Research field (2)：
Basic physical chemistry
, Bio-, chemical, and soft-matter physics
Research theme for competitive and other funds (16)：
2023 - 2026 Quantum Vibrational Spectra of Hydrogen in Materials by Ab Initio Semiclassical Molecular Dynamics
2023 - 2026 Study on hydrogen isotope effects in minerals by first-principles path integral molecular dynamics calculations and high-pressure experiments
2021 - 2024 First-principles design of hydrogen energy materials from quantum modeling of electrons and nuclei
2018 - 2023 High precision prediction of hydrogen function by advanced simulations
2018 - 2022 Studies of clay minerals-water interface by machine learning molecular dynamics simulations and experiments
2018 - 2021 Exploration and application of quantum modeling for next-generation design of hydrogen energy materials
2016 - 2020 Computational Green Chemistry of Reactions in Water
2015 - 2018 Development of all-atom condensed-phase reaction dynamics theory with quantum mechanics
2014 - 2016 Origin
2011 - 2016 Exploring the electronic and structural properties of LPSO structures through first-principles-based computational science
2011 - 2014 Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics
2010 - 2014 ab initio quantum statistical calculations of proton and deutron transfer reactions
Yuki Nagai, Yutaka Iwasaki, Koichi Kitahara, Yoshiki Takagiwa, Kaoru Kimura, Motoyuki Shiga. High-Temperature Atomic Diffusion and Specific Heat in Quasicrystals. Physical Review Letters. 2024. 132. 19
Motoyuki Shiga, Bo Thomsen, Hajime Kimizuka. Inelastic neutron scattering of hydrogen in palladium studied by semiclassical dynamics. Physical Review B. 2024. 109. 5
Hyukjoon Kwon, Motoyuki Shiga, Hajime Kimizuka, Takuji Oda. Accurate description of hydrogen diffusivity in bcc metals using machine-learning moment tensor potentials and path-integral methods. Acta Materialia. 2023. 247
Motoyuki Shiga. Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics. Journal of Computational Chemistry. 2022. 43. 27. 1864-1879
Hajime Kimizuka, Bo Thomsen, Motoyuki Shiga. Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium. Journal of Physics: Energy. 2022. 4. 3
小林高雄, 中村振一郎, 志賀基之. 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?. 日本化学会春季年会講演予稿集(Web). 2023. 103rd
中田悠人, 中田悠人, 志賀基之, 佐々木岳彦. Theoretical Study of Metal-Supported Catalyst Conversion of Cellulose to Sugar Alcohols. 分子科学討論会講演プログラム&要旨(Web). 2023. 17th
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, et al. A μSR Study of Excess Proton in Crystalline and Amorphous Ice. 日本物理学会講演概要集(CD-ROM). 2023. 78. 2
志賀基之. Computation of Vibration Spectra by Path Integral-Based Semiclassical Dynamics. 分子科学討論会講演プログラム&要旨(Web). 2023. 17th
小林高雄, 中村振一郎, 志賀基之. Why is ring-opening harder than ring-closure and their quantum yield sum below unity in many 6π-electrocyclic photoreactions?. 分子科学討論会講演プログラム&要旨(Web). 2023. 17th
