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
1402017
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
462018
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
312011
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), 1-7, 2017
302017
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
232007
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), 024104, 2019
182019
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), 024318, 2015
172015
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), 124106, 2012
162012
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
152012
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
142013
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
132019
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
122018
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
112019
Assessment of local response dispersion method for open-shell systems
Y Ikabata, H Nakai
Chemical Physics Letters 556, 386-392, 2013
102013
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
92017
Local response dispersion method: A density‐dependent dispersion correction for density functional theory
Y Ikabata, H Nakai
International Journal of Quantum Chemistry 115 (5), 309-324, 2015
92015
Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study
H Nakai, M Inamori, Y Ikabata, Q Wang
The Journal of Physical Chemistry A 122 (45), 8905-8910, 2018
82018
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
72020
The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies
Y Tsukamoto, Y Ikabata, J Romero, A Reyes, H Nakai
Physical Chemistry Chemical Physics 18 (39), 27422-27431, 2016
72016
Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C center dot center dot center dot H Interactions and Small Radical Stabilization of …
D Cho, Y Ikabata, T Yoshikawa, JY Lee, H Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 88 (12), 1636-1641, 2015
72015
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20