Publications
Basis set library
Refereed Papers: current-2006 | 2005-2001 | 2000- |
Review Articles and Books

2010 | 2009 | 2008 | 2007 | 2006

2010
5. On Koopmansf theorem in density functional theory
T. Tsuneda, J.-W. Song, S. Suzuki, and K. Hirao
J. Chem. Phys., 133, 174101 (2010).
4. Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method
Y. Nakatsuka, T. Nakajima, and K. Hirao
J. Chem. Phys., 132, 174108 (2010).
3. Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation
J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao
Org. Lett., 12, 1440-1443 (2010).
2. Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian
Y. Nakatsuka, T. Nakajima, M. Nakata, and K. Hirao
J. Chem. Phys., 132, 054102 (2010).
1. Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method
A. Nakata, T. Tsuneda, and K. Hirao
J. Phys. Chem. A, 114, 8521-8528 (2010).
2009
5. Theoretical Investigations on How to Reproduce d-π Bonds: Transition-Metal Cation-Benzene Complex Calculations
T. Tsuneda, T. Hirosawa, Y. Nakatsuka, and K. Hirao
Bull. Chem. Soc. Jpn, 82, 1367-1371 (2009).
4. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP)
J.-W. Song, M. A. Watson, and K. Hirao
J. Chem. Phys., 131, 144108 (2009).
3. Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations
A. Nakata, T. Tsuneda, and K. Hirao
J. Comput. Chem., 30, 2583 (2009).
2. The effect of silyl and phenyl functional group end caps on the non-linear optical properties of polyynes: A long-range corrected density functional theory study
J.-W. Song, M. A. Watson, H. Sekino, and K. Hirao
Int. J. Quantum Chem., 109, 2012 (2009).
1. An arbitrary order Douglas-Kroll method with polynomial cost
D. Peng and K. Hirao
J. Chem. Phys., 130, 044102 (2009).
2008
13. Structural origin of copper ion containing artificial DNA: A density functional study
T. Matsui, H. Miyachi, T. Sato, Y. Shigeta, and K. Hirao
J. Phys. Chem. B, 112, 16960-16965 (2008).
12. A linear-scaling spectral-element method for computing electrostatic potentials
M. A. Watson and K. Hirao
J. Chem. Phys., 129, 184107 (2008).
11. Core excitation energy calculations with a long-range corrected hybrid exhange-corerlation functional including a short-range Gaussian attenuation (LCgau-BOP)
J.-W. Song, M. A. Watson, A. Nakata, and K. Hirao
J. Chem. Phys., 129, 184113 (2008).
10. An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations
M. Abe, T. Suzuki, Y. Fujii, M. Hada, and K. Hirao
J. Chem. Phys., 129, 164309 (2008).
9. Non-linear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals
J.-W. Song, M. A. Watson, H. Sekino, and K. Hirao
J. Chem. Phys., 129, 024117 (2008).
8. Water cluster anions studied by the long-range corrected density functional theory
K. Yagi, Y. Okano, T. Sato, T. Tsuneda, and K. Hirao
J. Phys. Chem. A, 112, 9845-9853 (2008).
7. Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-
S. Hirata, K. Yagi, S. A. Perera, S. Yamazaki, and K. Hirao
J. Chem. Phys., 128, 214305 (2008).
6. Electron enhanced vibrational spectroscopy: Theoretical approach
H. Yui, T. Nakajima, K. Hirao, and T. Sawada
Anal. Sci., 24, 111-114 (2008).
5. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method
M. A. Watson, Y. Kurashige, T. Nakajima, and K. Hirao
J. Chem. Phys., 128, 054105 (2008).
4. A dual-level state-specific time-dependent density-functional theory
S. Tokura, T. Sato, T. Tsuneda, T. Nakajima and K. Hirao
J. Comput. Chem., 29, 1187-1197 (2008).
3. Vibrational quasi-degenerate perturbation theory: Applications to Fermi resonance in CO2, H2CO, and C6H6
K. Yagi, S. Hirata, and K. Hirao
Phys. Chem. Chem. Phys., 10, 1781 (2008).
2. Dynamic quantum isotope effects on multiple proton-transfer reactions
Y. Shigeta, H. Miyachi, T. Matsui, and K. Hirao
Bull. Chem. Soc. Jpn, 81, 1230-1240 (2008).
1. Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers
A. Furuhama, M. Dupuis, and K. Hirao
Phys. Chem. Chem. Phys., 10, 2033-2042 (2008).
2007
18. An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)
J.-W. Song, M. A. Watson, S. Tokura,T. Sato, and K. Hirao
J. Chem. Phys., 127, 154109 (2007).
17. Efficient configuration selection scheme for vibrational second order perturbation theory
K. Yagi, S. Hirata, and K. Hirao
J. Chem. Phys. 127, 034111 (2007).
16. Quantum dynamics of a peptide-like molecule studied by the vibrational configuration interaction method
H. Fujisaki, K. Yagi, K. Hirao, and J. E.Straub
Chem. Phys. Lett., 443, 6-11 (2007).
15. Long-range corrected density functional study of intermolecular interactions: Balanced description of various types of interactions
T. Sato, T. Tsuneda, and K. Hirao
J. Chem. Phys., 126, 234114 (2007).
14. Theoretical investigation of the excited states of coumarine dyes for dye-sensitized solar cells
Y. Kurashige, T. Nakajima, S. Kurashige, K. Hirao, and Y. Nishikitani
J. Phys. Chem. A, 111, 5544-5548 (2007).
13. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states
T. Shiozaki, K. Hirao, and S. Hirata
J. Chem. Phys.,126, 244106 (2007).
12. Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-W Song, T. Hirosawa, T. Tsuneda, and K. Hirao
J. Chem. Phys., 126, 154105 (2007).
11. Quantal cumulant dynamics II. An efficient time-reversible integrator
Y. Shigeta, H. Miyachi and K. Hirao
Chem. Phys. Lett., 443, 414-419 (2007).
10. The Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals
Y. Kurashige, T. Nakajima, and K. Hirao
J. Chem. Phys., 126, 144106 (2007).
9. Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
S. Tokura, K. Yagi, T. Tsuneda, and K. Hirao
Chem. Phys. Lett., 436, 30-35 (2007).
8. New implementation of molecular double point group symmetry in four-component relativistic Gaussian-type spinors
T. Yanai, R. Harrison, T. Nakajima, Y. Ishikawa, and K. Hirao
Int. J. Quantum Chem., 107, 1382-1389 (2007).
7. Fermi resonance in CO2: An accurate prediction by electronic coupled-cluster and vibrational configuration-interaction methods
V. Rodriguez-Garcia, K. Hirao, S. Hirata, I. Schweigert, T. Taketsugu, M. Tasumi, and K. Yagi
J. Chem. Phys. 126, 124303 (2007).
6. Multiple proton-transfer reactions in DNA base pairs by coordination of Pt complex
T. Matsui, Y. Shigeta, and K. Hirao
J. Phys.Chem. B, 111, 1176-1181 (2007).
5. Long-range-corrected time-dependent density functional study on fluorescence of of 4,4'-dimethyl-aminobenzonitrile
M. Chiba, T. Tsuneda, and K. Hirao
J. Chem. Phys., 126, 034504 (2007).
4. Relativistic coupled-cluster calculation of parity nonconservation in Ba+ by the sum-over-states approach
G. Gopakumar, B. P. Das, R. K. Chaudhuri, D. Mukherjee, and K. Hirao
J. Chem. Phys., 126, 014301 (2007).
3. Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction
H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao
J. Chem. Phys., 126, 014107 (2007).
2. Theoretical study of the energetics of the reaction of triplet dioxygen with hydroquinone, semiquinone, and their protonated forms; relation to the mechanisms of superoxide generation in the respiratory chain
M. Bobrowski, A. Liwo, and K. Hirao
J. Phys. Chem. B, 111, 3543-3549 (2007).
1. Multiresolution potential energy surfaces for vibrational state calculations
K. Yagi, S. Hirata, and K. Hirao
Theor. Chem. Acc. (Fraga Special Issue), 118, 681-691 (2007).
2006
17. Quantum cumulant dynamics
Y. Shigeta, H. Miyachi, and K. Hirao
J. Chem. Phys.,125, 244102 (2006).
16. Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis
H. Miyachi, Y. Shigeta, and K. Hirao
Chem. Phys. Lett., 432, 585-590 (2006).
15. The relativistic complete active space second order perturbation theory (CASPT2) with the four-component Dirac Hamiltonian
M. Abe, T. Nakajima, and K. Hirao
J. Chem. Phys., 125, 234110 (2006).
14. Influence of Pt complex binding on the guanine-cytosine pair: A theoretical study
T. Matsui, Y. Shigeta and K. Hirao
Chem. Phys. Lett., 423, 331-334 (2006).
13. Reactions associated with ionization in water: A direct ab initio dynamics study of ionization in (H2O)17
A. Furuhama, M. Dupuis, and K. Hirao
J. Chem. Phys., 124, 164310 (2006).
12. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules
V. Rodriguez-Garcia, K. Yagi, K. Hirao, S. Iwata, and S. Hirata
J. Chem. Phys., 125, 014109 (2006).
11. An approximate second-order Møller-Plesset perturbation approach for large molecular calculations
T. Nakajima and K. Hirao
Chem. Phys. Lett., 427, 225-229 (2006).
10. A dual-level approach to density functional theory
T. Nakajima and K. Hirao
J. Chem. Phys., 124, 184108 (2006).
9. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory
M. Chiba, T. Tsuneda, and K. Hirao
J. Chem. Phys., 124, 144106 (2006).
8. Theoretical study of valence photoelectron spectra of Re(CO)5X (X=Cl, Br, and I): A spin-orbit DK3-SAC/SAC-CI study
T. Nakajima, S. Hane, and K. Hirao
J. Chem. Phys., 124, 224307 (2006).
7. An efficient state-specific scheme of time-dependent density functional theory
M. Chiba, T. Tsuneda, and K. Hirao
Chem. Phys. Lett., 420, 391-396 (2006).
6. Exact exchange time-dependent density functional theory with frequency-dependent kernel
Y. Shigeta, K. Hirao, and S. Hirata
Phys. Rev. A, 73, 010502(R) (2006).
5. Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane
C. Oyanagi, K. Yagi, T. Taketsugu, and K. Hirao
J. Chem. Phys., 124, 64311 (2006).
4. Long-range corrected time-dependent density functional study on electronic spectra of five-membered ring compounds and free-base porphyrin
S. Tokura, T. Tsuneda, and K. Hirao
J. Theor. Comput. Chem., 5, 925-944 (2006).
3. Random phase approximation in allowed and parity non-crossing electric dipole transition amplitudes and its connection with many body perturbation theory and coupled cluster theory
G. Gopakumar, B. P. Das, R. Chaudhuri, D. Mukherjee, and K. Hirao
J. Theor. Comput. Chem., 5, 945-956 (2006).
2. Active species for Ce(IV)-induced hydrolysis of phosphodiester linkage in cAMP and DNA
J. Sumaoka, K. Fukui, Y. Kojima, M. Shibata, K. Hirao, N. Takeda, and M. Komiyama
Nucleosides, Nucleotides and Nucleic Acids, 25 (4-6), 523-538 (2006).
1. Acetalization of carbonyl compounds: A case study based on global and local electrophilicity descriptors
R. K. Roy, V. Usha, B. K. Patel, and K. Hirao
J. Comput. Chem., 27, 773-780 (2006).

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