List of works - Kimihiko Hirao

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

scientific article published on 31 January 2019

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

scientific article published in September 2005

A dual-level approach to density-functional theory

scientific article published in May 2006

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

scientific article published in November 2008

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

scientific article

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

scientific article

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

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

scientific article published on 26 August 2011

A theoretical investigation on photocatalytic oxidation on the TiO2 surface

scientific article published on 01 January 2012

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

scientific article published in April 2005

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

scientific article published on 01 March 2019

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

scientific article

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

scientific article published in April 2006

Active species for Ce(IV)-induced hydrolysis of phosphodiester linkage in cAMP and DNA

scientific article published on 01 January 2006

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

scientific article published on 01 October 2008

An arbitrary order Douglas-Kroll method with polynomial cost.

scientific article published in January 2009

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

scientific article published in October 2007

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

scientific article published on 01 October 2009

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

scientific article published in June 2008

Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers.

scientific article published on 15 February 2008

Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?

scientific article published on 01 May 2005

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

scientific article published in September 2016

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

scientific article published on 01 April 2010

Can the ebselen derivatives catalyze the isomerization of peroxynitrite to nitrate?

scientific article published in April 2003

Cluster expansion of the wavefunction. Pseudo-orbital theory applied to spin correlation

article published in 1977

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

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

scientific article published on 01 June 2013

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

scientific article published on 01 August 2011

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

scientific article published on 04 December 2020

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

scientific article published in November 2008

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

scientific article published on 7 December 2009

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

scientific article published in July 2007

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

scientific article published in June 2010

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

scientific article published in July 2015

Electron-enhanced vibrational spectroscopy: a theoretical approach

scientific article published on 01 January 2008

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

scientific article published on 01 May 2010

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

scientific article published on 28 February 2020

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

scientific article published in April 2006

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

scientific article published on 01 March 2007

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

scientific article published on 01 July 2006

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

scientific article published on 22 January 2016

Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals

scientific article published in April 2007

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

scientific article published in December 2012

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

scientific article published on 01 February 2006

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

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

scientific article published on 01 August 2019

Intruder state avoidance multireference Møller-Plesset perturbation theory.

scientific article

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

scientific article published on 01 July 2000

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

scientific article published on 01 July 2010

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

scientific article published in February 2008

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

scientific article published in April 2007

Long-range corrected density functional study on weakly bound systems: balanced descriptions of various types of molecular interactions

scientific article published in June 2007

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

scientific article published in October 2015

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

scientific article published on 01 August 2013

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

scientific article published on 8 January 2013

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

scientific article published in January 2007

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

scientific article published in March 2004

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

scientific article

Modified regional self-interaction correction method based on the pseudospectral method

scientific article published on 01 August 2010

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

scientific article published in February 2007

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

scientific article published on 8 May 2003

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

scientific article published in September 2003

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

scientific article published in June 2005

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

scientific article published in July 2008

On Koopmans' theorem in density functional theory.

scientific article published in November 2010

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

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

scientific article published on 01 January 2007

Pseudospectral approach to relativistic molecular theory.

scientific article

Quantal cumulant dynamics: general theory

scientific article published in December 2006

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

scientific article published on 01 September 2002

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

scientific article published on 06 September 2020

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

scientific article

Regional self-interaction correction of density functional theory.

scientific article published in October 2003

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

scientific article published on 8 November 2000

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

scientific article published on 8 July 2003

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

scientific article published on 01 September 2010

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

scientific article published on 01 January 2007

Relativistic electronic structure theory.

scientific article

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

scientific article published on 01 February 2010

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

scientific article published in June 2007

Self-interaction corrections in density functional theory.

scientific article

Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

scientific article published in October 2003

Simple and accurate method to evaluate tunneling splitting in polyatomic molecules

scientific article published on 01 March 2004

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

scientific article published on 15 February 2017

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

scientific article published in December 2011

Structural origin of copper ion containing artificial DNA: a density functional study.

scientific article published on December 2008

The Douglas-Kroll-Hess approach

scientific article published on 16 June 2011

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

scientific article published in June 2004

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

scientific article published in June 2004

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

scientific article published in December 2006

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

scientific article published on 17 June 2011

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

scientific article published in June 2007

Theoretical study of the energetics of the reactions of triplet dioxygen with hydroquinone, semiquinone, and their protonated forms: relation to the mechanism of superoxide generation in the respiratory chain.

scientific article published on 14 March 2007

Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2)).

scientific article published in October 2005

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

scientific article published in 2002

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

scientific article published in June 2006

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

scientific article published on 16 April 2015

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

scientific article published in February 2004

Toward the complete range separation of non-hybrid exchange-correlation functional.

scientific article

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

scientific article published in 2022

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

scientific article published in October 2008

List of works by Kimihiko Hirao

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

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

A dual-level approach to density-functional theory

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

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

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

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

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

A theoretical investigation on photocatalytic oxidation on the TiO2 surface

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

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

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

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

Active species for Ce(IV)-induced hydrolysis of phosphodiester linkage in cAMP and DNA

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

An arbitrary order Douglas-Kroll method with polynomial cost.

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

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

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

Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers.

Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?

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

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

Can the ebselen derivatives catalyze the isomerization of peroxynitrite to nitrate?

Cluster expansion of the wavefunction. Pseudo-orbital theory applied to spin correlation

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

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

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

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

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

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

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

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

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

Electron-enhanced vibrational spectroscopy: a theoretical approach

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

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

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

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

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

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

Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals

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

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

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

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

Intruder state avoidance multireference Møller-Plesset perturbation theory.

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

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

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

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

Long-range corrected density functional study on weakly bound systems: balanced descriptions of various types of molecular interactions

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

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

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

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

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

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

Modified regional self-interaction correction method based on the pseudospectral method

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

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

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

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

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

On Koopmans' theorem in density functional theory.

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

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

Pseudospectral approach to relativistic molecular theory.

Quantal cumulant dynamics: general theory

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

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

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

Regional self-interaction correction of density functional theory.

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

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

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

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

Relativistic electronic structure theory.

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