K. Hirao

发表

A generalization of the Davidson's method to large nonsymmetric eigenvalue problems

K. Hirao, H. Nakatsuji, 1982 .

A long-range-corrected time-dependent density functional theory.

K. Hirao, T. Yanai, Y. Tawada, 2004, The Journal of chemical physics.

Multireference Møller-Plesset method

Kimihiko Hirao, K. Hirao, 1992 .

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

Kazuhiro Ishida, Kimihiko Hirao, Haruyuki Nakano, 2000 .

State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O

Kimihiko Hirao, K. Hirao, 1993 .

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes.

Bun Chan, K. Hirao, Michio Katouda, 2016, Journal of the American Chemical Society.

Long‐range correction for density functional theory

K. Hirao, T. Tsuneda, 2014 .

An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2007, The Journal of chemical physics.

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

K. Hirao, T. Yanai, T. Tsuneda, 2001 .

A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

K. Hirao, A. Shiroudi, M. Altarawneh, 2020 .

Theoretical study of first-row transition metal oxide cations

K. Hirao, T. Taketsugu, Y. Nakao, 2001 .

An investigation of density functionals: The first-row transition metal dimer calculations

K. Hirao, T. Tsuneda, S. Yanagisawa, 2000 .

Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.

Michael W. Schmidt, M. Gordon, K. Hirao, 2004, The Journal of chemical physics.

Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

S. Hirata, K. Hirao, Y. Shigeta, 2006 .

Long-range corrected density functional calculations of chemical reactions: redetermination of parameter.

Kimihiko Hirao, Jong-Won Song, Takao Tsuneda, 2007, The Journal of chemical physics.

Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane.

K. Hirao, T. Taketsugu, K. Yagi, 2006, The Journal of chemical physics.

A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals

K. Hirao, T. Yanai, H. Nakano, 2003 .

Molecules relevant for organic photovoltaics: a range-separated density functional study

Manash Protim Borpuzari, K. Hirao, Jong-Won Song, 2015 .

Multiple proton-transfer reactions in DNA base pairs by coordination of pt complex.

K. Hirao, Y. Shigeta, Toru Matsui, 2007, The journal of physical chemistry. B.

Blind test of density-functional-based methods on intermolecular interaction energies.

DeCarlos E. Taylor, Ireneusz W. Bulik, F. Gygi, 2016, The Journal of chemical physics.

Floating functions satisfying the hellmann—feynman theorem: Single floating scheme

K. Hirao, K. Mogi, K. Hirao, 1992 .

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

K. Hirao, H. Nakano, Yuki Kurashige, 2004 .

Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian

K. Hirao, T. Nakajima, 2003 .

Relativistic coupled-cluster calculations of parity nonconservation in Ba+ by the sum-over-states approach.

K. Hirao, R. Chaudhuri, D. Mukherjee, 2007, The Journal of chemical physics.

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.

Manash Protim Borpuzari, K. Hirao, Y. Kawashima, 2017, The Journal of chemical physics.

The Douglas-Kroll-Hess approach.

K. Hirao, T. Nakajima, 2012, Chemical reviews.

Study of low‐lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

K. Hirao, H. Nakano, T. Tsuneda, 1995 .

Recent advances in ab initio, density functional theory, and relativistic electronic structure theory

K. Hirao, H. Nakano, T. Tsuneda, 2005 .

Computational studies of satellite peaks of the inner-valence ionization of C2H4, C2H2 and H2S using the SAC CI method

K. Hirao, H. Wasada, 1989 .

The Effect of Silyl and Phenyl Functional Group End Caps on the Nonlinear Optical Properties of Polyynes: A Long-Range Corrected Density Functional Theory Study

K. Hirao, H. Sekino, M. Watson, 2009 .

A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide

K. Hirao, A. El‐Nahas, N. Tajima, 1999 .

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

K. Hirao, T. Yanai, T. Nakajima, 2004 .

A COMPLETE ACTIVE SPACE VALENCE BOND METHOD WITH NONORTHOGONAL ORBITALS

K. Hirao, H. Nakano, Kenichi Nakayama, 1997 .

Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

Kimihiko Hirao, Haruyuki Nakano, K. Hirao, 2001 .

Recent Advances in Multireference-Based Perturbation Theory

K. Hirao, H. Nakano, 2003 .

Multireference Møller–Plesset method with a complete active space configuration interaction reference function

K. Hirao, Y. Nakao, Y. Choe, 2001 .

Theoretical study of the excitation spectra of five‐membered ring compounds: Cyclopentadiene, furan, and pyrrole

K. Hirao, H. Nakano, T. Hashimoto, 1996 .

Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.

Kimihiko Hirao, Jong-Won Song, Takao Tsuneda, 2010, Organic letters.

Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method.

K. Hirao, Jong-Won Song, Takeshi Sato, 2019, The journal of physical chemistry. A.

A theoretical study of catalytic hydration reactions of ethylene

K. Hirao, Y. Nakagawa, N. Tajima, 2000, J. Comput. Chem..

A new spin-polarized Colle-Salvetti-type correlation energy functional

K. Hirao, T. Tsuneda, 1997 .

Semi-empirical Localized MO Calculations of Saturated Carbocyclic and Heterocyclic Compounds

G. Frenking, K. Hirao, K. Fukui, 1975 .

Integral dependent spin couplings in symmetry-adapted cluster (SAC) calculations

K. Hirao, 1987 .

Ab initio calculation of hyperfine splitting constants of molecules

K. Hirao, H. Nakatsuji, T. Yonezawa, 1980 .

Cluster expansion of the wavefunction. Pseudo‐orbital theory based on the SAC expansion and its application to the spin density of open‐shell systems

K. Hirao, H. Nakatsuji, 1978 .

Cluster expansion of the wavefunction. The open‐shell orbital theory including electron correlation

K. Hirao, H. Nakatsuji, 1978 .

Theoretical study of valence photoelectron spectra of Re(CO)5X (X=Cl, Br, and I): a spin-orbit DK3 symmetry-adapted cluster/symmetry-adapted cluster-configuration interaction study.

K. Hirao, T. Nakajima, S. Hane, 2006, The Journal of chemical physics.

Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

K. Hirao, S. Pal, D. Ajitha, 2003 .

Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach

K. Hirao, R. C. Deka, R. Roy, 2000 .

Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies

K. Hirao, R. C. Deka, 2002 .

Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives

K. Hirao, H. Nakano, T. Hashimoto, 1999 .

Cluster expansion of the wavefunction. Comparison with full CI results

K. Hirao, Y. Hatano, 1983 .

Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect

K. Hirao, M. Hada, Y. Fujii, 2014 .

Partner Orbitals in Hartree-Fock Theory

K. Hirao, 1980 .

A new analytic form of ab initio potential energy function: An application to H2O

K. Hirao, T. Taketsugu, K. Yagi, 2002 .

Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO

M. Gordon, K. Hirao, T. Taketsugu, 2000 .

Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells.

K. Hirao, Y. Nishikitani, T. Nakajima, 2007, The journal of physical chemistry. A.

Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation

T. Tsuchiya, K. Hirao, T. Nakajima, 2001 .

Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces

K. Hirao, T. Taketsugu, Yoshinobu Akinaga, 1998 .

Theoretical study of CH4 photodissociation on the Pt(111) surface

K. Hirao, T. Taketsugu, Yoshinobu Akinaga, 1997 .

Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions

K. Hirao, Y. Ishikawa, M. Vilkas, 2000 .

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

K. Hirao, Jong-Won Song, 2015, The Journal of chemical physics.

Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states

Hiroshi Nakatsuji, Kimihiko Hirao, K. Hirao, 1981 .

Molecular application of the generalized symmetry adapted cluster theory

K. Hirao, Shigeyoshi Yamamoto, 1993 .

Complete active space valence bond method applied to chemical reactions 1 Dedicated to Professor Kei

K. Hirao, H. Nakano, Kenichi Nakayama, 1999 .

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

K. Hirao, S. Pal, S. Krishnamurty, 2001 .

A CASCI-MRMP method based on Kohn—Sham orbitals

K. Hirao, Y. Nakao, Y. Choe, 2002 .

Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-.

S. Hirata, K. Hirao, Shiori Yamazaki, 2008, The Journal of chemical physics.

A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study

K. Hirao, T. Tsuneda, N. Tajima, 1998 .

Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms

K. Hirao, H. Nakatsuji, T. Yonezawa, 1972 .

Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values

K. Hirao, T. Tsuji, T. Nakajima, 2009 .

How to resolve the orbital ambiguity to obtain the orbital set which is stable to an excitation

K. Hirao, 1974 .

The effect of spin-orbit coupling on fast neutral chemical reaction O(3P)+CH3-->CH3O.

K. Hirao, T. Taketsugu, T. Takayanagi, 2004, The Journal of chemical physics.

Comment on Dunning's correlation-consistent basis sets

K. Hirao, T. Hashimoto, H. Tatewaki, 1995 .

SN2 reactions in the gas phase. Transition states for the reaction: Cl− + RBr = ClR + Br−, where R = CH3, C2H5, and iso-C3H7, from abinitio calculations and comparison with experiment. Solvent effects

P. Kebarle, K. Hirao, 1989 .

Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations.

K. Hirao, B. Chan, 2020, The journal of physical chemistry letters.

The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions†

K. Hirao, H. Nakano, Yuki Kurashige, 2004 .

Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications

K. Hirao, H. Nakano, Y. Kawashima, 1997 .

The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases

K. Hirao, F. Cimpoesu, N. Stănică, 2003 .

Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method.

K. Hirao, T. Nakajima, Yuki Kurashige, 2010, The Journal of chemical physics.

A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH

K. Hirao, T. Nakajima, S. Ikeda, 2003 .

Abinitio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering

K. Hirao, S. Yamabe, T. Minato, 1984 .

RANDOM PHASE APPROXIMATION FOR ALLOWED AND PARITY NON-CONSERVING ELECTRIC DIPOLE TRANSITION AMPLITUDES AND ITS CONNECTION WITH MANY-BODY PERTURBATION THEORY AND COUPLED-CLUSTER THEORY

K. Hirao, R. Chaudhuri, D. Mukherjee, 2005, physics/0511205.

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

K. Hirao, Y. Shigeta, Hideaki Miyachi, 2006 .

The hydrogen abstraction reactions: a multireference Møller–Plesset perturbation (MRMP) theory study

K. Hirao, Muneaki Kamiya, Yuka Kobayashi, 2000 .

On the ground-state spectroscopic constants of Tl2

K. Hirao, Young‐Kyu Han, 2000 .

Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation

C. Stampfl, K. Hirao, K. Yoshizawa, 2020, Advanced Theory and Simulations.

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

K. Hirao, T. Tsuneda, S. Tokura, 2007 .

An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations

K. Hirao, T. Tsuneda, Raman R. K. Singh, 2011 .

Density functional studies of UO22+ and AnF6 (An=U, Np, and Pu) using scalar-relativistic effective core potentials

K. Hirao, Young‐Kyu Han, 2000 .

Multireference Møller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals

K. Hirao, J. Finley, 2000 .

Second-order many-body perturbation theory with non-canonical and non-orthogonal orbitals

K. Hirao, J. Finley, 2000 .

Improved virtual orbitals in the potential of the SCF ion

K. Hirao, S. Huzinaga, 1977 .

What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study

K. Hirao, Jong-Won Song, 2014, Theoretical Chemistry Accounts.

Long-range corrected time-dependent density functional study on fluorescence of 4,4'-dimethylaminobenzonitrile.

K. Hirao, Mahito Chiba, T. Tsuneda, 2007, The Journal of chemical physics.

Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian

K. Hirao, T. Nakajima, M. Abe, 2008 .

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

K. Hirao, T. Nakajima, M. Abe, 2005 .

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

K. Hirao, T. Nakajima, 2002 .

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

K. Hirao, R. C. Deka, R. Roy, 2004 .

A dual-level approach to four-component relativistic density-functional theory

K. Hirao, T. Yanai, W. Mizukami, 2011 .

Improved virtual orbitals in the extended basis function space

K. Hirao, S. Huzinaga, 1977 .

Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH

K. Hirao, H. Witek, Takahito Nakijima, 2000 .

Theoretical insights into the thiol reductase activity of ebtellur

K. Hirao, D. Musaev, Yukiko Sakimoto, 2009 .

Theoretical investigation of adsorption of organic molecules onto Fe(110) surface

K. Hirao, Y. Matsuzaki, T. Tsuneda, 2005 .

Active Species for Ce(IV)-Induced Hydrolysis of Phosphodiester Linkage in cAMP AND DNA

M. Komiyama, K. Hirao, Kenichiro Furuki, 2006, Nucleosides, nucleotides & nucleic acids.

A new hybrid DFT functional- Accurate description of response properties and van der Waals interactions

K. Hirao, T. Tsuneda, 2006 .

A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals

K. Hirao, T. Nakajima, Yoshinobu Akinaga, 2001 .

On the coupling strength in potential energy surfaces for vibrational calculations

K. Hirao, O. Christiansen, K. Yagi, 2009 .

Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin–orbit ab initio study

K. Hirao, D. Fedorov, J. Finley, 2002 .

The Ab Initio Analytical Approach of Vibronic Quantities: Application to Inorganic Stereochemistry

K. Hirao, F. Cimpoesu, 2003 .

Relativistic and correlated calculations on the ground and excited states of ThO

P. Malmqvist, K. Hirao, R. Lindh, 2003 .

On the simple energy relation between the RHF, UHF and closed-shell SCF methods

K. Hirao, K. Yamashita, H. Kato, 1980 .

Theoretical study of structure and stability of h+x (h2)n clusters

K. Hirao, S. Yamabe, 1981 .

Molecular Integrals in the Equation of a Correlated Electronic Wave Function Including Interparticle Distances

K. Hirao, S. Obara, 1993 .

Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study.

K. Hirao, Tatsuya Suzuki, M. Hada, 2010, The Journal of chemical physics.

Different bases for different correlation effects: multireference Møller–Plesset perturbation theory in the extended basis function space

K. Hirao, R. Lindh, Kenichi Nakayama, 1999 .

Theoretical study of the reactions of pentacoordinated trigonal bipyramidal phosphorus compounds: PH5, PF5, PF4H, PF3H2, PF4CH3, PF3(CH3)2, P(O2C2H4)H3, P(OC3H6)H3, and PO5H4-

K. Hirao, H. Wasada, 1992 .

Theoretical study on the structure and stability of hydrogen-ion clusters Hn+ and Hn− (n = 3, 5, 7, 9, 11, 13)

K. Hirao, S. Yamabe, 1983 .

Ab initio MO study of the Jahn—Teller distortion of the borazine and benzene cations

K. Hirao, M. Sano, H. Kato, 1983 .

Theoretical study on the Jahn—Teller distortion of π- and n-cations of s-triazine

K. Hirao, K. Yamashita, H. Kato, 1982 .

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

K. Hirao, T. Nakajima, T. Suzumura, 1999 .

Theoretical Investigations on How to Reproduce d-π Bonds : Transition-Metal Cation-Benzene Complex Calculations

K. Hirao, T. Tsuneda, Tsuyoshi Hirosawa, 2009 .

Dipole moments of 2Σ and 2Π states of CN radical at different internuclear distances via Fock space multi-reference coupled cluster linear response approach

K. Hirao, D. Ajitha, 2001 .

Structure and stability of Na6Pb clusters

K. Hirao, Young‐Kyu Han, 2000 .

On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2

K. Hirao, Young‐Kyu Han, 2000 .

The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian.

K. Hirao, T. Nakajima, M. Abe, 2006, The Journal of chemical physics.

A third-order Douglas-Kroll ab initio model potential for the lanthanides

T. Tsuchiya, K. Hirao, L. Seijo, 2002 .

Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long‐Range‐Corrected Density Functional Theory

K. Hirao, H. Sekino, Jong-Won Song, 2011 .

Theoretical study of the unusual potential energy curve of the A 1Σ+ state of AgH

K. Hirao, Per-Olof Widmark, H. Witek, 2002 .

Theoretical study on the stability and the structure

K. Kitaura, K. Hirao, S. Yamabe, 1978 .

Molecular Symmetry and Transition State

K. Hirao, T. Taketsugu, 2019, The Transition State.

Kinetic and theoretical studies on the mechanism of alkaline hydrolysis of DNA.

M. Komiyama, K. Hirao, N. Tajima, 2000, The Journal of organic chemistry.

Theoretical study of the low-lying electronic states of XeO and XeS

K. Hirao, K. Yamashita, M. Yamanishi, 1998 .

An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations.

K. Hirao, Tatsuya Suzuki, M. Hada, 2008, The Journal of chemical physics.

Hydride-transfer reactions: temperature dependence of rate constants for isopropyl(1+) + isobutane = propane + tert-butyl(1+); clusters of isopropyl(1+) and tert-butyl(1+) with propane and isobutane

J. Sunner, P. Kebarle, K. Hirao, 1989 .

Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase.

K. Hirao, Y. Shigeta, Toru Matsui, 2015, The journal of physical chemistry. B.

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

Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao, 2006 .

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

Kimihiko Hirao, V. Usha, Ram Kinkar Roy, 2006, J. Comput. Chem..

Mechanism of ferromagnetic coupling in copper(II)-gadolinium(III) complexes.

K. Hirao, M. Ferbinteanu, F. Cimpoesu, 2004, Journal of the American Chemical Society.

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

K. Hirao, A. Imamura, H. Murata, 1980 .

Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction.

Kimihiko Hirao, Hideo Sekino, Muneaki Kamiya, 2007, The Journal of chemical physics.

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

Kimihiko Hirao, Takao Tsuneda, Susumu Yanagisawa, 2001, J. Comput. Chem..

Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study

K. Hirao, T. Nakajima, K. Koga, 2000 .

Structure and stability of H−(NH3) and H−(NH3)2

K. Hirao, E. Kawai, 1987 .

Stability of multiply charged anions of lanthanide hexafluorides LnF62− and LnF63− (Ln=Ce to Lu)

T. Tsuchiya, K. Hirao, H. Nakano, 2001 .

An ab initio study of excited states of U and UF

K. Hirao, D. Fedorov, T. Nakajima, 2003 .

Quantum and classical vibrational relaxation dynamics of N‐methylacetamide on ab initio potential energy surfaces

J. Straub, K. Hirao, G. Stock, 2008, 0807.1368.

Stability and structure of cluster ions in the gas phase: Carbon dioxide with Cl−, H3O+, HCO+2, and HCO+

K. Hirao, K. Hiraoka, S. Yamabe, 1986 .

Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory

Kimihiko Hirao, K. Hirao, H. Nakatsuji, 1978 .

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

K. Hirao, T. Kawamura, A. Imamura, 1979 .

Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method

J. Straub, K. Hirao, H. Fujisaki, 2007, 0706.1905.

Intruder state avoidance multireference Møller–Plesset perturbation theory

Kimihiko Hirao, Yoong-Kee Choe, Henryk A. Witek, 2002, J. Comput. Chem..

Identifying and removing intruder states in multireference Mo/ller–Plesset perturbation theory

K. Hirao, H. Witek, J. Finley, 2001 .

Multireference Møller—Plesset perturbation theory for high-spin open-shell systems

Kimihiko Hirao, K. Hirao, 1992 .

Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction.

S. Hirata, K. Hirao, T. Taketsugu, 2007, The Journal of chemical physics.

LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN

K. Hirao, T. Tsuneda, S. Tokura, 2006 .

Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene-p-chloranil.

K. Hirao, T. Tsuneda, Takeshi Sato, 2011, Journal of chemical theory and computation.

Complexation of Li+and Cu+with HX (X = F, Cl, OH, SH, NH2, and PH2) Molecules by B3LYP and CCSD(T) Methods

K. Hirao, †. A. A. M. El-Nahas, 2000 .

Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

K. Hirao, T. Taketsugu, Y. Nakao, 2001 .

Theoretical study of ammonia activation by M+ (M=Sc, Ni, Cu)

K. Hirao, T. Taketsugu, Y. Nakao, 1999 .

Influence of isomorphous substitution on acidity of zeolites: ab initio and density functional studies

K. Hirao, R. C. Deka, N. Tajima, 2001 .

Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite

K. Hirao, T. Taketsugu, N. Tajima, 1997 .

Vacuum UV Photoabsorption Spectra of Silane and Disilane: Molecular Orbital Calculation of Electronic States

M. Kawasaki, K. Hirao, Hiroyasu Sato, 1989 .

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

Kimihiko Hirao, Takao Tsuneda, Mahito Chiba, 2006, The Journal of chemical physics.

Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism

K. Hirao, H. Nakano, Yuka Kobayashi, 2004 .

Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences

K. Hirao, H. Nakatsuji, H. Kato, 1973 .

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

Kimihiko Hirao, Haruyuki Nakano, Kenichi Nakayama, 1998 .

Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings

K. Hirao, K. Horie, H. Nakano, 1999 .

Research activities of the theoretical chemistry group at the University of Tokyo

K. Hirao, H. Nakano, T. Tsuneda, 2001 .

An accurate computational determination of the relative stabilities and structures of small carbonium ions

K. Hirao, S. Yamabe, 1984 .

Direct ab initio molecular dynamics study of CH3++Benzene

K. Hirao, Y. Ishikawa, T. Yanai, 2004 .

A THEORETICAL STUDY ON 2-HYDROXYPYRAZINE AND 2,3-DIHYDROXYPYRAZINE : TAUTOMERISM, INTRAMOLECULAR HYDROGEN BOND, SOLVENT EFFECTS

K. Hirao, A. El‐Nahas, 1999 .

First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair.

S. Hirata, K. Hirao, K. Yagi, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6.

So Hirata, Kimihiko Hirao, S. Hirata, 2008, Physical chemistry chemical physics : PCCP.

Molecular orbital calculations on the nitrogen nuclear spin-spin coupling constants

K. Hirao, K. Fukui, T. Yamabe, 1975 .

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

K. Hirao, Jong-Won Song, B. Chan, 2020, The journal of physical chemistry. A.

SAC‐CI calculations of the electron affinity of SO2

K. Hirao, 1985 .

Full CI and SAC CI calculations for ionized states, electron-attached states and triplet excited states of H2O

K. Hirao, Y. Hatano, 1984 .

Direct cluster expansion method. Application to glyoxal

Kimihiko Hirao, K. Hirao, 1983 .

A theoretical study on the structures and stabilities of protonated hydrogen sulfide: hydrogen sulfide clusters

K. Hirao, S. Yamabe, T. Minato, 1985 .

Structure and Vibrational Analysis of Protonated Ethane C2H7

K. Hirao, S. Obata, 1993 .

Theoretical study on the gas-phase solvation of the proton by methanol and dimethyl ether

K. Hirao, M. Sano, S. Yamabe, 1982 .

Substituent effects on chloronium-ion intermediates

K. Hirao, S. Yamabe, Toshinori Tsuji, 1988 .

Electronic Structure Theory

K. Hirao, 1998 .

Transition state barrier height for the reaction H2CO→H2+CO studied by multireference Mo/ller–Plesset perturbation theory

K. Hirao, M. Dupuis, H. Nakano, 1997 .

Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.

S. Hirata, K. Hirao, S. Iwata, 2006, The Journal of chemical physics.

Theoretical study on the gas-phase solvation of acetone and dimethylsulfoxide toward the proton

K. Hirao, S. Yamabe, T. Minato, 1983 .

Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection

M. Gordon, K. Hirao, T. Yanai, 1998 .

Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms `yes!'

Kimihiko Hirao, Nobuo Tajima, Ahmed M. El-Nahas, 2000 .

Theoretical study of bifurcating reaction paths

Kimihiko Hirao, Tetsuya Taketsugu, Takeshi Yanai, 1997 .

Simple and accurate method to evaluate tunneling splitting in polyatomic molecules.

K. Hirao, Hiroki Nakamura, T. Taketsugu, 2003, The Journal of chemical physics.

Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics

K. Hirao, T. Taketsugu, K. Yagi, 2001 .

The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study.

K. Hirao, L. Gagliardi, J. Dyke, 2004, The Journal of chemical physics.

Theoretical study on the stability and structure of H+(HCN)n and M+(CH3CN)n (M+ = H+, Li+, and Na+) clusters

K. Hirao, M. Sano, S. Yamabe, 1982 .

Ab initio molecular orbital calculation on the rotational isomerism of 1,2-dichloroethane and 1-chloropropane

K. Hirao, J. Tanaka, C. Tanaka, 1986 .

Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides.

So Hirata, Kimihiko Hirao, Takahito Nakajima, 2004, The Journal of chemical physics.

Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex

K. Hirao, Y. Ishikawa, T. Yanai, 2002 .

Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies

K. Hirao, H. Nakano, Yuka Kobayashi, 2001 .

Multireference Møller–Plesset perturbation treatment of potential energy curve of N2

Kimihiko Hirao, K. Hirao, 1992 .

BINDING ENERGIES AND ELECTRONIC STRUCTURES OF CU+(OH2)N AND CU+(NH3)N (N =1-4) : ANOMALY OF THE TWO LIGAND CU+ COMPLEXES

K. Hirao, A. El‐Nahas, N. Tajima, 1999 .

On non-negativity of Fukui function indices

Sourav Pal, Kimihiko Hirao, Ram Kinkar Roy, 1999 .

Water cluster anions studied by the long-range corrected density functional theory.

K. Hirao, T. Tsuneda, Y. Kawashima, 2008, The journal of physical chemistry. A.

Theoretical study on the structure and stability of X−(CH3CN)n (X = F and Cl, n = 1,2,3,4) clusters

K. Hirao, S. Yamabe, 1981 .

A theoretical study of the structure and stability of H+(CO)n, H+(N2)n, and H+(O2)n clusters (n = 1-6)

K. Hirao, S. Yamabe, 1981 .

A theoretical study on the dipole moment of N2O and the weakly bound complexes formed by N2O

K. Hirao, K. Mogi, T. Komine, 1991 .

Enhancement of the Stimulated Raman Scattering of Benzene−Toluene Mixtures under Strong Excitation Condition in the Liquid Phase

K. Hirao, Hiroharu Yui, T. Sawada, 2003 .

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals.

K. Hirao, T. Nakajima, Jong-Won Song, 2020, The journal of physical chemistry. A.

The calculation of higher-order energies in the many-body perturbation theory series

Kimihiko Hirao, Peter J. Knowles, Nicholas C. Handy, 1985 .

Is charge-transfer excitation through a polyalkane single-bond chain an intramolecular charge-transfer?: EOM-CCSD and LC-BOP study

K. Hirao, Jong-Won Song, 2022, Chemical Physics Letters.

Self-interaction corrections in density functional theory.

Kimihiko Hirao, Takao Tsuneda, K. Hirao, 2014, The Journal of chemical physics.

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

Kimihiko Hirao, Takao Tsuneda, Mahito Chiba, 2006 .

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

K. Hirao, T. Tsuneda, S. Yanagisawa, 2005 .

The higher-order Douglas–Kroll transformation

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2000 .

A new relativistic theory: a relativistic scheme by eliminating small components (RESC)

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 1999 .

Theoretical studies on sulfur and metal cation (Cu(II), Ni(II), Pd(II), and Pt(II))-containing artificial DNA.

K. Hirao, Y. Kitagawa, Y. Shigeta, 2009, The journal of physical chemistry. B.

A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

M. Aida, K. Hirao, M. Dupuis, 2002 .

Toward the complete range separation of non‐hybrid exchange–correlation functional

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2015, J. Comput. Chem..

Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry

K. Hirao, Y. Shigeta, Toru Matsui, 2012 .

A density functional study of van der Waals interactions

Kimihiko Hirao, Takao Tsuneda, Muneaki Kamiya, 2002 .

RECENT ADVANCES IN ELECTRONIC STRUCTURE THEORY

K. Hirao, H. Nakano, T. Tsuneda, 2002 .

The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions

K. Hirao, Daoling Peng, 2011 .

Relativistic electronic structure theory

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002, J. Comput. Chem..

Tunneling splitting in polyatomic molecules: Application to malonaldehyde

K. Hirao, Hiroki Nakamura, T. Taketsugu, 2003 .

Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies.

K. Hirao, M. Hada, B. Das, 2010, The Journal of chemical physics.

Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions

K. Hirao, Y. Shigeta, Toru Matsui, 2008 .

Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2000 .

An arbitrary order Douglas-Kroll method with polynomial cost.

Kimihiko Hirao, Daoling Peng, K. Hirao, 2009, The Journal of chemical physics.

Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

K. Hirao, Y. Shigeta, K. Yamashita, 2010 .

Chapter 3 – Complete active space valence bond (CASVB) method and its application to chemical reactions

K. Hirao, H. Nakano, Kazushi Sorakubo, 2002 .

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms.

K. Hirao, L. Gagliardi, J. Dyke, 2005, The Journal of chemical physics.

The generalized symmetry adapted cluster theory

K. Hirao, 1991 .

Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface.

K. Hirao, K. Yamashita, Jong-Won Song, 2020, The Journal of chemical physics.

Theoretical study of the valence π→π* excited states of polyacenes: Benzene and naphthalene

Kimihiko Hirao, Haruyuki Nakano, Tomohiro Hashimoto, 1996 .

A linear-scaling spectral-element method for computing electrostatic potentials.

Kimihiko Hirao, Mark A Watson, K. Hirao, 2008, The Journal of chemical physics.

Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals.

Kimihiko Hirao, Jong-Won Song, Hideo Sekino, 2008, The Journal of chemical physics.

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.

Kimihiko Hirao, Takahito Nakajima, Mark A Watson, 2008, The Journal of chemical physics.

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

K. Hirao, Maho Nakata, T. Nakajima, 2010, The Journal of chemical physics.

Iterative methods for the solution of large systems of linear equations

K. Hirao, 1989 .

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories†

K. Hirao, H. Nakatsuji, 1981 .

Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene

Yukio Kawashima, Kimihiko Hirao, Haruyuki Nakano, 1999 .

Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels.

K. Hirao, T. Nakajima, William Dawson, 2021, The journal of physical chemistry. A.

Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals.

K. Hirao, Jong-Won Song, B. Chan, 2021, The journal of physical chemistry. A.

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

Bun Chan, Kimihiko Hirao, Jong-Won Song, 2020, J. Comput. Chem..

Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study

K. Hirao, Y. Shigeta, Ryuma Sato, 2016 .

A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states

K. Hirao, T. Nakajima, M. Abe, 2002 .

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

K. Hirao, M. Dupuis, Y. Kawashima, 2002 .

Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO 1(π*←n) excitation

K. Hirao, M. Dupuis, Y. Kawashima, 2002 .

THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE. II

Kimihiko Hirao, Roland Lindh, Yoong-Kee Choe, 1999 .

Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface

K. Hirao, T. Taketsugu, N. Watanabe, 1999 .

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)

Mark S. Gordon, Kimihiko Hirao, Haruyuki Nakano, 1998 .

A complete active space valence bond (CASVB) method

Michel Dupuis, Kimihiko Hirao, Haruyuki Nakano, 1996 .

Cluster expansion of the wavefunction

Kimihiko Hirao, K. Hirao, 1987 .

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

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2006 .

A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method.

Kimihiko Hirao, Yoshihide Nakao, K. Hirao, 2004, The Journal of chemical physics.

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

The Sakigake and Suisei Encounters with comet Halley (GRL 13(8) 1986)

K. Hirao, T. Itoh, 1986 .

On Koopmans' theorem in density functional theory.

Kimihiko Hirao, Satoshi Suzuki, Jong-Won Song, 2010, The Journal of chemical physics.

Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17.

K. Hirao, M. Dupuis, A. Furuhama, 2006, The Journal of chemical physics.

An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2009, The Journal of chemical physics.

Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method.

Kimihiko Hirao, Hideo Sekino, Takao Tsuneda, 2005, The Journal of chemical physics.

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

Kimihiko Hirao, Rahul Kar, Jong-Won Song, 2013, J. Comput. Chem..

A NEW ONE-PARAMETER PROGRESSIVE COLLE-SALVETTI-TYPE CORRELATION FUNCTIONAL

Kimihiko Hirao, Takao Tsuneda, K. Hirao, 1999 .

Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).

K. Hirao, K. Yamashita, Jong-Won Song, 2012, The Journal of chemical physics.

Communication: a new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof).

K. Hirao, K. Yamashita, Jong-Won Song, 2011, The Journal of chemical physics.

A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer.

Kimihiko Hirao, Takao Tsuneda, K. Hirao, 2005, The Journal of chemical physics.

Solvation energies of ions and ionic transition states from studies of gas-phase ion–molecule reactions and equilibria

P. Kebarle, K. Hirao, S. Chowdhury, 1988 .

An improved Slater's transition state approximation.

K. Hirao, T. Nakajima, B. Chan, 2021, The Journal of chemical physics.

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2018, J. Comput. Chem..

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2008, The Journal of chemical physics.

Correlation functional in screened‐exchange density functional theory procedures

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2017, J. Comput. Chem..

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

K. Hirao, Y. Kawashima, 2017, The journal of physical chemistry. A.

Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)

Kimihiko Hirao, Jong-Won Song, K. Hirao, 2013 .

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

Kimihiko Hirao, Jong-Won Song, Daoling Peng, 2011, J. Comput. Chem..

An examination of density functional theories on isomerization energy calculations of organic molecules

Kimihiko Hirao, Jong-Won Song, Takao Tsuneda, 2011 .

Ab initio SCF MO calculation on model compounds of doped polyacetylene

K. Hirao, J. Tanaka, C. Tanaka, 1987 .

Relativistic Effects for Polarizabilities and Hyperpolarizabilities of Rare Gas Atoms

K. Hirao, T. Nakajima, 2001 .

A new relativistic scheme in Dirac–Kohn–Sham theory

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 1999 .

Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.

So Hirata, Toru Shiozaki, Kimihiko Hirao, 2007, The Journal of chemical physics.

A least-action variational method for determining tunneling paths in multidimensional system

K. Hirao, T. Taketsugu, 1997 .

A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

Parameter-free exchange functional

K. Hirao, T. Tsuneda, 2000 .

Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]

Kimihiko Hirao, Jong-Won Song, K. Hirao, 2018, J. Comput. Chem..

Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional.

K. Hirao, Jong-Won Song, 2015, The Journal of chemical physics.

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes.

K. Hirao, Michio Katouda, T. Nakajima, 2019, Journal of chemical theory and computation.

Efficient configuration selection scheme for vibrational second-order perturbation theory.

So Hirata, Kimihiko Hirao, S. Hirata, 2007, The Journal of chemical physics.

Regional self‐interaction correction of density functional theory

Kimihiko Hirao, Takao Tsuneda, Muneaki Kamiya, 2003, J. Comput. Chem..

Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO

K. Morokuma, K. Hirao, S. Kato, 1980 .

Multiresolution potential energy surfaces for vibrational state calculations

So Hirata, Kimihiko Hirao, S. Hirata, 2007 .

DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells

Kimihiko Hirao, Nobuaki Koga, Ahmed M. El-Nahas, 2018, Journal of Photochemistry and Photobiology A: Chemistry.

Electron-Enhanced Vibrational Spectroscopy: A Theoretical Approach

K. Hirao, Hiroharu Yui, T. Sawada, 2008, Analytical sciences : the international journal of the Japan Society for Analytical Chemistry.

A dual-level approach to density-functional theory.

K. Hirao, T. Nakajima, 2006, The Journal of chemical physics.

A transversing connection between density functionals

K. Hirao, T. Tsuneda, Muneaki Kamiya, 2001 .

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

K. Hirao, J. Simmie, N. Koga, 2015 .

On the coupling operator method

K. Hirao, 1974 .

General SCF operator satisfying correct variational condition

K. Hirao, H. Nakatsuji, 1973 .

Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states, ionized states, and electron attached states of formaldehyde by SAC and SAC–CI theories

K. Hirao, H. Nakatsuji, K. Ohta, 1981 .

Cluster expansion of the wavefunction. Ionization potentilals of benzene

K. Hirao, H. Kato, 1983 .

A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002 .

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies.

C. Stampfl, K. Hirao, K. Yoshizawa, 2019, Physical chemistry chemical physics : PCCP.

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

Kimihiko Hirao, Takao Tsuneda, Ayako Nakata, 2009, J. Comput. Chem..

Recent Advances in Relativistic Molecular Theory

K. Hirao, Y. Ishikawa, 2004 .

A reexamination of exchange energy functionals

Kimihiko Hirao, Takao Tsuneda, K. Hirao, 1999 .

A quasi-complete active space self-consistent field method

K. Hirao, H. Nakano, 2000 .

THEORETICAL STUDY OF ELECTRONIC AND GEOMETRIC STRUCTURES OF A SERIES OF LANTHANIDE TRIHALIDES LNX3 (LN = LA-LU; X = CL, F)

Takashi Tsuchiya, Kimihiko Hirao, Tetsuya Taketsugu, 1999 .

Ab initio potential energy surface for vibrational state calculations of H2CO

Kimihiko Hirao, Tetsuya Taketsugu, K. Hirao, 2003 .

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same‐spin correlations

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2016, J. Comput. Chem..

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

Kimihiko Hirao, Haruyuki Nakano, Ryuma Uchiyama, 2002, J. Comput. Chem..

On the performance of diagrammatic complete active space perturbation theory

K. Hirao, H. Nakano, J. Finley, 2000 .

Vibrational quasi-degenerate perturbation theory : applications to fermi resonance in CO 2 , H 2 CO , and C 6 H 6 w

S. Hirata, K. Hirao, K. Yagi, 2008 .

Ab initio vibrational state calculations with a quartic force field: Applications to H 2 CO, C 2 H 4 ,C H 3 OH, CH 3 CCH, and C 6 H 6

Michael W. Schmidt, M. Gordon, K. Hirao, 2004 .

Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction

Mark S. Gordon, Kimihiko Hirao, Tetsuya Taketsugu, 1998 .

Theoretical study of valence and Rydberg excited states of benzene revisited 1 Dedicated to Professo

K. Hirao, H. Nakano, T. Hashimoto, 1998 .

Kenichi Fukui (1918-1998)

K. Hirao, 1998, Science.

Pseudospectral approach to relativistic molecular theory.

K. Hirao, T. Nakajima, 2004, The Journal of chemical physics.

An Analysis of the Through-bond Interaction Using the Localized Molecular Orbitals. I. Interactions between Lone-pair Orbitals in Azines: Pyridazine, Pyrimidine, and Pyrazine

K. Hirao, A. Imamura, M. Ohsaku, 1978 .

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

K. Hirao, A. Imamura, 1979 .

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

K. Hirao, A. Imamura, H. Murata, 1979 .

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

K. Hirao, Hiroki Nakamura, T. Taketsugu, 2004 .

Long‐range corrected density functionals combined with local response dispersion: A promising method for weak interactions

Takeshi Sato, Kimihiko Hirao, Rahul Kar, 2013, J. Comput. Chem..

Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs.

K. Hirao, Y. Shigeta, Toru Matsui, 2010, Physical chemistry chemical physics : PCCP.

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

K. Hirao, Y. Shigeta, Takeshi Sato, 2009 .

New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors

K. Hirao, R. Harrison, Y. Ishikawa, 2007 .

A theoretical investigation on photocatalytic oxidation on the TiO2 surface.

K. Hirao, T. Tsuneda, Satoshi Suzuki, 2012, The Journal of chemical physics.

Quantal cumulant dynamics: general theory.

K. Hirao, Y. Shigeta, Hideaki Miyachi, 2006, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Quantum Theory in Terms of Cumulant Variables

K. Hirao, Y. Shigeta, Toru Matsui, 2009 .

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

K. Hirao, T. Nakajima, Yutaka Nakatsuka, 2010, The Journal of chemical physics.

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

Kimihiko Hirao, Haruyuki Nakano, Henryk A. Witek, 2003, J. Comput. Chem..

Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

K. Hirao, H. Nakano, H. Witek, 2003 .

THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE

Kimihiko Hirao, Yoong-Kee Choe, Haruyuki Nakano, 1998 .

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

K. Hirao, H. Teramae, H. Kato, 1984 .

Cluster expansion of the wavefunction. Structure of the closed‐shell orbital theory

Kimihiko Hirao, K. Hirao, H. Nakatsuji, 1978 .

Analytic gradient for the relativistic elimination of small components (RESCs) approach

K. Hirao, D. Fedorov, T. Nakajima, 2001 .

Adaptive density partitioning technique in the auxiliary plane wave method

K. Hirao, T. Nakajima, Yuki Kurashige, 2006 .

Theoretical study of the unusual potential energy curve of the A [sup 1] (cid:6) [sup +] state of AgH

K. Hirao, H. Witek, A. Viel, 2018 .

Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis.

K. Hirao, K. Yamashita, G. Giorgi, 2013, The Journal of chemical physics.

Recent Development of Relativistic Molecular Theory

K. Hirao, T. Nakajima, 2005 .

Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials

K. Hirao, Young‐Kyu Han, 2000 .

Van der Waals interactions studied by density functional theory

K. Hirao, T. Tsuneda, T. Sato, 2005 .

Vertical ionization potential benchmarks from Koopmans prediction of Kohn–Sham theory with long-range corrected (LC) functional

K. Hirao, Jong-Won Song, B. Chan, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Quantal cumulant dynamics II: An efficient time-reversible integrator

K. Hirao, Y. Shigeta, Hideaki Miyachi, 2007 .

The Douglas-Kroll-Hess approach.

K. Hirao, T. Nakajima, 2012, Chemical reviews.

Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions.

K. Hirao, T. Tsuneda, A. Nakata, 2011, The Journal of chemical physics.

On Koopmans' theorem in density functional theory.

K. Hirao, T. Tsuneda, Jong-Won Song, 2010, The Journal of chemical physics.

Third-order Douglas-Kroll ab initio model potential for actinide elements

K. Hirao, L. Seijo, T. Nakajima, 2002 .

The relativistic effect on energies of light elements: a RESC-BOP study

K. Hirao, T. Tsuneda, S. Yanagisawa, 2001 .

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes.

K. Hirao, Michio Katouda, T. Nakajima, 2016, Journal of the American Chemical Society.

Advanced Institute for Computational Science (AICS): Japanese national high-performance computing research institute and its 10-petaflops supercomputer “K”

Mitsuhisa Sato, Akinori Yonezawa, Tadashi Watanabe, 2011, 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC).

The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

K. Hirao, L. Seijo, T. Nakajima, 2001 .