Kimihiko Hirao

Kimihiko Hirao's AcademicInfluence.com Rankings

Kimihiko Hirao

Chemistry

#2397

World Rank

#3300

Historical Rank

Quantum Chemistry

#28

World Rank

#28

Historical Rank

Physical Chemistry

#267

World Rank

#311

Historical Rank

chemistry Degrees

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Chemistry

Kimihiko Hirao's Degrees

PhD Chemistry University of Tokyo
Masters Chemistry University of Tokyo
Bachelors Chemistry University of Tokyo

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Kimihiko Hirao's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

A long-range correction scheme for generalized-gradient-approximation exchange functionals (2001) (1875)
A long-range-corrected time-dependent density functional theory. (2004) (1480)
Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory (1978) (543)
Multireference Møller-Plesset method (1992) (540)
On Koopmans' theorem in density functional theory. (2010) (312)
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems (1992) (262)
Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. (2005) (247)
Long-range corrected density functional calculations of chemical reactions: redetermination of parameter. (2007) (247)
A NEW ONE-PARAMETER PROGRESSIVE COLLE-SALVETTI-TYPE CORRELATION FUNCTIONAL (1999) (236)
The higher-order Douglas–Kroll transformation (2000) (226)
State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O (1993) (225)
A density functional study of van der Waals interactions (2002) (225)
On non-negativity of Fukui function indices (1999) (199)
Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction. (2007) (178)
Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. (2006) (177)
An investigation of density functionals: The first-row transition metal dimer calculations (2000) (176)
Intruder state avoidance multireference Møller–Plesset perturbation theory (2002) (171)
A generalization of the Davidson's method to large nonsymmetric eigenvalue problems (1982) (166)
The Douglas-Kroll-Hess approach. (2012) (156)
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6. (2004) (154)
Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. (2007) (150)
A density-functional study on pi-aromatic interaction: benzene dimer and naphthalene dimer. (2005) (150)
Multireference Møller–Plesset perturbation treatment of potential energy curve of N2 (1992) (150)
Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO (2000) (139)
General SCF operator satisfying correct variational condition (1973) (138)
Theoretical Study of the Q and B Bands of Free-Base, Magnesium, and Zinc Porphyrins, and Their Derivatives (1999) (129)
The calculation of higher-order energies in the many-body perturbation theory series (1985) (128)
Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation (2001) (127)
Theoretical study of the valence π→π* excited states of polyacenes: Benzene and naphthalene (1996) (120)
Theoretical study of the π→π* excited states of linear polyenes: The energy gap between 11Bu+ and 21Ag− states and their character (1998) (113)
Long‐range correction for density functional theory (2014) (113)
Mechanism of ferromagnetic coupling in copper(II)-gadolinium(III) complexes. (2004) (107)
A new relativistic theory: a relativistic scheme by eliminating small components (RESC) (1999) (103)
An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). (2007) (100)
Relativistic electronic structure theory (2002) (98)
A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals (2001) (98)
Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6. (2008) (97)
Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation (1977) (94)
Quasi‐degenerate perturbation theory with general multiconfiguration self‐consistent field reference functions (2002) (93)
A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study (1998) (91)
Multiresolution potential energy surfaces for vibrational state calculations (2007) (89)
Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics (2001) (88)
Blind test of density-functional-based methods on intermolecular interaction energies. (2016) (81)
A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm (2001) (79)
An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations. (2008) (78)
Tunneling splitting in polyatomic molecules: Application to malonaldehyde (2003) (78)
Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge (2001) (76)
A complete active space valence bond (CASVB) method (1996) (76)
On the coupling operator method (1974) (75)
Recent Advances in Relativistic Molecular Theory (2004) (75)
Cluster expansion of the wavefunction. Pseudo‐orbital theory based on the SAC expansion and its application to the spin density of open‐shell systems (1978) (75)
Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian (2003) (73)
Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP). (2008) (69)
Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. (2004) (69)
Study of low‐lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method (1995) (68)
Theoretical study of the excitation spectra of five‐membered ring compounds: Cyclopentadiene, furan, and pyrrole (1996) (67)
Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene (1999) (67)
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 (1981) (67)
Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 (2000) (66)
Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals. (2008) (64)
THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE. II (1999) (64)
A Theoretical study of ammonia polymers and cluster ions (1984) (64)
Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model (2002) (63)
Stability and structure of cluster ions in the gas phase: Carbon dioxide with Cl−, H3O+, HCO+2, and HCO+ (1986) (63)
Self-interaction corrections in density functional theory. (2014) (62)
A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems (2001) (62)
Transition state barrier height for the reaction H2CO→H2+CO studied by multireference Mo/ller–Plesset perturbation theory (1997) (61)
An arbitrary order Douglas-Kroll method with polynomial cost. (2009) (58)
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† (1981) (58)
Long‐range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies (2013) (56)
Multireference Møller–Plesset method with a complete active space configuration interaction reference function (2001) (56)
Simple and accurate method to evaluate tunneling splitting in polyatomic molecules. (2003) (55)
The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method (2004) (54)
Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation. (2010) (54)
Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. (2007) (54)
Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states (1981) (53)
Relativistic and correlated calculations on the ground and excited states of ThO (2003) (53)
Efficient configuration selection scheme for vibrational second-order perturbation theory. (2007) (51)
Identifying and removing intruder states in multireference Mo/ller–Plesset perturbation theory (2001) (51)
A new spin-polarized Colle-Salvetti-type correlation energy functional (1997) (51)
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- (1992) (51)
Communication: a new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue-Burke-Ernzerhof). (2011) (50)
A quasi-complete active space self-consistent field method (2000) (50)
Theoretical study of first-row transition metal oxide cations (2001) (49)
Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method (1970) (49)
Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions (2001) (49)
Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences (1973) (48)
A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors (2002) (47)
APPROACHES TO BIFURCATING REACTION PATH (1996) (47)
Theoretical study of bifurcating reaction paths (1997) (46)
Ab initio potential energy surface for vibrational state calculations of H2CO (2003) (45)
Direct cluster expansion method. Application to glyoxal (1983) (45)
Regional self‐interaction correction of density functional theory (2003) (44)
THEORETICAL STUDY OF ELECTRONIC AND GEOMETRIC STRUCTURES OF A SERIES OF LANTHANIDE TRIHALIDES LNX3 (LN = LA-LU; X = CL, F) (1999) (43)
Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) (1998) (43)
On the coupling strength in potential energy surfaces for vibrational calculations (2009) (43)
Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms (1972) (43)
A new relativistic scheme in Dirac–Kohn–Sham theory (1999) (42)
Density functional studies of UO22+ and AnF6 (An=U, Np, and Pu) using scalar-relativistic effective core potentials (2000) (42)
UTChem - A Program for ab initio Quantum Chemistry (2003) (42)
A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide (1999) (41)
THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE (1998) (41)
An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP). (2009) (41)
Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction (1998) (40)
Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17. (2006) (40)
Theoretical study on the structure and stability of hydrogen-ion clusters Hn+ and Hn− (n = 3, 5, 7, 9, 11, 13) (1983) (40)
Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach (2000) (39)
Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO (1980) (39)
Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects (2003) (39)
Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction. (2007) (38)
The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian. (2006) (38)
A four-index transformation in Dirac's four-component relativistic theory (2004) (38)
Multiple proton-transfer reactions in DNA base pairs by coordination of pt complex. (2007) (38)
Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH (2000) (37)
Theoretical study of valence and Rydberg excited states of benzene revisited 1 Dedicated to Professo (1998) (37)
Ab initio calculation of hyperfine splitting constants of molecules (1980) (37)
An accurate computational determination of the relative stabilities and structures of small carbonium ions (1984) (37)
Abinitio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering (1984) (36)
A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution. (2005) (36)
Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules. (2006) (36)
Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method (2007) (36)
A new analytic form of ab initio potential energy function: An application to H2O (2002) (35)
Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies (2002) (35)
Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane. (2006) (35)
Cluster expansion of the wavefunction. Structure of the closed‐shell orbital theory (1978) (34)
Water cluster anions studied by the long-range corrected density functional theory. (2008) (34)
Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites (2004) (34)
Photodissociation of alkyl and aryl iodides and effect of fluorination: Analysis of proposed mechanisms and vertical excitations by spin–orbit ab initio study (2002) (34)
Relativistic Effects for Polarizabilities and Hyperpolarizabilities of Rare Gas Atoms (2001) (33)
Analytic gradient for the relativistic elimination of small components (RESCs) approach (2001) (33)
A COMPLETE ACTIVE SPACE VALENCE BOND METHOD WITH NONORTHOGONAL ORBITALS (1997) (33)
Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs. (2010) (32)
Improved virtual orbitals in the extended basis function space (1977) (32)
Comment on Dunning's correlation-consistent basis sets (1995) (32)
Long-range corrected time-dependent density functional study on fluorescence of 4,4'-dimethylaminobenzonitrile. (2007) (31)
A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2) (2002) (31)
Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends? (2005) (31)
Third-order Douglas-Kroll ab initio model potential for actinide elements (2002) (31)
Quantal cumulant dynamics: general theory. (2006) (31)
Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications (1997) (30)
A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH (2003) (30)
Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study. (2010) (30)
Cluster expansion of the wavefunction (1987) (30)
Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory (1999) (29)
Parameter-free exchange functional (2000) (28)
Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study (2006) (28)
Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms `yes!' (2000) (28)
Investigation of the use of density functionals in second‐ and third‐row transition metal dimer calculations (2001) (27)
From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes. (2016) (27)
Computational studies of satellite peaks of the inner-valence ionization of C2H4, C2H2 and H2S using the SAC CI method (1989) (27)
A dual-level approach to density-functional theory. (2006) (26)
Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde (2004) (26)
Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel (2006) (26)
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems (2003) (26)
Quantum and classical vibrational relaxation dynamics of N‐methylacetamide on ab initio potential energy surfaces (2008) (26)
Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies. (2010) (26)
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 (2002) (26)
A CASCI-MRMP method based on Kohn—Sham orbitals (2002) (25)
An Analysis of the Through-bond Interaction Using the Localized Molecular Orbitals. I. Interactions between Lone-pair Orbitals in Azines: Pyridazine, Pyrimidine, and Pyrazine (1978) (25)
Theoretical study of the low-lying electronic states of XeO and XeS (1998) (25)
Theoretical study of CH4 photodissociation on the Pt(111) surface (1997) (25)
On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au2 (2000) (25)
An examination of density functional theories on isomerization energy calculations of organic molecules (2011) (25)
A theoretical study on the dipole moment of N2O and the weakly bound complexes formed by N2O (1991) (24)
An approximate second-order Møller–Plesset perturbation approach for large molecular calculations (2006) (24)
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 (1989) (24)
First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair. (2009) (24)
New algorithm for electron repulsion integrals oriented to the general contraction scheme (2000) (23)
Pseudospectral approach to relativistic molecular theory. (2004) (23)
Theoretical study on the gas-phase solvation of the proton by methanol and dimethyl ether (1982) (23)
Communication: Singularity-free hybrid functional with a Gaussian-attenuating exact exchange in a plane-wave basis. (2013) (23)
Cluster expansion of the wavefunction. The open‐shell orbital theory including electron correlation (1978) (23)
Theoretical study on the stability and the structure (1978) (23)
Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-. (2008) (22)
Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method. (2008) (22)
BINDING ENERGIES AND ELECTRONIC STRUCTURES OF CU+(OH2)N AND CU+(NH3)N (N =1-4) : ANOMALY OF THE TWO LIGAND CU+ COMPLEXES (1999) (22)
Advanced Institute for Computational Science (AICS): Japanese national high-performance computing research institute and its 10-petaflops supercomputer “K” (2011) (22)
Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. (2007) (22)
Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study (2000) (22)
Theoretical study of ammonia activation by M+ (M=Sc, Ni, Cu) (1999) (21)
Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers. (2008) (21)
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. (2005) (20)
A reexamination of exchange energy functionals (1999) (20)
Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated Dinitrogen Activated by Zr Binuclear Complexes ([(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2)) (2005) (20)
Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis (2006) (20)
A theoretical investigation on photocatalytic oxidation on the TiO2 surface. (2012) (20)
A THEORETICAL STUDY ON 2-HYDROXYPYRAZINE AND 2,3-DIHYDROXYPYRAZINE : TAUTOMERISM, INTRAMOLECULAR HYDROGEN BOND, SOLVENT EFFECTS (1999) (20)
A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method. (2004) (20)
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 (1989) (20)
Theoretical investigation of adsorption of organic molecules onto Fe(110) surface (2005) (20)
A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states (2002) (20)
The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian (2001) (20)
Acetalization and thioacetalization of cabonyl compounds: A case study based on global and local electrophilicity descriptors (2006) (19)
Dynamic reaction path study of SiH4+F−→SiH4F− and the Berry pseudorotation with valley–ridge inflection (1998) (19)
A transversing connection between density functionals (2001) (19)
DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells (2018) (18)
Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex (2002) (18)
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 (2002) (18)
SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O (1991) (18)
The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study. (2004) (18)
An efficient state-specific scheme of time-dependent density functional theory (2006) (18)
Theoretical study on the structure and stability of X−(CH3CN)n (X = F and Cl, n = 1,2,3,4) clusters (1981) (18)
Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products (2009) (18)
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 (2004) (18)
Cluster expansion of the wavefunction. Comparison with full CI results (1983) (17)
Modified regional self-interaction correction method based on the pseudospectral method. (2010) (17)
New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors (2007) (17)
Differences and similarities in the reactivity of peroxynitrite anion and peroxynitrous acid with ebselen. A theoretical study (2003) (17)
Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study (2005) (17)
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 (1979) (16)
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 (2009) (16)
The hydrogen abstraction reactions: a multireference Møller–Plesset perturbation (MRMP) theory study (2000) (16)
How to resolve the orbital ambiguity to obtain the orbital set which is stable to an excitation (1974) (16)
Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]. (2015) (16)
A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation (2020) (16)
Different bases for different correlation effects: multireference Møller–Plesset perturbation theory in the extended basis function space (1999) (16)
Theoretical study of the gas-phase interaction between a chloride ion and a solvent molecule (1982) (16)
Kinetic and theoretical studies on the mechanism of alkaline hydrolysis of DNA. (2000) (16)
Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12) (2013) (15)
Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions. (2011) (15)
The generalized symmetry adapted cluster theory (1991) (15)
A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept (2001) (15)
Theoretical study on the stability and structure of H+(HCN)n and M+(CH3CN)n (M+ = H+, Li+, and Na+) clusters (1982) (15)
Activity of comet Halley Observed in the Ultraviolet (GRL 13(8) 1986) (1986) (14)
A Correlation Between Proton Affinities and Intramolecular Hydrogen Bonds in Bifunctional Organic Compounds (1992) (14)
Dipole moments of 2Σ and 2Π states of CN radical at different internuclear distances via Fock space multi-reference coupled cluster linear response approach (2001) (14)
Quantal cumulant dynamics II: An efficient time-reversible integrator (2007) (14)
A semiempirical long‐range corrected exchange correlation functional including a short‐range Gaussian attenuation (LCgau‐B97) (2011) (14)
Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface (1999) (14)
Theoretical study of the unusual potential energy curve of the A 1Σ+ state of AgH (2002) (14)
On the ground-state spectroscopic constants of Tl2 (2000) (14)
A third-order Douglas-Kroll ab initio model potential for the lanthanides (2002) (14)
Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals (2020) (14)
SAC‐CI calculations of the electron affinity of SO2 (1985) (14)
Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy. (2017) (14)
A least-action variational method for determining tunneling paths in multidimensional system (1997) (14)
Complexation of Li+and Cu+with HX (X = F, Cl, OH, SH, NH2, and PH2) Molecules by B3LYP and CCSD(T) Methods (2000) (14)
Enhancement of the Stimulated Raman Scattering of Benzene−Toluene Mixtures under Strong Excitation Condition in the Liquid Phase (2003) (14)
Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism (2004) (13)
Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions (2008) (13)
A theoretical study on the structures and stabilities of protonated hydrogen sulfide: hydrogen sulfide clusters (1985) (13)
Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. (2020) (13)
Molecular orbital calculations on the nitrogen nuclear spin-spin coupling constants (1975) (13)
Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian. (2010) (13)
Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions (2010) (13)
A linear-scaling spectral-element method for computing electrostatic potentials. (2008) (13)
Erratum: “An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)” [J. Chem. Phys. 127, 154109 (2007)] (2009) (13)
Recent advances in ab initio, density functional theory, and relativistic electronic structure theory (2005) (13)
Adsorption of small molecules in zeolites: A local hard-soft acid-base approach (2003) (13)
The Electronic Structures of trans and cis Isomers of Some Halogenoethylenes (1971) (13)
Direct ab initio molecular dynamics study of CH3++Benzene (2004) (12)
Research activities of the theoretical chemistry group at the University of Tokyo (2001) (12)
Stability of multiply charged anions of lanthanide hexafluorides LnF62− and LnF63− (Ln=Ce to Lu) (2001) (12)
A dual‐level state‐specific time‐dependent density‐functional theory (2008) (12)
Full CI and SAC CI calculations for ionized states, electron-attached states and triplet excited states of H2O (1984) (12)
Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory (2001) (12)
A theoretical study of the structure and stability of H+(CO)n, H+(N2)n, and H+(O2)n clusters (n = 1-6) (1981) (12)
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 (1979) (12)
Vacuum UV Photoabsorption Spectra of Silane and Disilane: Molecular Orbital Calculation of Electronic States (1989) (11)
New monochromatic muon beam channel using two body decay K+ → μ+v at rest in a production target (1992) (11)
A quantitative analysis of the through-space and the through-bond interactions between lone-pairs in azines: pyridazine, pyrimidine and pyrazine (1979) (11)
Substituent effects on chloronium-ion intermediates (1988) (11)
Ab initio molecular orbital calculation on the rotational isomerism of 1,2-dichloroethane and 1-chloropropane (1986) (11)
An ab initio study of excited states of U and UF (2003) (11)
Cluster expansion of the wavefunction. Ionization potentilals of benzene (1983) (11)
Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values (2009) (11)
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. (2019) (11)
Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials (2000) (11)
Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase. (2015) (11)
Influence of isomorphous substitution on acidity of zeolites: ab initio and density functional studies (2001) (11)
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. (2007) (11)
Can the ebselen derivatives catalyze the isomerization of peroxynitrite to nitrate? (2003) (10)
Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. (2021) (10)
A theoretical study of catalytic hydration reactions of ethylene (2000) (10)
Structural origin of copper ion containing artificial DNA: a density functional study. (2008) (10)
Theoretical study on the gas-phase solvation of acetone and dimethylsulfoxide toward the proton (1983) (10)
Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions (2000) (10)
Correlation functional in screened‐exchange density functional theory procedures (2017) (10)
The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions† (2004) (10)
Theoretical studies on sulfur and metal cation (Cu(II), Ni(II), Pd(II), and Pt(II))-containing artificial DNA. (2009) (10)
Ab initio MO study of the Jahn—Teller distortion of the borazine and benzene cations (1983) (9)
A Theoretical Study on the Reaction Mechanism of the Gas-Phase Decomposition of NO by NH3+and NH4+ (2000) (9)
Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations. (2020) (9)
What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study (2014) (9)
Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies (2001) (9)
Adaptive density partitioning technique in the auxiliary plane wave method (2006) (9)
Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh). (2012) (9)
ANALYTIC ENERGY GRADIENTS FOR SECOND-ORDER MULTIREFERENCE PERTURBATION THEORY (1999) (9)
The relativistic effect on energies of light elements: a RESC-BOP study (2001) (9)
Recent Development of Relativistic Molecular Theory (2005) (9)
Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory (2007) (9)
LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN (2006) (9)
Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian (2008) (9)
Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method. (2010) (8)
The effect of spin-orbit coupling on fast neutral chemical reaction O(3P)+CH3-->CH3O. (2004) (8)
Solvation energies of ions and ionic transition states from studies of gas-phase ion–molecule reactions and equilibria (1988) (8)
An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations (2011) (8)
Long‐range corrected density functionals combined with local response dispersion: A promising method for weak interactions (2013) (8)
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations (2003) (7)
Theoretical study of structure and stability of h+x (h2)n clusters (1981) (7)
Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces (1998) (7)
Active Species for Ce(IV)-Induced Hydrolysis of Phosphodiester Linkage in cAMP AND DNA (2006) (7)
Vibrational quasi-degenerate perturbation theory : applications to fermi resonance in CO 2 , H 2 CO , and C 6 H 6 w (2008) (7)
RECENT ADVANCES IN ELECTRONIC STRUCTURE THEORY (2002) (7)
Toward the complete range separation of non‐hybrid exchange–correlation functional (2015) (6)
The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method (2018) (6)
Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach (2003) (6)
A New Mechanism for the First Carbon—Carbon Bond Formation in the MTG Process: A Theoretical Study (1998) (6)
On the performance of diagrammatic complete active space perturbation theory (2000) (6)
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 (2015) (6)
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 (1980) (6)
Chapter 3 – Complete active space valence bond (CASVB) method and its application to chemical reactions (2002) (6)
Complete active space valence bond method applied to chemical reactions 1 Dedicated to Professor Kei (1999) (6)
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. (2020) (6)
Multireference Møller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals (2000) (6)
SAC CI calculations of the electron affinity of HCO (1987) (6)
Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion: Comparison with Their Ebselen Analogues (2003) (6)
Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same‐spin correlations (2016) (6)
Semi-empirical Localized MO Calculations of Saturated Carbocyclic and Heterocyclic Compounds (1975) (6)
Analytic derivative theory based on the Hellmann-Feynman theorem (1992) (6)
Modified regional self‐interaction corrected time‐dependent density functional theory for core excited‐state calculations (2009) (5)
Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene-p-chloranil. (2011) (5)
Contracted or uncontracted polarization functions? Comment on Dunning's correlation-consistent basis sets (1997) (5)
Molecular Integrals in the Equation of a Correlated Electronic Wave Function Including Interparticle Distances (1993) (5)
Electron-enhanced vibrational spectroscopy: a theoretical approach. (2008) (5)
Quantum Theory in Terms of Cumulant Variables (2009) (5)
Molecules relevant for organic photovoltaics: a range-separated density functional study (2015) (5)
Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term. (2019) (5)
Theoretical study on the Jahn—Teller distortion of π- and n-cations of s-triazine (1982) (5)
Low background measurement in CANDLES-III for studying the neutrinoless double beta decay of Ca48 (2020) (5)
Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite (1997) (5)
The Sakigake and Suisei Encounters with comet Halley (GRL 13(8) 1986) (1986) (5)
Second-order many-body perturbation theory with non-canonical and non-orthogonal orbitals (2000) (5)
Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional. (2015) (5)
Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings (1999) (5)
The Ab Initio Analytical Approach of Vibronic Quantities: Application to Inorganic Stereochemistry (2003) (5)
Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. (2010) (5)
Structure and stability of H−(NH3) and H−(NH3)2 (1987) (4)
Ab initio SCF MO calculation on model compounds of doped polyacetylene (1987) (4)
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels. (2021) (4)
Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study (2016) (4)
Recent Progress in Relativistic Electronic Structure Theory (2004) (4)
Recent Advances in Multireference-Based Perturbation Theory (2003) (4)
Structure and Vibrational Analysis of Protonated Ethane C2H7 (1993) (4)
Theoretical study of the reaction XY4 = XY3+Y, where X = C, Si, Ge, Sn, Pb and Y = CH3, C2H5 (2002) (4)
An improved Slater's transition state approximation. (2021) (4)
Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect (2014) (4)
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. (2006) (4)
Reactivity of [1,2-Benzisotellurazol-3(2H)-one] with Peroxynitrous Acid: Comparison with Ebselen Analogues (2003) (4)
The laser Isotope separation (LIS) methods for the enrichment of 48Ca. (2020) (4)
Structure and stability of Na6Pb clusters (2000) (3)
A dual-level approach to four-component relativistic density-functional theory (2011) (3)
Long-range corrected density functional theory with linearly-scaled HF exchange (2015) (3)
Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)] (2018) (3)
Erratum: “An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations” [J. Chem. Phys. 129, 164309 (2008)] (2010) (3)
Relativistic coupled-cluster calculations of parity nonconservation in Ba+ by the sum-over-states approach. (2007) (3)
Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF (2003) (3)
INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (2005) (2)
The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions (2011) (2)
Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies. (2019) (2)
The K computer: user-friendly. (2012) (2)
Calculation of Directly-Bonded Nuclear Spin-Spin Coupling Constants with Localized Orbitals (1977) (2)
Vertical ionization potential benchmarks from Koopmans prediction of Kohn–Sham theory with long-range corrected (LC) functional (2022) (2)
A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals (2003) (2)
Muonic X-Ray Measurement for the Nuclear Charge Distribution: the Case of Stable Palladium Isotopes (2022) (2)
Molecular application of the generalized symmetry adapted cluster theory (1993) (2)
Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets. (2017) (2)
New Keys for Old Keywords. Case Studies within the Updated Paradigms of the Hybridization and Aromaticity (2005) (2)
The Spin Hamiltonian Effective Approach to the Vibronic Effects–Selected Cases (2003) (2)
Iterative methods for the solution of large systems of linear equations (1989) (1)
Development of the laser isotope separation method to study for the neutrino-less double beta decay of 48Ca (2022) (1)
Regiospecific Nitration of Quinoline and Isoquinoline through the Reissert Compounds (1992) (1)
Theoretical Study of the p " p * Excited States of Linear Polyenes: The Energy (1998) (1)
Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation (2020) (1)
Recent Advances in Multireference Møller-Plesset Method (1999) (1)
Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP+LRD Method. (2019) (1)
Theoretical study of the unusual potential energy curve of the A [sup 1] (cid:6) [sup +] state of AgH (2018) (1)
Tottoriblennius hiraoi, a New Genus and Species of Miocene Blennioid Fish from Tottori Prefecture, Japan (2007) (1)
The Suisei/Sakigake (Planet-A/MS-T5) missions. (1986) (1)
Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems: CO adsorption on Cu(111) surface. (2020) (1)
Theoretical insights into the thiol reductase activity of ebtellur (2009) (1)
Contracted polarization functions for B to Ar (1997) (1)
Partner Orbitals in Hartree-Fock Theory (1980) (1)
Multidimensional Tunneling Dynamics on HSiOH Cis-Trans Isomerization Using ab initio Potential Energy Surface (2000) (1)
Theoretical Investigations on How to Reproduce d-π Bonds : Transition-Metal Cation-Benzene Complex Calculations (2009) (1)
Kenichi Fukui (1918-1998) (1998) (1)
Search for right-handed currents in the decay chain K^{+}?^{+}?, ^{+}?e^{+}?? (1992) (1)
Electronic Structure Theory (1998) (1)
Higher-order transition state approximation. (2022) (1)
Photoelectron Spectra of Re(CO)5 X (X= Cl, Br and I): CASPT2, SAC-CI and DFT Study (2006) (0)
Long-range corrected time-dependent density functional theory with spin-orbit couplings (2011) (0)
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)). (2005) (0)
A TRANSVERSING PHYSICAL CONNECTION BETWEEN KINETIC, EXCHANGE, AND CORRELATION FUNCTIONALS (2002) (0)
Hydride-Transfer Reactions. Temperature Dependence of Rate Constants for i-C3H+ 7 + HC(CH3)3 = C3H8 + C(CH3)+ 3. Clusters of i-C3H+ 7 and t-C4H+ 9 with Propane and Isobutane. (1989) (0)
SUBSTITUTION EFFECT ON FORMALDEHYDE PHOTOCHEMISTRY. POTENTIAL SURFACE CHARACTERISTICS OF FLUOROFORMALDEHYDE (1980) (0)
Chapter 16 Computational Chemistry Research Unit 16 . 1 Members (2017) (0)
On the simple energy relation between the RHF, UHF and closed-shell SCF methods (1980) (0)
Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry (2012) (0)
Time-Dependent Density Functional Theory (2018) (0)
Adsorption of Small Molecules in Zeolites: A Local Hard—Soft Acid—Base Approach. (2003) (0)
Structure and Stability of H-(NH3) and H-(NH3)2. (1987) (0)
Correction. Theoretical Study of the Reactions of Pendacoordinated Trigonal-Bipyramidal Compounds: PH5,PF5,PF4H, PF3H2, PF4CH3, PF3(CH3)2, P(O2C2H4)H3, P(OC3H6)H3, and PO5H4- (1992) (0)
Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long‐Range‐Corrected Density Functional Theory (2011) (0)
Infrared studies of terpenoid compounds. Part IV. Correlation of acidity and intramolecular hydrogen bonding for γ-hydroxy carboxylic acids (1967) (0)
Electronic structure and UV absorption spectra of metal-mediate DNA: an approach from theoretical chemistry. (2009) (0)
THEORETICAL STUDY OF THE JAHN-TELLER DISTORTION OF Π- AND N-CATIONS OF S-TRIAZINE (1982) (0)
The core ionization energies calculated by delta SCF and Slater's transition state theory. (2023) (0)
Search for right-handed currents in the decay chain of K+?+?, +?e+?e? (1994) (0)
The energy optimized configurations of Be18 and Be20 clusters and the effect of He atom in these clusters (1984) (0)
Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase B (2015) (0)
Integral dependent spin couplings in symmetry-adapted cluster (SAC) calculations (1987) (0)
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 (2005) (0)
Metal-assisted proton transfer reaction in base pairs. (2007) (0)
A New Era of Computational Chemistry through Petascale Computing (2010) (0)
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 RAD (1979) (0)
A new hybrid DFT functional- Accurate description of response properties and van der Waals interactions (2006) (0)
The Study of Nitrogen‐Containing Heterocyclic Compounds. Part 11. Regiospecific Nitration of Quinoline and Isoquinoline Through the Reissert Compounds. (1993) (0)
Is charge-transfer excitation through a polyalkane single-bond chain an intramolecular charge-transfer?: EOM-CCSD and LC-BOP study (2022) (0)
Molecular Symmetry and Transition State (2019) (0)
Regular article Theoretical study of the valence p fi p* excited states of polyacenes: anthracene and naphthacene* (1998) (0)
A Theoretical Study on the Catalysis of Cu-Exchanged Zeolite for the Decomposition of Nitric Oxide. (1999) (0)
Miocene shallow marine fish fossils from Miyanoshita, Tottori City, Southwest Japan(Photo) (2012) (0)
The next-generation supercomputer project and a plan for the advanced institute for computational science (2010) (0)
Impact of Vth interference suppression using a novel Poly Si shield on FLASH memories. (2005) (0)
Search for right-handed currents in the decay chain of K$^{+}$ --> $\mu^{+}\nu_{\mu}$, $\mu^{+}$ --> e$^{+}\nu_{e}\overline{\nu}_{\mu}$ (1993) (0)
Theoretical Study of the p a p * Excited States of Linear Polyenes : The Energy Gap Between 11 B + and 21 A y States andu g Their Character (1997) (0)
1 P 108 Linear-scaling formation of the Kohn-Sham Hamiltonian : application to the calculation of molecular properties in large molecules (2004) (0)

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Riken
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