| 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 | 283 | 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), 2018 | 94 | 2018 |
| 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 2 (1), 27, 2017 | 53 | 2017 |
| 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 | 44 | 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 | 42 | 2019 |
| 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 |
| Interpretation of intermolecular geometric isotope effect in hydrogen bonds: Nuclear orbital plus molecular orbital study Y Ikabata, Y Imamura, H Nakai The Journal of Physical Chemistry A 115 (8), 1433-1439, 2011 | 33 | 2011 |
| Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory Y Ikabata, H Nakai The Journal of Chemical Physics 137 (12), 2012 | 27 | 2012 |
| Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory H Nakai, Y Ikabata, Y Tsukamoto, Y Imamura, K Miyamoto, M Hoshino Molecular Physics 105 (19-22), 2649-2657, 2007 | 27 | 2007 |
| An Air‐ and Water‐Stable B4N4‐Heteropentalene Serving as a Host Material for a Phosphorescent OLED J Kashida, Y Shoji, Y Ikabata, H Taka, H Sakai, T Hasobe, H Nakai, ... Angewandte Chemie International Edition 60 (44), 23812-23818, 2021 | 26 | 2021 |
| Direct Near Infrared Light–Activatable Phthalocyanine Catalysts Y Katsurayama, Y Ikabata, H Maeda, M Segi, H Nakai, T Furuyama Chemistry–A European Journal 28 (2), e202103223, 2022 | 23 | 2022 |
| Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals D Cho, KC Ko, Y Ikabata, K Wakayama, T Yoshikawa, H Nakai, JY Lee The Journal of Chemical Physics 142 (2), 2015 | 22 | 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 39 (27), 2333-2344, 2018 | 21 | 2018 |
| Efficient semi-numerical implementation of relativistic exact exchange within the infinite-order two-component method using a modified chain-of-spheres method TM Maier, Y Ikabata, H Nakai Journal of chemical theory and computation 15 (9), 4745-4763, 2019 | 20 | 2019 |
| An Element‐Substituted Cyclobutadiene Exhibiting High‐Energy Blue Phosphorescence Y Shoji, Y Ikabata, I Ryzhii, R Ayub, O El Bakouri, T Sato, Q Wang, T Miura, ... Angewandte Chemie 133 (40), 21988-21994, 2021 | 19 | 2021 |
| Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation H Nishizawa, Y Imamura, Y Ikabata, H Nakai Chemical Physics Letters 533, 100-105, 2012 | 19 | 2012 |
| Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density TM Maier, Y Ikabata, H Nakai The Journal of Chemical Physics 154 (21), 2021 | 18 | 2021 |
| 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 | 17 | 2023 |
| 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 | 16 | 2020 |
| 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 | 16 | 2017 |
Hiromi NakaiProfessor, Dept. of Chemistry & Biochemistry, School of Advanced Science & Engineering, Waseda Univ.Verified email at waseda.jp
