Publications

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

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2000 | 1999 | 1998 | 1997 | 1996 | 1995

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2000

28.	Density functional studies of UO22+ and AnF6 (An = U, Np, and Pu) using scalar-relativistic effective core potentials Y.-K. Han and K. Hirao J. Chem. Phys., 113, 7345-7350 (2000).
27.	Multidimensional tunneling dynamics on HSiOH cis-trans isomerization using ab initio potential energy surface T. Taketsugu, N. Watanabe, and K. Hirao Progress of Theoretical Physics, 138, 135-136 (2000).
26.	Numerical illustration of third-order Douglas-Kroll method: Atomic and molecular properties of superheavy element 112 T. Nakajima and K. Hirao Chem. Phys. Lett., 329, 511-516 (2000).
25.	Structure and Stability of Na6Pb Clusters Y.-K. Han and K. Hirao J. Chem. Phys., 113, 6613-6617 (2000).
24.	Two component coupled-cluster calculations for the hydride of element 111: On the performance of RECPs Y.-K. Han and K. Hirao Chem. Phys. Lett., 328, 453-458 (2000).
23.	The higher-order Douglas-Kroll transformation T. Nakajima and K. Hirao J. Chem. Phys., 113, 7786-7789 (2000).
22.	On the performance of diagrammatic complete active space perturbation theory Y.-K. Choe, J. P. Finley, H. Nakano, and K. Hirao J. Chem. Phys., 113, 7773-7778 (2000).
21.	Basicity of framework oxygen atoms of alkali and alkari-earth-exchanged zeolite:A hard-soft acid-base approach R. Ch. Deka, R. K. Roy, and K. Hirao Chem. Phys. Lett, 332, 576-582 (2000).
20.	A theoretical study of catalytic hydration reactions of ethylene Y. Nakagawa, N. Tajima, and K. Hirao J. Comput. Chem., 21, 1292-1304 (2000).
19.	Parameter-free exchange functional T. Tsuneda and K. Hirao Phys. Rev. B, 62, 15527-15531 (2000).
18.	On the transferability of relativistic pseudopotentials in density functional calculations: AuH, AuCl, and Au2 Y.-K. Han and K. Hirao Chem. Phys. Lett., 324, 453-458 (2000).
17.	Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH H. A. Witek, T. Nakajima, and K. Hirao J. Chem. Phys., 113, 8015-8025 (2000).
16.	On the ground-state spectroscopic constants of Tl2 Y.-K. Han and K. Hirao J. Chem. Phys., 112, 9353-9355 (2000).
15.	Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study T. Nakajima, K. Koga, and K. Hirao J. Chem. Phys., 112, 10142-10148 (2000).
14.	Kinetics and theoretical studies on the mechanism of alkaline hydrolysis of DNA N. Takeda, M. Shibata, N. Tajima, K. Hirao, and M. Komiyama J. Org. Chem., 65, 4391-4396 (2000).
13.	Direct vibrational self-consistent field method: Application to H2O and H2CO K. Yagi, T. Taketsugu, K. Hirao, and M. S. Gordon J. Chem. Phys., 113, 1005-1017 (2000).
12.	Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copperlike ions M. J. Vilkas, Y. Ishikawa, and K. Hirao Chem. Phys. Lett., 321, 243-252 (2000).
11.	The hydrogen abstraction reactions: A multireference Møller-Plesset perturbation (MRMP) theory study Y. Kobayashi, M. Kamiya, and K. Hirao Chem. Phys. Lett., 319, 695-700 (2000).
10.	A theoretical study on the reaction mechanism of the gas-phase decomposition of NO by NH3+ and NH4+ Y. Kobayashi, N. Tajima and K. Hirao J. Phys. Chem. A, 104, 6855-6860 (2000).
9.	An implementation of the direct random phase approximation using an efficient integral package H. Sekino, T. Yanai, and K. Hirao Nonlinear Optics, 26, 25-32 (2000).
8.	Do Cu2+(NH3) and Cu2+(H2O) exist? Theory confirms "Yes!" A. M. El-Nahas, N. Tajima, and K. Hirao Chem. Phys. Lett., 318, 333-339 (2000).
7.	Multireference Møller-Plesset perturbation theory with noncanonical and nonorthogonal orbitals J. Finley and K. Hirao Chem. Phys. Lett., 328, 60-66 (2000).
6.	Second-order many body perturbation theory with noncanonical and nonorthogonal orbitals J. Finley and K. Hirao Chem. Phys. Lett., 328, 51-59 (2000).
5.	On non-negativity of Fukui functional indices-II R. K. Roy, K. Hirao, and S. Pal J. Chem. Phys., 113, 1372-1379 (2000).
4.	An investigation of density functionals: the first-row transition metal dimer calculations S. Yanagisawa, T. Tsuneda and K. Hirao J. Chem. Phys., 112, 545-553 (2000).
3.	Complexation of Li+ and Cu+ with HX (X = F, Cl, OH, SH, NH2, and PH2) molecules by B3LYP and CCSD(T) methods A. M. El-Nahas and K. Hirao J. Phys. Chem. A, 104, 138-144 (2000).
2.	A quasi-complete active space self-consistent field method H. Nakano and K. Hirao Chem. Phys. Lett., 317, 90-96 (2000).
1.	New algorithm for electron repulsion integrals oriented to general contraction scheme T. Yanai, K. Ishida, H. Nakano, and K. Hirao Int. J. Quantum Chem. (Ruedenberg Special Issue), 76, 396-406 (2000).

1999

18.	Theoretical Study of the electronic ground state of Iron(II) Porphine. II Y. K. Choe, T. Nakajima, K. Hirao, and R. Lindh J. Chem. Phys., 111, 3837-3845 (1999).
17.	A re-examination of exchange energy functionals T. Tsuneda, T. Suzumura, and K. Hirao J. Chem. Phys., 111, 5656-5667 (1999).
16.	Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential surface T. Taketsugu, N. Watanabe and K. Hirao J. Chem. Phys., 111, 3410-3419 (1999).
15.	Fluorescence and mechanism of photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings Y. Tsurutani, S. Machida, K. Horie, Y. Kawashima, H. Nakano, and K. Hirao J. Photochem. Photobiol. A: Chem., 122, 161-168 (1999).
14.	Ground-state properties of MH, MCl, and M2 (M = Cu, Ag, and Au) calculated by a scalar relativistic density functional theory T. Suzumura, T. Nakajima, and K. Hirao Int. J. Quantum Chem. S75, 757-766 (1999).
13.	A new relativistic scheme in Dirac-Kohn-Sham theory T. Nakajima, T. Suzumura, and K. Hirao Chem. Phys. Lett., 304, 271-277 (1999).
12.	On non-negativity of Fukui functional indices R. K. Roy, S. Pal, and K. Hirao J. Chem. Phys., 110, 8236-8245 (1999).
11.	A new one-parameter progressive Colle-Salvetti-type correlation functional T. Tsuneda, T. Suzumura, and K. Hirao J. Chem. Phys., 110, 10664-10678 (1999).
10.	Theoretical study of ammonia activation by M+ (M = Sc, Ni, Cu) Y. Nakao, T. Taketsugu, and K. Hirao J. Chem. Phys., 110, 10863-10873 (1999).
9.	A new relativistic theory: A relativistic scheme by the elimination of small components (RESC) T. Nakajima and K. Hirao Chem. Phys. Lett., 302, 383-391 (1999).
8.	Different bases for different correlation effects: Multireference Møller-Plesset perturbation theory in the extended basis function space K. Nakayama, K. Hirao, and R. Lindh Chem. Phys. Lett., 300, 303-311 (1999).
7.	Theoretical study of the Q and B bands of free-base, magnesium, and zinc porphyrins, and their derivatives T. Hashimoto, Y.-K. Choe, H. Nakano, and K. Hirao J. Phys. Chem. A, 103, 1894-1904 (1999).
6.	Binding energies and electronic structures of Cu+(OH2)n and Cu+(NH3)n (n = 1-4): anomaly of the two ligand Cu+ complexes. A. M. El-Nahas, N. Tajima, and K. Hirao THEOCHEM, 469, 201-213 (1999).
5.	A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide N. Tajima, M. Hashimoto, F. Toyama, A. M. El-Nahas, and K. Hirao Phys. Chem. Chem. Phys., 1, 3823-3830 (1999).
4.	A theoretical study on 2-hydroxypyrazine and 2,3-dihydroxypyrazine:Tautomerism, intramolecular hydrogen bond, solvent effects A. M. El-Nahas and K. Hirao THEOCHEM, 459, 229-237 (1999).
3.	Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln = La-Lu; X = Cl, F) T. Tsuchiya, T. Taketsugu, H. Nakano, and K. Hirao THEOCHEM (Morokuma Special Issue), 461, 203-222 (1999).
2.	Theoretical study of the valence π-π* excited states of polyacenes:anthracene and naphthacene Y. Kawashima, T. Hashimoto, H. Nakano, and K. Hirao Theor. Chem. Acc. (Fukui Memorial Issue), 102, 49-64 (1999).
1.	Complete active space valence bond method applied to chemical reactions H. Nakano, K. Nakayama, and K. Hirao THEOCHEM (Morokuma Special Issue), 461, 55-69 (1999).

1998

9.	Theoretical study of the π-π* excited states of linear polyenes: The energy gap between 1Bu+ and 2Ag- states and their character K. Nakayama, H. Nakano, and K. Hirao Int. J. Quantumn Chem., 66,157-175 (1998).
8.	Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces Y. Akinaga, T. Taketsugu, and K. Hirao J. Chem. Phys., 109, 11010-11017 (1998).
7.	Theoretical study of the electronic ground state of Iron(II) porphine Y.-K. Choe, T. Hashimoto, H. Nakano and K. Hirao Chem. Phys. Lett., 295, 380-388 (1998).
6.	Theoretical study of valence and Rydberg excited states of benzene revisited T. Hashimoto, H. Nakano and K. Hirao THEOCHEM (Huzinaga Special Issue), 451, 25-33 (1998).
5.	Dynamic reaction path study of SiH4 + F- → SiH4F- and the Berry pseudorotation with valley-ridge inflection T. Taketsugu, T. Yanai, K. Hirao, and M. S. Gordon THEOCHEM (Huzinaga Special Issue), 451, 163-177 (1998).
4.	Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3 + H2 → CH4 + H reaction T. Takata, T. Taketsugu, K. Hirao, and M. S. Gordon J. Chem. Phys., 109, 4281-4289 (1998).
3.	A new mechanism for the first carbon-carbon bond formation in the MTG process: a theoretical study N. Tajima, T. Tsuneda, F. Toyama, and K. Hirao J. Am. Chem. Soc., 120, 8222-8229 (1998).
2.	Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) H. Nakano, K. Hirao, and M. S. Gordon J. Chem. Phys., 108, 5660-5669 (1998).
1.	Theoretical study of the low-lying electronic states of XeO and XeS M. Yamanishi, K. Hirao, and K. Yamashita J. Chem. Phys., 108, 1514-1521 (1998).

1997

10.	Transition state barrier height for H2CO→H2+CO reaction by the second-order multireference perturbation theory H. Nakano, K. Nakayama, K. Hirao, and M. Dupuis J. Chem. Phys., 106, 4912-4917 (1997).
9.	Theoretical study of the π→π* excited states of linear polyene radical cations and dications Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao Chem. Phys. Lett., 267, 82-90 (1997).
8.	A new spin-polarized Colle-Salvett-type correlation energy functional T. Tsuneda and K. Hirao Chem. Phys. Lett., 268, 510-520(1997).
7.	Theoretical study on adsorption and proton-exchange reaction of H2O on H-form zeolite N. Tajima, T. Taketsugu, and K. Hirao Chem. Phys., 218, 257-267 (1997).
6.	Theoretical study of CH4 photodissociation on the Pt(111) surface Y. Akinaga, T. Taketsugu, and K. Hirao J. Chem. Phys., 107, 415-424 (1997).
5.	Theoretical study of bifurcating reaction path T. Yanai, T. Taketsugu and K. Hirao J. Chem. Phys., 107, 1137-1146 (1997).
4.	Contracted or uncontracted polarization functions? Comment on Dunning's correlation-consistent basis sets T. Hashimoto, K. Hirao, and H. Tatewaki Chem. Phys. Lett., 273, 345-352 (1997).
3.	Contracted polarization functions for B to Ar H. Tatewaki, T. Hashimoto, and K. Hirao Theor. Chem. Acc., 98, 71-74 (1997).
2.	A least-action variational method for determining tunneling paths in multidimensional system T. Taketsugu and K. Hirao J. Chem. Phys., 107, 10506-10514 (1997).
1.	A complete active space valence bond method with nonorthogonal orbitals K. Hirao, H. Nakano, and K. Nakayama J. Chem. Phys., 107, 9966-9974 (1997).

1996

5.	Approaches to bifurcating reaction path T. Taketsugu, N. Tajima, and K. Hirao J. Chem. Phys., 105, 1933-1939 (1996).
4.	A complete active space valence bond (CASVB) method K. Hirao, H. Nakano, K. Nakayama, and M. Dupuis J. Chem. Phys., 105, 9227-9239 (1996).
3.	Theoretical study of the excitation spectra of five-membered ring compounds: cyclopentadiene, furan and pyrrole H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao J. Chem. Phys., 104, 2312-2320 (1996).
2.	Theoretical study of the valence π-π* excited states of polyacenes: Benzene and naphthalene T. Hashimoto, H. Nakano, and K. Hirao J. Chem. Phys., 104, 6244-6258 (1996).
1.	Infrared Spectroscopy of NH4+(NH3)n-1 (n = 6-9): Shell structures and collective ν2 vibrations M. Ichihashi, J. Yamabe, K. Murai, S. Nonose, K. Hirao, and T. Kondow J. Phys. Chem., 100, 10050-10054 (1996).

1995

3.	Study of low-lying electronic states of ozone by multireference Møller-Plesset perturbation method T. Tsuneda, H. Nakano, and K. Hirao J. Chem. Phys., 103, 6520-6528 (1995).
2.	Comment on Dunning’s correlation-consistent basis sets T. Hashimoto, K. Hirao and H. Tatewaki Chem. Phys. Lett., 243, 190-192 (1995).
1.	Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene K. Hirao, T. Hashimoto, and H. Nakano Chem. Phys. Lett., 235, 430-435 (1995).

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