Sledovat
Kimihiko Hirao
Kimihiko Hirao
Kyoto University
E-mailová adresa ověřena na: kyoto-u.ac.jp
Název
Citace
Citace
Rok
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
25942001
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
21202004
Multireference Møller—Plesset method
K Hirao
Chemical physics letters 190 (3-4), 374-380, 1992
8241992
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
7561978
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
6712020
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
5782007
On Koopmans’ theorem in density functional theory
T Tsuneda, JW Song, S Suzuki, K Hirao
The Journal of chemical physics 133 (17), 2010
5402010
Theory and applications of computational chemistry: the first forty years
C Dykstra, G Frenking, K Kim, G Scuseria
Elsevier, 2011
5392011
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems
K Hirao
Chemical physics letters 196 (5), 397-403, 1992
4111992
On non-negativity of Fukui function indices
RK Roy, S Pal, K Hirao
The Journal of chemical physics 110 (17), 8236-8245, 1999
3691999
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
3351993
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
3261999
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
3242007
The higher-order Douglas–Kroll transformation
T Nakajima, K Hirao
The Journal of Chemical Physics 113 (18), 7786-7789, 2000
3232000
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
3212005
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
3162002
The Douglas–Kroll–Hess Approach
T Nakajima, K Hirao
Chemical reviews 112 (1), 385-402, 2012
2762012
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
2591982
Multireference Møller–Plesset perturbation treatment of potential energy curve of N2
K Hirao
International Journal of Quantum Chemistry 44 (S26), 517-526, 1992
2571992
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
2532000
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Články 1–20