羽飼雅也 (Masaya Hagai) - マイポータル

基本情報

PyGraSO: Analytical Nuclear Derivatives of Spin-Orbit Coupling for Intersystem Crossing Dynamics Simulations

Masaya Hagai, Kazuhiro J. Fujimoto, Takeshi Yanai

Journal of Chemical Theory and Computation 2025年9月
In Silico Screening and Experimental Verification of Near‐Infrared‐Emissive Two‐Boron‐Doped Polycyclic Aromatic Hydrocarbons

Izumi Hattori, Masaya Hagai, Masato Ito, Mika Sakai, Hiroki Narita, Kazuhiro J. Fujimoto, Takeshi Yanai, Shigehiro Yamaguchi

Angewandte Chemie International Edition 2024年4月22日
Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materials

Masaya Hagai, Naoto Inai, Takuma Yasuda, Kazuhiro J. Fujimoto, Takeshi Yanai

Science Advances 2024年2月2日
Artificial neural network encoding of molecular wavefunctions for quantum computing

Masaya Hagai, Mahito Sugiyama, Koji Tsuda, Takeshi Yanai

Digital Discovery 2023年
5-Thiaporphyrinium cation: effect of sulphur incorporation on excited state dynamics

Asahi Takiguchi, Naoto Inai, Seongsoo Kang, Masaya Hagai, Seokwon Lee, Takeshi Yanai, Dongho Kim, Hiroshi Shinokubo

Chemical Communications 2022年
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

Quan Manh Phung, Masaya Hagai, Xiao-Gen Xiong, Takeshi Yanai

Physical Chemistry Chemical Physics 22(46) 27037-27052 2020年

新規有機EL発光分子の創出に向けた理論先導型分子探索システムの開発

日本学術振興会科学研究費助成事業特別研究員奨励費 2024年4月 - 2027年3月

羽飼雅也