Motoyuki Shiga

Profile Information

Affiliation: Principal Researcher, Center for Computational Science & e-Systems, Japan Atomic Energy Agency

Degree: PhD(Mar, 1999, Tokyo Institute of Technology)

J-GLOBAL ID: 201801019170857500
researchmap Member ID: B000334945

Research Areas

Research History

May, 2012 - Jul, 2012

Visiting Scholar, University of Illinois
Aug, 2009 - Oct, 2009

Visiting Professor, Università degli Studi di Sassari
May, 2007 - Apr, 2008

Alexander von Humboldt Fellow, Ruhr Universitat Bochum

Education

Apr, 1996 - Mar, 1999

Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology
Apr, 1994 - Mar, 1996

Graduate School of Science and Engineering, Waseda University
Apr, 1990 - Mar, 1994

Department of Chemistry, School of Science and Engineering, Waseda University

Awards

Nov, 2010

Academic Award, Molecular Simulation Society of Japan

Motoyuki Shiga
Sep, 2010

Young Scientist Award of the Japan Society for Molecular Science, Japan Society of Molecular Science

Motoyuki Shiga

Papers

132

Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics

Motoyuki Shiga, Bo Thomsen, Hajime Kimizuka

Physical Review B, 109(5), Feb 1, 2024 Peer-reviewedLead authorCorresponding author
Accurate description of hydrogen diffusivity in bcc metals using machine-learning moment tensor potentials and path-integral methods

Hyukjoon Kwon, Motoyuki Shiga, Hajime Kimizuka, Takuji Oda

Acta Materialia, 247, Apr, 2023 Peer-reviewed
Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics

Motoyuki Shiga

Journal of Computational Chemistry, 43(27) 1864-1879, Oct 15, 2022 Lead authorLast authorCorresponding author
Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium

Hajime Kimizuka, Bo Thomsen, Motoyuki Shiga

Journal of Physics: Energy, 4(3), Jul 5, 2022 Peer-reviewedLast author
Structures of liquid and aqueous water isotopologues at ambient temperature from ab initio path integral simulations

Bo Thomsen, Motoyuki Shiga

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24(18) 10851-10859, May, 2022 Peer-reviewedLast authorCorresponding author
X-ray absorption spectra of aqueous cellobiose: Experiment and theory.

Daisuke Akazawa, Takehiko Sasaki, Masanari Nagasaka, Motoyuki Shiga

The Journal of chemical physics, 156(4) 044202-044202, Jan 28, 2022 Peer-reviewedLast authorCorresponding author
Ab initio study of nuclear quantum effects on sub- and supercritical water.

Bo Thomsen, Motoyuki Shiga

The Journal of chemical physics, 155(19) 194107-194107, Nov 21, 2021 Peer-reviewedLast authorCorresponding author
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Asit Pal, Subhendu Pal, Shivani Verma, Motoyuki Shiga, Nisanth N Nair

Journal of computational chemistry, 42(28) 1996-2003, Aug 16, 2021 Peer-reviewedCorresponding author
Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica.

Keita Kobayashi, Yuki Nagai, Mitsuhiro Itakura, Motoyuki Shiga

The Journal of chemical physics, 155(3) 034106-034106, Jul 21, 2021 Peer-reviewedLast authorCorresponding author
Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations

Hajime Kimizuka, Motoyuki Shiga

PHYSICAL REVIEW MATERIALS, 5(6), Jun, 2021 Peer-reviewedLast author
Nuclear Quantum Effects on Autoionization of Water Isotopologues Studied by Ab Initio Path Integral Molecular Dynamics

Bo Thomsen, Motoyuki Shiga

The Journal of chemical physics, 154(8) 084117-084117, Jan 29, 2021 Peer-reviewedLast authorCorresponding author
Cover Image.

Tomomi Kondo, Takehiko Sasaki, Motoyuki Shiga

J. Comput. Chem., 42(25), 2021
The mechanism of sorbitol dehydration in hot acidic solutions.

Tomomi Kondo, Takehiko Sasaki, Motoyuki Shiga

J. Comput. Chem., 42(25) 1783-1791, 2021 Peer-reviewedLast authorCorresponding author
Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions

Tomomi Kondo, Takehiko Sasaki, Sergi Ruiz-Barragan, Jordi Ribas-Arino, Motoyuki Shiga

JOURNAL OF COMPUTATIONAL CHEMISTRY, 42(3) 156-165, Jan, 2021 Peer-reviewedLast authorCorresponding author
Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states

Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Hidefumi Akiyama, Osamu Sugino

JOURNAL OF CHEMICAL PHYSICS, 153(20) 201103-201103, Nov, 2020 Peer-reviewed
Nuclear quantum effect for hydrogen adsorption on Pt(111)

Lei Yan, Yoshiyuki Yamamoto, Motoyuki Shiga, Osamu Sugino

PHYSICAL REVIEW B, 101(16), Apr, 2020 Peer-reviewed
Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent

Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Hidefumi Akiyama, Osamu Sugino

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(10) 5474-5482, Oct, 2019 Peer-reviewed
Self-learning Hybrid Monte Carlo: A First-principles Approach

Yuki Nagai, Masahiro Okumura, Keita Kobayashi, Motoyuki Shiga

PHYSICAL REVIEW B, 102(4), Sep 5, 2019 Peer-reviewedLast authorCorresponding author
Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects

Hajime Kimizuka, Shigenobu Ogata, Motoyuki Shiga

PHYSICAL REVIEW B, 100(2), Jul, 2019 Peer-reviewedLast author
Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

Y. Kawashima, K. Ishimura, M. Shiga

Journal of Chemical Physics, 150(12), Mar 28, 2019 Peer-reviewedLast authorCorresponding author

Misc.

206

What is the reason why the ring-opening quantum yield is smaller than the ring-closure one and their sum is smaller than unity in many 6π-electron photochemical electrocyclic reactions?

小林高雄, 中村振一郎, 志賀基之

日本化学会春季年会講演予稿集(Web), 103rd, 2023
Theoretical Study of Metal-Supported Catalyst Conversion of Cellulose to Sugar Alcohols

中田悠人, 中田悠人, 志賀基之, 佐々木岳彦

分子科学討論会講演プログラム&要旨(Web), 17th, 2023
A μSR Study of Excess Proton in Crystalline and Amorphous Ice

河内泰三, THOMSEN Bo, 伊藤孝, 髭本亘, 髭本亘, 幸田章宏, 小島健児, 下村浩一郎, 三宅康博, 福谷克之 …

日本物理学会講演概要集(CD-ROM), 78(2), 2023
Computation of Vibration Spectra by Path Integral-Based Semiclassical Dynamics

志賀基之

分子科学討論会講演プログラム&要旨(Web), 17th, 2023
Why is ring-opening harder than ring-closure and their quantum yield sum below unity in many 6π-electrocyclic photoreactions?

小林高雄, 中村振一郎, 志賀基之

分子科学討論会講演プログラム&要旨(Web), 17th, 2023
ソフトウェア紹介「PIMD」

志賀基之, トムセンボー, 永井佑紀

アンサンブル, 25(4), 2023
Analysis of a high-dimensionality in quasicrystals: machine learning molecular dynamics simulation

永井佑紀, 岩崎祐昂, 北原功一, 高際良樹, 木村薫, 志賀基之

日本物理学会講演概要集(CD-ROM), 78(2), 2023
Soft X-ray XAS measurements and first principles calculations for sugar molecules in liquid phase

赤沢第輔, 赤沢第輔, 佐々木岳彦, 長坂将成, 志賀基之

分子科学討論会講演プログラム&要旨(Web), 16th, 2022
Quantum vibrational dynamics based on ab initio path integral approach

志賀基之

分子科学討論会講演プログラム&要旨(Web), 16th, 2022
水分子の量子ゆらぎをとらえる-汎用分子シミュレーションコードPIMDを用いた水の高精度計算-

志賀基之

原子力機構の研究開発成果(Web), 2022-2023, 2022
First principles investigations of the elasticity of high-pressure ice phases

土屋旬, 志賀基之, 常行真司

日本地球惑星科学連合大会予稿集(Web), 2022, 2022
Quantum analysis of isotope effects on hydrogen diffusion in palladium using machine-learning potentials

君塚肇, 志賀基之

マルチスケール材料力学シンポジウム講演論文集(CD-ROM), 7th, 2022
XAS measurements of sugar molecules in liquid phase: Interaction between sugar molecules and solvent

赤沢第輔, 赤沢第輔, 佐々木岳彦, 長坂将成, 志賀基之

分子科学討論会講演プログラム&要旨(Web), 15th, 2021
軟X線吸収分光法による糖類分子と液体との相互作用の研究:測定とシミュレーション

赤沢第輔, 赤沢第輔, 佐々木岳彦, 長坂将成, 志賀基之

分子シミュレーション討論会講演要旨集, 35th (CD-ROM), 2021
改良メタダイナミクス法の考案と高温水中多価アルコール脱水反応機構の解明

近藤友美, 近藤友美, CHANG Yong Lik, 佐々木岳彦, 志賀基之

分子シミュレーション討論会講演要旨集, 34th (CD-ROM), 2020
First-principles MD simulations of stabilizing mechanism of oxyluciferin isomers in aqueous solutions

野口良史, 樋山みやび, 志賀基之, 秋山英文, 杉野修

日本物理学会講演概要集(CD-ROM), 75(2), 2020
特集「経路積分法とその応用」にあたって

志賀基之

アンサンブル, 22(1) 7-7, 2020
Diffusion Mechanisms of Hydrogen in Metals Explored via Path-Integral Methods

君塚肇, 尾方成信, 尾方成信, 志賀基之

日本物理学会誌, 75(8) 484-490, 2020
抗TNF製剤で加療中の潰瘍性大腸炎における後期粘膜治癒の重要性

小野寺基之, 志賀永嗣, 正宗淳

Gastroenterological Endoscopy (Web), 61(Supplement1), 2019
乾癬性関節炎,掌蹠膿疱症性関節炎治療中に発症した小腸原発メトトレキサート関連リンパ増殖性疾患の1例

阿部出, 小野寺基之, 泉山泰宏, 市川遼, 岡本大祐, 中野健, 永井博, 松本信, 内藤健夫, 諸井林太郎 …

日本消化管学会雑誌, 3(Supplement), 2019

Books and Other Publications

ハイドロジェノミクス : “水素"を使いこなすためのサイエンス

折茂, 慎一, 福谷, 克之, 藤田, 健一

共立出版, Jan, 2022 (ISBN: 9784320044982)

Professional Memberships

Research Projects

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

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Apr, 2023 - Mar, 2026
Study on hydrogen isotope effects in minerals by first-principles path integral molecular dynamics calculations and high-pressure experiments

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2023 - Mar, 2026
First-principles design of hydrogen energy materials from quantum modeling of electrons and nuclei

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2021 - Mar, 2024
High precision prediction of hydrogen function by advanced simulations

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Japan Society for the Promotion of Science, Jun, 2018 - Mar, 2023

Tsuneyuki Shinji
Studies of clay minerals-water interface by machine learning molecular dynamics simulations and experiments

Grants-in-Aid for Scientific Research, Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2022

Okumura Masahiko
Exploration and application of quantum modeling for next-generation design of hydrogen energy materials

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2018 - Mar, 2021

Kimizuka Hajime
Computational Green Chemistry of Reactions in Water

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C), Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Apr, 2016 - Mar, 2020

Shiga Motoyuki
Development of all-atom condensed-phase reaction dynamics theory with quantum mechanics

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (C), Grant-in-Aid for Scientific Research (C), Japan Society for the Promotion of Science, Apr, 2015 - Mar, 2018

TAKAYANAGI Toshiyuki, SHIGA Motoyuki
Origin

Grants-in-Aid for Scientific Research Grant-in-Aid for Challenging Exploratory Research, Grant-in-Aid for Challenging Exploratory Research, Japan Society for the Promotion of Science, Apr, 2014 - Mar, 2016

Tachikawa Masanori, NAGASSHIMA UMPEI, UDAGAWA TARO, SHIGA MOTOYUKI, KITA YUKIUMI
Exploring the electronic and structural properties of LPSO structures through first-principles-based computational science

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area), Japan Society for the Promotion of Science, Apr, 2011 - Mar, 2016

Kimizuka Hajime, YAMAGUCHI MASATAKE, MATSUNAKA DAISUKE, ITAKURA MITSUHIRO, KABURAKI HIDEO, SHIGA MOTOYUKI, OGATA SHIGENOBU
Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics

Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Japan Society for the Promotion of Science, Apr, 2011 - Mar, 2014

TACHIKAWA Masanori, KITA Yukiumi, SHIGA Motoyuki, NAGASSHIMA Umpei
ab initio quantum statistical calculations of proton and deutron transfer reactions

Grants-in-Aid for Scientific Research Grant-in-Aid for Young Scientists (B), Grant-in-Aid for Young Scientists (B), Japan Society for the Promotion of Science, Apr, 2010 - Mar, 2014

SHIGA Motoyuki
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

科学研究費助成事業特定領域研究, 特定領域研究, 日本学術振興会, 2010 - 2011

立川仁典, 北幸海, 志賀基之, 高柳敏幸
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

科学研究費助成事業特定領域研究, 特定領域研究, 日本学術振興会, 2008 - 2009

立川仁典, 志賀基之
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

科学研究費助成事業特定領域研究, 特定領域研究, 日本学術振興会, 2008 - 2009

立川仁典, 志賀基之
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

科学研究費助成事業特定領域研究, 特定領域研究, 日本学術振興会, 2007 - 2007

立川仁典, 志賀基之

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