| Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals Y Ikabata, Q Wang, T Yoshikawa, A Ueda, T Murata, K Kariyazono, ... npj Quantum Materials, https://www.nature.com/articles/s41535-0, 2017 | 52 | 2017 |
| Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application M Kobayashi, T Yoshikawa, H Nakai Chemical Physics Letters 500 (1-3), 172-177, 2010 | 49 | 2010 |
| Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein T Yoshikawa, M Kobayashi, A Fujii, H Nakai The Journal of Physical Chemistry B 117 (18), 5565-5573, 2013 | 41 | 2013 |
| 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 | 36 | 2019 |
| Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level H Nakai, T Yoshikawa The Journal of Chemical Physics 146, 124123, 2017 | 28 | 2017 |
| Large-scale molecular dynamics simulation for ground and excited states based on divide-and-conquer long-range corrected density-functional tight-binding method N Komoto, T Yoshikawa, Y Nishimura, H Nakai Journal of chemical theory and computation 16 (4), 2369-2378, 2020 | 27 | 2020 |
| Linear‐scaling self‐consistent field calculations based on divide‐and‐conquer method using resolution‐of‐identity approximation on graphical processing units T Yoshikawa, H Nakai Journal of Computational Chemistry 36 (3), 164-170, 2015 | 27 | 2015 |
| Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application T Yoshikawa, M Kobayashi, H Nakai Theoretical Chemistry Accounts 130, 411-417, 2011 | 27 | 2011 |
| GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding T Yoshikawa, N Komoto, Y Nishimura, H Nakai Journal of Computational Chemistry, 2019 | 26 | 2019 |
| Development of large-scale excited-state calculations based on the divide-and-conquer time-dependent density functional tight-binding method N Komoto, T Yoshikawa, J Ono, Y Nishimura, H Nakai Journal of Chemical Theory and Computation 15 (3), 1719-1727, 2019 | 23 | 2019 |
| Divide‐and‐conquer‐based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection T Yoshikawa, M Kobayashi, H Nakai International Journal of Quantum Chemistry 113 (3), 218-223, 2013 | 22 | 2013 |
| Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals Daeheum Cho, Kyoung Chul Ko, Yasuhiro Ikabata, Kazufumi Wakayama, Takeshi ... The Journal of Chemical Physics 142 (2), 024318, 2015 | 21 | 2015 |
| 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, 2018 | 20 | 2018 |
| 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 | 18 | 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 | 15 | 2020 |
| Theoretical study of extremely long yet stable carbon–carbon bonds: effect of attractive C··· H interactions and small radical stabilization of diamondoids D Cho, Y Ikabata, T Yoshikawa, JY Lee, H Nakai Bulletin of the Chemical Society of Japan 88 (12), 1636-1641, 2015 | 15 | 2015 |
| Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications M Inamori, T Yoshikawa, Y Ikabata, Y Nishimura, H Nakai Journal of computational chemistry 41 (16), 1538-1548, 2020 | 14 | 2020 |
| Computerized implementation of higher‐order electron‐correlation methods and their linear‐scaling divide‐and‐conquer extensions M Nakano, T Yoshikawa, S Hirata, J Seino, H Nakai Journal of computational chemistry 38 (29), 2520-2527, 2017 | 14 | 2017 |
| 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 | 13 | 2023 |
| 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 | 13 | 2020 |
Hiromi NakaiProfessor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.在 waseda.jp 的电子邮件经过验证
