| Unveiling a new aspect of simple arylboronic esters: long-lived room-temperature phosphorescence from heavy-atom-free molecules Y Shoji, Y Ikabata, Q Wang, D Nemoto, A Sakamoto, N Tanaka, J Seino, ... Journal of the American Chemical Society 139 (7), 2728-2733, 2017 | 300 | 2017 |
| Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density J Seino, R Kageyama, M Fujinami, Y Ikabata, H Nakai The Journal of Chemical Physics 148 (24), 241705, 2018 | 107 | 2018 |
| Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian J Seino, H Nakai The Journal of chemical physics 136 (24), 2012 | 87 | 2012 |
| Examination of accuracy of electron–electron Coulomb interactions in two-component relativistic methods J Seino, M Hada Chemical Physics Letters 461 (4-6), 327-331, 2008 | 71 | 2008 |
| Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction J Seino, H Nakai The Journal of Chemical Physics 137 (14), 2012 | 55 | 2012 |
| Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential M Fujinami, R Kageyama, J Seino, Y Ikabata, H Nakai Chemical Physics Letters 748, 137358, 2020 | 51 | 2020 |
| Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves J Seino, R Kageyama, M Fujinami, Y Ikabata, H Nakai Chemical Physics Letters 734, 136732, 2019 | 49 | 2019 |
| Magnetic shielding constants calculated by the infinite-order Douglas–Kroll–Hess method with electron-electron relativistic corrections J Seino, M Hada The Journal of chemical physics 132 (17), 2010 | 44 | 2010 |
| Machine-learned electron correlation model based on correlation energy density at complete basis set limit T Nudejima, Y Ikabata, J Seino, T Yoshikawa, H Nakai The Journal of chemical physics 151 (2), 2019 | 43 | 2019 |
| Expectation values in two-component relativistic theories J Seino, W Uesugi, M Hada The Journal of chemical physics 132 (16), 2010 | 35 | 2010 |
| Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules J Seino, H Nakai The Journal of Chemical Physics 139 (3), 2013 | 31 | 2013 |
| Divide-and-conquer linear-scaling quantum chemical computations H Nakai, M Kobayashi, T Yoshikawa, J Seino, Y Ikabata, Y Nishimura The Journal of Physical Chemistry A 127 (3), 589-618, 2023 | 26 | 2023 |
| Quantum chemical reaction prediction method based on machine learning M Fujinami, J Seino, H Nakai Bulletin of the Chemical Society of Japan 93 (5), 685-693, 2020 | 25 | 2020 |
| RAQET: Large‐scale two‐component relativistic quantum chemistry program package M Hayami, J Seino, Y Nakajima, M Nakano, Y Ikabata, T Yoshikawa, ... Journal of Computational Chemistry 39 (27), 2333-2344, 2018 | 23 | 2018 |
| Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation Y Nakajima, J Seino, H Nakai The Journal of Chemical Physics 139 (24), 2013 | 23 | 2013 |
| SAC and SAC− CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens J Seino, Y Honda, M Hada, H Nakatsuji The Journal of Physical Chemistry A 110 (33), 10053-10062, 2006 | 20 | 2006 |
| Machine-learned electron correlation model based on frozen core approximation Y Ikabata, R Fujisawa, J Seino, T Yoshikawa, H Nakai The Journal of Chemical Physics 153 (18), 2020 | 18 | 2020 |
| Applicability of the lowest-order two-electron Breit–Pauli relativistic correction in many-electron heavy and super-heavy elements J Seino, M Hada Chemical physics letters 442 (1-3), 134-139, 2007 | 18 | 2007 |
| Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method T Oyama, Y Ikabata, J Seino, H Nakai Chemical Physics Letters 680, 37-43, 2017 | 17 | 2017 |
| Informatics‐Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit J Seino, H Nakai Journal of Computational Chemistry 37 (25), 2304-2315, 2016 | 17 | 2016 |
Hiromi NakaiProfessor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.Verified email at waseda.jp
