Kimihiko Hirao

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Takao TsunedaKobe UniversityVerified email at phoenix.kobe-u.ac.jp
Takahito NakajimaRIKENVerified email at riken.go.jp
Haruyuki NakanoProfessor of Chemistry, Kyushu UniversityVerified email at chem.kyushu-univ.jp
Jong-Won SongAssociate Proffessor, Daegu university, Republic of KoreaVerified email at daegu.ac.kr
Tetsuya Taketsugu北海道大学Verified email at sci.hokudai.ac.jp
Kiyoshi YagiUniversity of TsukubaVerified email at chem.tsukuba.ac.jp
Yasuteru ShigetaProfessor of Theoretical Biophysics and Chemistry, University of TsukubaVerified email at ccs.tsukuba.ac.jp
Takeshi SatoThe University of TokyoVerified email at g.ecc.u-tokyo.ac.jp
So HirataMarvin T. Schmidt Professor, University of Illinois at Urbana-ChampaignVerified email at illinois.edu
Yanagisawa, SusumuDepartment of Physics and Earth Sciences, Faculty of Science, University of the RyukyusVerified email at sci.u-ryukyu.ac.jp
Bun ChanNagasaki UniversityVerified email at nagasaki-u.ac.jp
Ram K RoyProfessor, Department of Chemistry, BITS-PILANI, PILANI, Rajasthan, IndiaVerified email at pilani.bits-pilani.ac.in
Yoong-Kee ChoeNational Institute of Advanced Industrial Science and TechnologyVerified email at aist.go.jp
Mark A WatsonSchrodinger IncVerified email at schrodinger.com
Ahmed El-Nahas, Prof. Physical Chem...Chemistry Department, Faculty of Science, Menoufia University,Verified email at science.menofia.edu.eg
Toru MatsuiUniversity of Tsukuba, Department of Chemistry, Graduate School of Pure and Applied SciencesVerified email at chem.tsukuba.ac.jp
Yuki KurashigeKyoto UniversityVerified email at kuchem.kyoto-u.ac.jp
Roland LindhProfessor in Theoretical Chemistry, Uppsala University, SwedenVerified email at kemi.uu.se
Young-Kyu HanProfessor of Energy and Materials Engineering, Dongguk UniversityVerified email at dongguk.edu
Djamaladdin MusaevDirector, Emerson Center, Emory UniversityVerified email at emory.edu

Kimihiko Hirao

Other namesk hirao

Kyoto University

Verified email at kyoto-u.ac.jp

Theoretical Chemistry Computational Chemistry


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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	2561	2001
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	2106	2004
Multireference Møller—Plesset method K Hirao Chemical physics letters 190 (3-4), 374-380, 1992	827	1992
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	735	1978
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	630	2020
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	573	2007
Theory and applications of computational chemistry: the first forty years C Dykstra, G Frenking, K Kim, G Scuseria Elsevier, 2011	530	2011
On Koopmans’ theorem in density functional theory T Tsuneda, JW Song, S Suzuki, K Hirao The Journal of chemical physics 133 (17), 2010	520	2010
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems K Hirao Chemical physics letters 196 (5), 397-403, 1992	415	1992
On non-negativity of Fukui function indices RK Roy, S Pal, K Hirao The Journal of chemical physics 110 (17), 8236-8245, 1999	368	1999
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	338	1993
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	336	1999
The higher-order Douglas–Kroll transformation T Nakajima, K Hirao The Journal of Chemical Physics 113 (18), 7786-7789, 2000	322	2000
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	320	2007
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	319	2005
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	315	2002
The Douglas–Kroll–Hess Approach T Nakajima, K Hirao Chemical reviews 112 (1), 385-402, 2012	271	2012
Multireference Møller–Plesset perturbation treatment of potential energy curve of N2 K Hirao International Journal of Quantum Chemistry 44 (S26), 517-526, 1992	261	1992
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	255	2000
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	253	1982

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