討論会
- Place of Presentation
  京都テルサ
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Ab initio Simulations Beyond Classical Dynamics
- Author(s)
  M. Shiga
- Organizer
  Theoretical Chemistry Symposium
- Place of Presentation
  Guwahati, India
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] QM/MM 法の境界条件について
- Author(s)
  志賀基之
- Organizer
  日本物理学会
- Place of Presentation
  広島
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] 分子交換対称性を用いた QM/MM 分子動力学法
- Author(s)
  志賀基之
- Organizer
  理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター
- Invited
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] LPSO構造における一般化積層欠陥エネルギー
- Author(s)
  山口正剛, 板倉充洋, 志賀基之, 蕪木英雄, 阿部英司
- Organizer
  日本金属学会2015年春期講演大会
- Place of Presentation
  東京大学
- Year and Date
  2015-03-18 – 2015-03-20
- Invited
- Data Source
  KAKENHI-PLANNED-23109004
[Presentation] 分子間プロトン移動の量子的経路
- Author(s)
  志賀基之
- Organizer
  分子シミュレーション討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] プロトン移動反応の量子的経路について
- Author(s)
  志賀基之
- Organizer
  分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750023
[Presentation] Reduction of Peierls Stress of LPSO Structure under Uniaxial Compression: First-Principles Calculations
- Author(s)
  M. Yamaguchi, M. Itakura, M. Shiga, H. Kaburaki, E. Abe
- Organizer
  2nd International Symposium on Long-Period Stacking Ordered Structure and Its Related Materials (LPSO2014)
- Place of Presentation
  Hotel Nikko Kumamoto, Kumamoto
- Year and Date
  2014-10-05 – 2014-10-08
- Data Source
  KAKENHI-PLANNED-23109004

1. TACHIKAWA Masanori (00267410)

# of Collaborated Projects: 6 results

# of Collaborated Products: 59 results
2. Kimizuka Hajime (60467511)

# of Collaborated Projects: 4 results

# of Collaborated Products: 9 results
3. KITA Yukiumi (40453047)

# of Collaborated Projects: 3 results

# of Collaborated Products: 0 results
4. NAGASSHIMA Umpei (90164417)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
5. UDAGAWA TARO (70509356)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. YAMAGUCHI MASATAKE (50360417)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
7. MATSUNAKA DAISUKE (60403151)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. ITAKURA MITSUHIRO (90370353)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
9. KABURAKI HIDEO (10360413)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
10. OGATA SHIGENOBU (20273584)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. Okumura Masahiko (20386600)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. Tsuneyuki Shinji (90197749)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. 高柳敏幸 (90354894)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
14. 荒木優希 (50734480)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. 濱田幾太郎 (80419465)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. 杉野修 (90361659)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
17. 土屋旬 (00527608)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
18. 出倉春彦 (90700146)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. 佐野亜沙美 (30547104)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. Thomsen Bo (00834178)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
21. NAGASAKA Masanari

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
22. FUJISAKI Hiroshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
23. 永井佑紀

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
24. 野口良史

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results

Shiga Motoyuki 志賀 基之

SHIGA Motoyuki 志賀 基之

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Quantum Vibrational Spectra of Hydrogen in Materials by Ab Initio Semiclassical Molecular DynamicsPrincipal Investigator

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Computational Green Chemistry of Reactions in WaterPrincipal Investigator

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ab initio quantum statistical calculations of proton and deutron transfer reactionsPrincipal Investigator

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Shiga Motoyuki 志賀基之

SHIGA Motoyuki 志賀基之