Publications

Publications

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

2005 | 2004 | 2003 | 2002 | 2001

2005

10.	Adaptive density partitioning technique in the auxiliary plane wave method Y. Kurashige, T. Nakajima, and K. Hirao Chem. Phys. Lett., 417, 241-245 (2005).
9.	A density functional study on π-aromatic interactions: Benzene dimer and naphthalene dimer T. Sato, T. Tsuneda, and K. Hirao J. Chem. Phys., 123, 104307 (2005).
8.	Hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(η₅-C₅Me₄H)₂Zr]₂(μ₂,η²,η²-N₂)) H. Miyachi, Y. Shigeta, and K. Hirao J. Phys. Chem. A, 109, 8800-8808 (2005).
7.	Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao J. Chem. Phys., 122, 234111 (2005).
6.	Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends? R. K. Roy, V. Usha, J. Paulovic, and K. Hirao J. Phys. Chem. A, 109, 4601-4606 (2005).
5.	A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms J. Paulovic, L. Gagliardi, J. M. Dyke, and K. Hirao J. Chem. Phys., 122, 144317 (2005).
4.	Van der Waals interaction studied by density functional theory T. Sato, T. Tsuneda, and K. Hirao Mol. Phys. (Handy Special Issue), 103, 1151-1164 (2005).
3.	Investigation of dominant electron configurations in time-dependent density functional theory S. Yanagisawa, T. Tsuneda, and K. Hirao J. Theor. Comput. Chem. (APCTCC Special Issue), 4, 265-280 (2005).
2.	Electronic structures of PtCu, PtAg, and PtAu molecules: A Dirac four-component relativistic study M. Abe, S. Mori, T. Nakajima, and K. Hirao Chem. Phys. (Relativistic Effects Special Issue), 311, 129-137 (2005).
1.	Theoretical investigations of the adsorptions of organic molecules onto Fe surface S. Yanagisawa, T. Tsuneda, K. Hirao, and Y. Matsuzaki THEOCHEM, 716, 45-60 (2005).

2004

16.	The π→π* excited states of long linear polyenes studied by the CASCI-MRMP method Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao Chem. Phys. Lett., 400, 425-429 (2004).
15.	Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde K. Yagi, G. V. Mil'nikov, T. Taketsugu, K. Hirao, and H. Nakamura Chem. Phys. Lett., 397, 435-440 (2004).
14.	Direct ab initio molecular dynamics study of CH3⁺ + benzene Y. Ishikawa, H. Yilmaz, T. Yanai, T. Nakajima, and K. Hirao Chem. Phys. Lett., 396, 16-20 (2004).
13.	Selective catalytic reduction of nitric oxide by ammonia: The activation mechanism Y. Kobayashi, N. Tajima, H. Nakano, and K. Hirao J. Phys. Chem. B, 108, 12264-12266 (2004).
12.	Pseudospectral approach to relativistic molecular theory T. Nakajima and K. Hirao J. Chem. Phys., 121, 3438-3445 (2004).
11.	Ab initio vibrational state calculations with a quartic force field: Applications to H₂CO, C₂H₄, CH₃OH, CH₃CCH, and C₆H₆ K. Yagi, K. Hirao, T. Taketsugu, M. W. Schmidt, and M. S. Gordon J. Chem. Phys., 121, 1383-1389 (2004).
10.	Local reactivity description to predict the strength of Lewis acid sites in alkali cation-exchange zeolites R. Ch. Deka, R. K. Roy, and K. Hirao Chem. Phys. Lett., 389, 186-190 (2004).
9.	The effect of spin-orbit coupling on fast neutral chemical reaction, O(³P) +CH₃ → CH₃O K. Yagi, T. Takayanagi, T. Taketsugu, and K. Hirao J. Chem. Phys., 121, 10395-10403 (2004).
8.	The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study J. Paulovic, L. Gagliardi, J. M. Dyke, and K. Hirao J. Chem. Phys., 120, 9998-10001 (2004).
7.	A four-index transformation in Dirac’s four-component relativistic theory M. Abe, T. Yanai, T. Nakajima, and K. Hirao Chem. Phys. Lett., 388, 68-73 (2004).
6.	A long-range-corrected time-dependent density functional theory Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao J. Chem. Phys., 120, 8425-8433 (2004).
5.	A local MP2 method with localized orbitals: A parallelized efficient electron correlation method. Y. Nakao and K. Hirao J. Chem. Phys., 120, 6375-6380 (2004).
4.	The most stable structure of SiC₃ studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions Y. Kurashige, H. Nakano, and K. Hirao J. Phys. Chem. A, 108, 3064-3067 (2004).
3.	Mechanism of ferromagnetic coupling in copper(II)-gadolinium(III) complexes J. Paulovic, F. Cimpoesu, M. Ferbinteanu, and K. Hirao J. Am. Chem. Soc., 126, 3321-3331 (2004).
2.	Simple and accurate method to evaluate tunneling splitting in polyatomic molecules G. V. Mil’nikov, K. Yagi, T. Taketsugu, H. Nakamura, and K. Hirao J. Chem. Phys., 120, 5036-5045 (2004).
1.	Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides S. Hirata, W. A. de Jong, T. Yanai, T. Nakajima, and K. Hirao J. Chem. Phys., 120, 3297-3310 (2004).

2003

19.	Adsorption of small molecules in zeolite: A local hard-soft acid-base approach R. Deka, D. Ajitha, and K. Hirao J. Phys. Chem. B, 107, 8574-8577 (2003).
18.	Reactivity of [1,2-benzisotellurazol-3(2H)-one] with peroxynitrous acid: Comparison with their ebselen analogues D. G. Musaev and K. Hirao J. Phys. Chem. A, 107, 9984-9990 (2003).
17.	Extended Douglas-Kroll transformation to the relativistic many-electron Hamiltonian T. Nakajima and K. Hirao J. Chem. Phys., 119, 4105-4111 (2003).
16.	Semi-direct parallel SCF: The load balancing problem in the I/O intensive SCF iterations R. Lindh, J. W. Krogh, M. Schutz, and K. Hirao Theor. Chem. Acc., 110, 156-164 (2003).
15.	Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H₂ and HF K. Yokoyama, J. P. Finley, H. Nakano, and K. Hirao Theor. Chem. Acc., 110, 185-189 (2003).
14.	A non-orthogonal Kohn-Sham method using partially fixed molecular orbital K. Sorakubo, T. Yanai, K. Nakayama, M. Kamiya, H. Nakano, and K. Hirao Theor.Chem. Acc., 110, 328-337 (2003).
13.	Reactivity of ebtellur derivatives with the peroxynitrite anion: Comparison with their ebselen analogues Y. Sakimoto, K. Hirao, and D. G. Musaev J. Phys. Chem. A, 107, 5631-5639 (2003).
12.	Tunneling splitting in polyatomic molecules: Application to malonaldehyde G. V. Mil'nikov, K. Yagi, T. Taketsugu, H. Nakamura, and K. Hirao J. Chem. Phys., 119, 10-13 (2003).
11.	Relativistic and correlated calculations on the ground and excited states of ThO J. Paulovic, T. Nakajima, K. Hirao, R. Lindh, and P. A. Malmqvist J. Chem. Phys., 119, 798-805 (2003).
10.	Regional self-interaction correction of density functional theory T. Tsuneda, M. Kamiya, and K. Hirao J. Comput. Chem., 24, 1592-1598 (2003).
9.	Energies and dipole moments of excited states of ozone and ozone radical cation using Fock space multireference coupled-cluster analytical response approach D. Ajitha, K. Hirao, and S. Pal Coll. Czech. Chem. Comm., 68, 47-60 (2003).
8.	Enhancement of the stimulated Raman scattering derived from intermolecular interactions between aromatic moieties H. Yui, T. Nakajima, K. Hirao, and T. Sawada J. Phys. Chem. A, 107, 968-973 (2003).
7.	Differences and similarities in the reactivities of peroxynitrite anion and peroxynitrous acid with ebselen. A theoretical study. D. G. Musaev and K. Hirao J. Phys. Chem. A, 107, 1563-1573 (2003).
6.	Can the ebselen derivatives catalyze the isomerization of peroxynitrite to nitrate? D. G. Musaev, Y. V. Gelettii, G. L. Hill, and K. Hirao J. Am. Chem. Soc., 125, 3877-3888 (2003).
5.	Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects H. A. Witek, H. Nakano, and K. Hirao J. Chem. Phys., 118, 8197-8206 (2003).
4.	Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems H. A. Witek, H. Nakano, and K. Hirao J. Comput. Chem., 24, 1390-1400 (2003).
3.	An ab initio study of excited states of U and UF D. G. Fedorov, T. Nakajima, and K. Hirao J. Chem. Phys., 118, 4970-4975 (2003).
2.	Ab initio potential energy surface for vibrational state of H₂CO K. Yagi, C. Oyanagi, T. Taketsugu, and K. Hirao J. Chem. Phys., 118, 1653-1660 (2003).
1.	A theoretical study of transition metal hydroxides: CuOH, AgOH, and AuOH S. Ikeda, T. Nakajima, and K. Hirao Mol. Phys. (Yoshimine Memorial Issue), 101, 105-110 (2003).

2002

19.	Lewis acidity and basicity of alkaline earth-exchanged zeolites: A hard-soft acid-base approach R. Ch. Deka and K. Hirao Bulletin of the Catalysis Society of India, 1, 149-154 (2002).
18.	Ab initio direct molecular dynamics study of the fragmentation of F(H₂O) complex generated by photodetachement of F-(H₂O) anion complex Y. Ishikawa, T. Nakajima, T. Yanai, and K. Hirao Chem. Phys. Lett., 363, 458-464 (2002).
17.	A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states M. Abe, T. Nakajima, and K. Hirao J. Chem. Phys., 117, 7960-7967 (2002).
16.	Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin-orbit ab initio study D. Ajitha, D. G. Fedorov, J. P. Finley, and K. Hirao J. Chem. Phys., 117, 7068-7076 (2002).
15.	A density functional study of van der Waals interactions M. Kamiya, T. Tsuneda, and K. Hirao J. Chem. Phys., 117, 6010-6015 (2002).
14.	Theoretical study of the reaction XY₄ = XY₃ + Y, where X = C, Si, Ge, Sn, Pb and Y = CH₃, C₂H₅ W. Lie, D. G. Fedorov, and K. Hirao J. Phys. Chem. A, 106, 7057-7061 (2002).
13.	Third-order Douglas-Kroll ab initio model potential for actinides J. Paulovic, T. Nakajima, K. Hirao, and L. Seijo J. Chem. Phys., 117, 3597-3604 (2002).
12.	A polarizable mixed Hamiltonian model of electronic structure for solvated excited states: II. Application to the blue shift of the H₂CO ¹(π←n) excitation in water M. Dupuis, Y. Kawashima, and K. Hirao J. Chem. Phys., 117, 1256-1268 (2002).
11.	A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (¹A₂) M. Dupuis, M. Aida, Y. Kawashima, and K. Hirao J. Chem. Phys., 117, 1242-1255 (2002).
10.	Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Application to the blueshift of the H₂CO ¹(π←n) excitation Y. Kawashima, M. Dupuis, and K. Hirao J. Chem. Phys., 117, 248-257 (2002).
9.	A third-order Douglas-Kroll ab initio model potential for lanthanides T. Tsuchiya, T. Nakajima, K. Hirao, and L. Seijo Chem. Phys. Lett., 361, 334-340 (2002).
8.	A Highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao J. Chem. Phys., 116, 10122-10128 (2002).
7.	Theoretical study of the unusual potential energy curve of the A¹Σ⁺ state of AgH H. A. Witek, D. G. Fedorov, A. Viel, P.-O. Widmark and K. Hirao J. Chem. Phys., 116, 8396-8406 (2002).
6.	Accurate relativistic Gaussian basis sets determined by the third-order Douglas-Kroll approximation with a finite-nucleus model T. Nakajima and K. Hirao J. Chem. Phys., 116, 8270-8275 (2002).
5.	A new analytic form of ab initio potential energy function: An application to H₂O K. Yagi, T. Taketsugu, and K. Hirao J. Chem. Phys., 116, 3963-3966 (2002).
4.	Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions H. Nakano, R. Uchiyama, and K. Hirao J. Comput. Chem., 23, 1166-1175 (2002).
3.	A CASCI-MRMP method based on Kohn-Sham orbitals Y. Nakao, Y. K. Choe, and K. Hirao Mol. Phys. (Davidson Special Issue), 100, 729-745 (2002).
2.	Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies R. Ch. Deka and K. Hirao J. Mol. Catalyst. A-Chem., 181, 275-282 (2002).
1.	Intruder-state avoidance multireference Møller-Plesset perturbation theory H. A. Witek, Y.-K. Choe, J. P. Finley, and K. Hirao J. Comput. Chem., 23, 957-965 (2002).

2001

23.	Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics K. Yagi, T. Taketsygu, and K. Hirao J. Chem. Phys., 115, 10647-10655 (2001).
22.	Dipole moments of ²Σ and ²Π states of CN radical at different internuclear distances via Fock space multi-reference coupled cluster linear response approach D. Ajitha and K. Hirao Chem. Phys. Lett., 347, 121-126 (2001).
21.	Relativistic effects for polarizabilities and hyperpolarizabilities of rare gas atoms T. Nakajima and K. Hirao Chem. Lett., 766-767 (2001).
20.	A new implementation of four-component relativistic-density functional method for heavy-atom polyatomic systems T. Yanai, H. Iikura, T. Nakajima, Y. Ishikawa, and K. Hirao J. Chem. Phys., 115, 8267-8273 (2001).
19.	Accurate relativistic Gaussian basis sets for H through Lr determined by atomic SCF calculations with the third-order Douglas-Kroll approximation T. Tsuchiya, M. Abe, T. Nakajima, and K. Hirao J. Chem. Phys., 115, 4463-4472 (2001).
18.	A long-range correction scheme for generalized-gradient-approximation exchange functionals H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao J. Chem. Phys., 115, 3540-3544 (2001).
17.	Mulliken population analysis (MPA) based evaluation of condensed Fukui function indices using fractional molecular charge R. K. Roy, K. Hirao, S. Krishnamurty and S. Pal J. Chem. Phys., 115, 2901-2907 (2001).
16.	Investigation of density functionals: the second- and third-row transition metal dimer calculations S. Yanagisawa, T. Tsuneda, and K. Hirao J. Comput. Chem., 22, 1995-2009 (2001).
15.	Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies Y. Kobayashi, H. Nakano, and K. Hirao Chem. Phys. Lett., 336, 529-535 (2001).
14.	Analytic gradients for the relativistic elimination of small-component (RESC) approach D. Fedorov, T. Nakajima, and K. Hirao Chem. Phys. Lett., 335, 183-187 (2001).
13.	Multireference Møller-Plesset method with a complete active space configuration interaction reference function Y.-K. Choe, Y. Nakao, and K. Hirao J. Chem. Phys., 115, 621-629 (2001).
12.	A density functional study of adsorption of methanethiolate on (111) surfaces of nobel metals Y. Akinaga, T. Nakajima, and K. Hirao J. Chem. Phys., 114, 8555-8564 (2001).
11.	A new computational scheme for the Dirac-Hartree-Fock method employing an efficient integral algorithm T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao J. Chem. Phys., 114, 6526-6538 (2001).
10.	The ab initio model potential method with the spin-free RESC Hamiltonian K. Motegi, T. Nakajima, K. Hirao, and L. Seijo J. Chem. Phys., 114, 6000-6006 (2001).
9.	A transversing connection between density functionals T. Tsuneda, M. Kamiya, N. Morinaga, and K. Hirao J. Chem. Phys., 114, 6505-6513 (2001).
8.	Identifying and removing intruder states in multireference Møller-Plesset perturbation theory Y.-K. Choe, H. Witek, J. Finley, and K. Hirao J. Chem. Phys. 114, 3913-3918 (2001).
7.	Theoretical study of the first-row transition metal cations Y. Nakao, K. Hirao, and T. Taketsugu J. Chem. Phys., 114, 7935-7940 (2001).
6.	Second-order quasidegenerate perturbation theory with quasi-complete active space self-consistent field reference functions H. Nakano, J. Nakatani, and K. Hirao J. Chem. Phys., 114, 1133-1141 (2001).
5.	Theoretical study of the water activation by a cobalt cation: ab initio multireference theory versus density functional theory Y. Nakao, K. Hirao, and T. Taketsugu J. Chem. Phys., 114, 5216-5223 (2001).
4.	A simple model to predict preferable Aldol products from unsymmetrical ketones using local hard-soft acid-base concept R. K. Roy, N. Tajima, and K. Hirao J. Phys. Chem. A, 105, 2117-2124 (2001).
3.	Stability of multiply charged anions of lanthanide hexafluorides LnF₆^2- and LnF₆^3- (Ln = Ce to Lu) K. Takeda, T. Tsuchiya, H. Nakano, T. Taketsugu, and K. Hirao THEOCHEM (Fraga Special Issue), 537, 107-115 (2001).
2.	The relativistic effect on energies of light elements: A RESC-BOP study S. Yanagisawa, T. Nakajima, T. Tsuneda, and K. Hirao THEOCHEM (Fraga Special Issue), 537, 63-70 (2001).
1.	Influence of isomorphous substitution of acidity of zeolite: Ab initio and density functional studies R. Ch. Deka, N. Tajima, and K. Hirao THEOCHEM, 535, 31-38 (2001).

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