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Journal of Chemical Theory and Computation|November 5, 2025
PyGraSO: Analytical Nuclear Derivatives of Spin-Orbit Coupling for Intersystem Crossing Dynamics SimulationsMasaya Hagai, Kazuhiro J Fujimoto, Takeshi YanaiPhysical Chemistry Chemical Physics : PCCP|November 20, 2020
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis setsQuan Manh Phung, Masaya Hagai, Xiao-Gen Xiong, et al.Science Advances|January 31, 2024
Extended theoretical modeling of reverse intersystem crossing for thermally activated delayed fluorescence materialsMasaya Hagai, Naoto Inai, Takuma Yasuda, et al.Chemical Communications (Cambridge, England)|April 19, 2022
5-Thiaporphyrinium cation: effect of sulphur incorporation on excited state dynamicsAsahi Takiguchi, Naoto Inai, Seongsoo Kang, et al.Angewandte Chemie (International Ed. in English)|March 31, 2024
In Silico Screening and Experimental Verification of Near-Infrared-Emissive Two-Boron-Doped Polycyclic Aromatic HydrocarbonsIzumi Hattori, Masaya Hagai, Masato Ito, et al.Pageof 1