دنبال کردن
Kimihiko Hirao
Kimihiko Hirao
Kyoto University
ایمیل تأیید شده در kyoto-u.ac.jp
عنوان
نقل شده توسط
نقل شده توسط
سال
A long-range correction scheme for generalized-gradient-approximation exchange functionals‏
H Iikura, T Tsuneda, T Yanai, K Hirao‏
The Journal of Chemical Physics 115 (8), 3540-3544, 2001‏
25552001
A long-range-corrected time-dependent density functional theory‏
Y Tawada, T Tsuneda, S Yanagisawa, T Yanai, K Hirao‏
The Journal of chemical physics 120 (18), 8425-8433, 2004‏
20992004
Multireference Møller—Plesset method‏
K Hirao‏
Chemical physics letters 190 (3-4), 374-380, 1992‏
8271992
Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory‏
H Nakatsuji, K Hirao‏
The Journal of Chemical Physics 68 (5), 2053-2065, 1978‏
7341978
NWChem: Past, present, and future‏
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...‏
The Journal of chemical physics 152 (18), 2020‏
6252020
NWChem, A computational chemistry package for parallel computers, version 5.1‏
EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...‏
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007‏
5732007
Theory and applications of computational chemistry: the first forty years‏
C Dykstra, G Frenking, K Kim, G Scuseria‏
Elsevier, 2011‏
5302011
On Koopmans’ theorem in density functional theory‏
T Tsuneda, JW Song, S Suzuki, K Hirao‏
The Journal of chemical physics 133 (17), 2010‏
5202010
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems‏
K Hirao‏
Chemical physics letters 196 (5), 397-403, 1992‏
4151992
On non-negativity of Fukui function indices‏
RK Roy, S Pal, K Hirao‏
The Journal of chemical physics 110 (17), 8236-8245, 1999‏
3671999
State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O‏
K Hirao‏
Chemical physics letters 201 (1-4), 59-66, 1993‏
3381993
A new one-parameter progressive Colle–Salvetti-type correlation functional‏
T Tsuneda, T Suzumura, K Hirao‏
The Journal of chemical physics 110 (22), 10664-10678, 1999‏
3361999
The higher-order Douglas–Kroll transformation‏
T Nakajima, K Hirao‏
The Journal of Chemical Physics 113 (18), 7786-7789, 2000‏
3222000
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter‏
JW Song, T Hirosawa, T Tsuneda, K Hirao‏
The Journal of chemical physics 126 (15), 2007‏
3202007
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method‏
M Kamiya, H Sekino, T Tsuneda, K Hirao‏
The Journal of chemical physics 122 (23), 2005‏
3192005
A density functional study of van der Waals interactions‏
M Kamiya, T Tsuneda, K Hirao‏
The Journal of chemical physics 117 (13), 6010-6015, 2002‏
3152002
The Douglas–Kroll–Hess Approach‏
T Nakajima, K Hirao‏
Chemical reviews 112 (1), 385-402, 2012‏
2702012
Multireference Møller–Plesset perturbation treatment of potential energy curve of N2‏
K Hirao‏
International Journal of Quantum Chemistry 44 (S26), 517-526, 1992‏
2611992
An investigation of density functionals: The first-row transition metal dimer calculations‏
S Yanagisawa, T Tsuneda, K Hirao‏
The Journal of Chemical Physics 112 (2), 545-553, 2000‏
2552000
A generalization of the Davidson's method to large nonsymmetric eigenvalue problems‏
K Hirao, H Nakatsuji‏
Journal of Computational Physics 45 (2), 246-254, 1982‏
2531982
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20