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1

Long-range correction for density functional theory

Tsuneda, Takao, Hirao, Kimihiko

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2014

Langue:

english

Fichier:

PDF, 1.00 MB

english, 2014

2

The Douglas–Kroll–Hess Approach

Nakajima, Takahito, Hirao, Kimihiko

Journal:

Chemical Reviews

Année:

2012

Langue:

english

Fichier:

PDF, 1.71 MB

english, 2012

3

Quantal cumulant dynamics: General theory

Shigeta, Yasuteru, Miyachi, Hideaki, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 564 KB

english, 2006

4

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates

El-Nahas, Ahmed M., Simmie, John M., Mangood, Ahmed H., Hirao, Kimihiko, Song, Jong-Won, Watson, Mark A., Taketsugu, Tetsuya, Koga, Nobuaki

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 277 KB

english, 2015

5

A theoretical study of catalytic hydration reactions of ethylene

Yoshinao Nakagawa, Nobuo Tajima, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 233 KB

english, 2000

6

A long-range correction scheme for generalized-gradient-approximation exchange functionals

Iikura, Hisayoshi, Tsuneda, Takao, Yanai, Takeshi, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 352 KB

english, 2001

7

Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge

Kinkar Roy, Ram, Hirao, Kimihiko, Krishnamurty, Sailaja, Pal, Sourav

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 301 KB

english, 2001

8

Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

Kar, Rahul, Song, Jong-Won, Hirao, Kimihiko

Journal:

Journal of Computational Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 695 KB

english, 2013

9

Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method

Nakatsuka, Yutaka, Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 932 KB

english, 2010

10

Self-interaction corrections in density functional theory

Tsuneda, Takao, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2014

11

Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model

Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 297 KB

english, 2002

12

Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian

Nakatsuka, Yutaka, Nakajima, Takahito, Nakata, Maho, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 651 KB

english, 2010

13

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC- ω PBE(2Gau)]

Song, Jong-Won, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.07 MB

english, 2015

14

Charge-Transfer Excitation Energies Expressed as Orbital Energies of KohnâSham Density Functional Theory with Long-Range Corrected Functionals

Hirao, Kimihiko, Chan, Bun, Song, Jong-Won, Bae, Han-Seok

Journal:

Journal of Physical Chemistry A

Année:

2020

Fichier:

PDF, 763 KB

2020

15

Theoretical study of the π→π* excited states of linear polyenes: The energy gap between 11Bu+ and 21Ag− states and their character

Kenichi Nakayama, Haruyuki Nakano, Kimihiko Hirao

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 267 KB

english, 1998

16

Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory

Toshihisa Suzumura, Takahito Nakajima, Kimihiko Hirao

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 469 KB

english, 1999

17

New algorithm for electron repulsion integrals oriented to the general contraction scheme

Takeshi Yanai, Kazuhiro Ishida, Haruyuki Nakano, Kimihiko Hirao

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 204 KB

english, 2000

18

ChemInform Abstract: A Theoretical Study on the Catalysis of Cu-Exchanged Zeolite for the Decomposition of Nitric Oxide.

Nobuo Tajima, Masaki Hashimoto, Fuminori Toyama, Ahmed Mahmoud El-Nahas, Kimihiko Hirao

Journal:

Année:

1999

Fichier:

PDF, 28 KB

1999

19

Adsorption of Small Molecules in Zeolites: A Local Hard—Soft Acid—Base Approach.

Ramesh Ch. Deka, D. Ajitha, Kimihiko Hirao

Journal:

Année:

2003

Fichier:

PDF, 67 KB

2003

20

First-Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine-Cytosine Base Pair

Kiyoshi Yagi, Hideyuki Karasawa, So Hirata, Kimihiko Hirao

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 194 KB

english, 2009

21

Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions

Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 158 KB

english, 2002

22

Relativistic electronic structure theory

Takahito Nakajima, Takeshi Yanai, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 148 KB

english, 2002

23

Intruder state avoidance multireference Møller–Plesset perturbation theory

Henryk A. Witek, Yoong-Kee Choe, James P. Finley, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 134 KB

english, 2002

24

Regional self-interaction correction of density functional theory

Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 141 KB

english, 2003

25

Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems

Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 149 KB

english, 2003

26

Investigation of the use of density functionals in second- and third-row transition metal dimer calculations

Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 265 KB

english, 2001

27

Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors

Ram Kinkar Roy, V. Usha, Bhisma K. Patel, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 113 KB

english, 2006

28

A dual-level state-specific time-dependent density-functional theory

Seiken Tokura, Takeshi Sato, Takao Tsuneda, Takahito Nakajima, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 152 KB

english, 2008

29

Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

Ayako Nakata, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 177 KB

english, 2009

30

A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)

Jong-Won Song, Daoling Peng, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 428 KB

english, 2011

31

Substituent effects on chloronium-ion intermediates

Shinichi Yamabe, Toshinori Tsuji, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

1988

Langue:

english

Fichier:

PDF, 445 KB

english, 1988

32

SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O

Hiroshi Nakatsuji, Kimihiko Hirao, Yoshihiro Mizukami

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 275 KB

english, 1991

33

Molecular application of the generalized symmetry adapted cluster theory

Shigeyoshi Yamamoto, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 428 KB

english, 1993

34

A quantitative analysis of the through-space and the through-bond interactions between lone-pairs in azines: pyridazine, pyrimidine and pyrazine

Masaru Ohsaku, Hiromu Murata, Akira Imamura, Kimihiko Hirao

Journal:

Année:

1979

Fichier:

PDF, 292 KB

1979

35

An analysis of the through bond interaction using the localised molecular orbitals—III : Long range effect of lone pair orbital to the optical rotatory strength of the carbonyl n-π* transition in 3-ketopiperidines

Akira Imamura, Kimihiko Hirao

Journal:

Année:

1979

Langue:

english

Fichier:

PDF, 692 KB

english, 1979

36

An analysis of the through-bond interaction using the localized molecular orbitals—II : Long-range proton hyperfine coupling in bridgehead alkyl radicals: bicyclo[1.1.1]pent-1-yl, bicyclo[2.1.1]hex-1-yl and bicyclo[2.2.1]hept-1-yl radicals

Masaru Ohsaku, Akira Imamura, Kimihiko Hirao, Takashi Kawamura

Journal:

Année:

1979

Langue:

english

Fichier:

PDF, 464 KB

english, 1979

37

An analysis of the through-bond interaction using the localized molecular orbitals—IV: Long-range proton hyperfine coupling in exo- and endo-hydrogens in bicyclo[2.1.1]hex-5-yl radical

Masaru Ohsaku, Hiromu Murata, Akira Imamura, Kimihiko Hirao

Journal:

Année:

1980

Langue:

english

Fichier:

PDF, 510 KB

english, 1980

38

The energy optimized configurations of Be18 and Be20 clusters and the effect of He atom in these clusters

Hiroshi Kato, Kimihiko Hirao, Hiroyuki Teramae

Journal:

Chemical Physics

Année:

1984

Langue:

english

Fichier:

PDF, 543 KB

english, 1984

39

Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study

Minori Abe, Sayaka Mori, Takahito Nakajima, Kimihiko Hirao

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 316 KB

english, 2005

40

A four-index transformation in Dirac's four-component relativistic theory

Minori Abe, Takeshi Yanai, Takahito Nakajima, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 183 KB

english, 2004

41

Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites

Ramesh Ch. Deka, Ram Kinkar Roy, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 223 KB

english, 2004

42

Direct ab initio molecular dynamics study of

Yasuyuki Ishikawa, Hulusi Yilmaz, Takeshi Yanai, Takahito Nakajima, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 383 KB

english, 2004

43

Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde

Kiyoshi Yagi, Gennady V. Mil’nikov, Tetsuya Taketsugu, Kimihiko Hirao, Hiroki Nakamura

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 308 KB

english, 2004

44

The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method

Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 353 KB

english, 2004

45

Adaptive density partitioning technique in the auxiliary plane wave method

Yuki Kurashige, Takahito Nakajima, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 116 KB

english, 2006

46

An efficient state-specific scheme of time-dependent density functional theory

Mahito Chiba, Takao Tsuneda, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 144 KB

english, 2006

47

Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study

Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 136 KB

english, 2006

48

An approximate second-order Møller–Plesset perturbation approach for large molecular calculations

Takahito Nakajima, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 125 KB

english, 2006

49

Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis

Hideaki Miyachi, Yasuteru Shigeta, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 257 KB

english, 2006

50

Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory

Seiken Tokura, Kiyoshi Yagi, Takao Tsuneda, Kimihiko Hirao

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 134 KB

english, 2007