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Yasuhiro Ikabata
Yasuhiro Ikabata
tut.jp üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
2592017
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
852018
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
492017
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
392020
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
372019
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
332019
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
332011
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
262007
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
242012
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
212015
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
192018
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
192012
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
182021
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
172019
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
162022
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
162017
Self‐consistent field treatment and analytical energy gradient of local response dispersion method
Y Ikabata, T Sato, H Nakai
International Journal of Quantum Chemistry 113 (3), 257-262, 2013
162013
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
142021
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
132015
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
122021
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