| Charge carrier trapping at surface defects of perovskite solar cell absorbers: a first-principles study H Uratani, K Yamashita The Journal of Physical Chemistry Letters 8 (4), 742-746, 2017 | 291 | 2017 |
| Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters H Uratani, S Kubo, K Shizu, F Suzuki, T Fukushima, H Kaji Scientific reports 6 (1), 39128, 2016 | 32 | 2016 |
| Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite H Uratani, CP Chou, H Nakai Physical Chemistry Chemical Physics 22 (1), 97-106, 2020 | 25 | 2020 |
| Simulating the Coupled Structural–Electronic Dynamics of Photoexcited Lead Iodide Perovskites H Uratani, H Nakai The Journal of Physical Chemistry Letters 11 (11), 4448-4455, 2020 | 24 | 2020 |
| Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations H Uratani, H Nakai The Journal of Chemical Physics 152 (22), 2020 | 20 | 2020 |
| Trajectory surface hopping approach to condensed-phase nonradiative relaxation dynamics using divide-and-conquer spin-flip time-dependent density-functional tight binding H Uratani, T Yoshikawa, H Nakai Journal of chemical theory and computation 17 (3), 1290-1300, 2021 | 19 | 2021 |
| Fast nonadiabatic molecular dynamics via spin-flip time-dependent density-functional tight-binding approach: Application to nonradiative relaxation of tetraphenylethylene with … H Uratani, T Morioka, T Yoshikawa, H Nakai Journal of chemical theory and computation 16 (12), 7299-7313, 2020 | 16 | 2020 |
| Inorganic lattice fluctuation induces charge separation in lead iodide perovskites: theoretical insights H Uratani, K Yamashita The Journal of Physical Chemistry C 121 (48), 26648-26654, 2017 | 14 | 2017 |
| Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian H Uratani, H Nakai Journal of chemical theory and computation 17 (12), 7384-7396, 2021 | 11 | 2021 |
| Nanoscale and real-time nuclear–electronic dynamics simulation study of charge transfer at the donor–acceptor interface in organic photovoltaics H Uratani, H Nakai The Journal of Physical Chemistry Letters 14 (9), 2292-2300, 2023 | 4 | 2023 |
| Born–Oppenheimer molecular dynamics study on collective protein dynamics invoked by ultrafast photoisomerization of retinal chromophore in bacteriorhodopsin H Nakai, H Uratani, T Morioka, J Ono Chemical Physics Letters 830, 140818, 2023 | 1 | 2023 |
| Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir (III) complex in a hydrogen-bonded organic cage: A theoretical study H Uratani, S Horiuchi The Journal of Chemical Physics 161 (20), 2024 | | 2024 |
| Molecular models of PM6 for non-fullerene acceptor organic solar cells: How DAD and ADA structures impact charge separation and charge recombination P Pananusorn, H Sotome, H Uratani, F Ishiwari, K Phomphrai, A Saeki The Journal of Chemical Physics 161 (18), 2024 | | 2024 |
| Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method S Ohno, H Uratani, H Nakai The Journal of Physical Chemistry A 128 (29), 5999-6009, 2024 | | 2024 |
| Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study T Hanada, H Uratani, H Nakai The Journal of Chemical Physics 159 (5), 2023 | | 2023 |
Hiromi NakaiProfessor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.Verified email at waseda.jp
