Hiromi Nakai, Hiroki Uratani, Toshiki Morioka, Junichi Ono. Born-Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin. Chemical Physics Letters. 2023. 140818-140818
Tatsuki Hanada, Hiroki Uratani, Hiromi Nakai. Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear-electronic dynamics simulation study. The Journal of Chemical Physics. 2023. 159. 5. 054101
Hiroki Uratani, Hiromi Nakai. Nanoscale and Real-Time Nuclear-Electronic Dynamics Simulation Study of Charge Transfer at the Donor-Acceptor Interface in Organic Photovoltaics. The Journal of Physical Chemistry Letters. 2023. 14. 2292-2300
Hiroki Uratani, Hiromi Nakai. Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian. Journal of Chemical Theory and Computation. 2021. 17. 12. 7384-7396
Hiroki Uratani, Takeshi Yoshikawa, Hiromi Nakai. Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding. Journal of Chemical Theory and Computation. 2021. 17. 3. 1290-1300