S. Kato

发表

An ab initio analysis of medium perturbation on molecular polarizabilities

A. Morita, S. Kato, 1999 .

MOLECULAR ORBITAL CALCULATION OF THE ELECTRONIC STRUCTURE OF BORANE CARBONYL

K. Fukui, S. Kato, H. Fujimoto, 1974 .

Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: molecular dynamics simulation study with charge response kernel by second order Møller-Plesset perturbation method.

S. Kato, Miho Isegawa, 2007, The Journal of chemical physics.

A molecular orbital approach to the fragmentation of the acetaldehyde cation radical

K. Fukui, K. Yamashita, T. Yamabe, 1978 .

Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach

F. Hirata, S. Kato, T. Ishida, 1999 .

Ab initio calculation of the transition state for the Cope rearrangement

E. Davidson, K. Morokuma, Y. Osamura, 1984 .

Electrons in Molecular Liquids

S. Kato, 1998 .

Ab initio UHF and UHF NO CI approaches for quasi-degenerate systems: methylene peroxide (CH2OO)

K. Morokuma, S. Iwata, S. Yabushita, 1980 .

Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species

S. Kato, Akihiro Morita and, 1997 .

A theoretical study on the mechanism of internal conversion of S1 benzene

S. Kato, 1988 .

Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2005 .

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

Noriyuki Minezawa, S. Kato, 2007, The Journal of chemical physics.

A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids.

H. Nakano, S. Kato, Takeshi Yamamoto, 2010, The Journal of chemical physics.

The RISM-SCF/MCSCF Approach for Chemical Processes in Solutions

S. Ten-no, F. Hirata, Hirofumi Sato, 2001 .

Electronic relaxation dynamics of Ni2+-ion aqueous solution: molecular-dynamics simulation.

A. Morita, S. Kato, S. Iuchi, 2005, The Journal of chemical physics.

Molecular Dynamics Simulation with the Charge Response Kernel: Vibrational Spectra of Liquid Water and N-Methylacetamide in Aqueous Solution

S. Kato, S. Iuchi, A. Morita, 2002 .

In-Plane Vibrational Modes of Guanine from an ab Initio MO Calculation

K. Morokuma, Y. Nishimura, M. Tsuboi, 1985 .

A theoretical study of the potential energy surface for the reaction OH+CO→CO2+H

S. Kato, M. Aoyagi, 1988 .

An MO Study on the Hydrogen Bond System of H2O–HF

K. Fukui, S. Kato, H. Fujimoto, 1975 .

A theoretical study on the mechanism of charge transfer state formation of 4‐(N,N‐dimethylamino)benzonitrile in an aqueous solution

S. Kato, Yoshiaki Amatatsu, 1990 .

A spectroscopic and theoretical analysis of the internal rotation bands appearing in the S1-S0 transition of phenylsilane

H. Ishikawa, S. Kato, O. Kajimoto, 1993 .

A theoretical study of unimolecular reactions of vinyl fluoride. Potential surface characteristics and their mechanistic implications

K. Morokuma, S. Kato, 1981 .

An MO-theoretical calculation of solvent effect upon the NH3 + HF = NH4F reaction

K. Fukui, S. Kato, H. Fujimoto, 1973 .

Geometry optimization of the ring-opened oxirane diradical: mechanism of the addition reaction of the triplet oxygen atom to olefins

K. Morokuma, S. Yabushita, S. Kato, 1980 .

Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO

S. Kato, Takeshi Yamamoto, 2000 .

Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

S. Kato, Takeshi Yamamoto, 1997 .

Intramolecular vibrational energy redistribution in CHCl3: A theoretical analysis

S. Kato, 1985 .

Ab initio MO calculation of force constants and dipole derivatives for the formamide dimer. An estimation of hydrogen-bond force constants

K. Morokuma, M. Wójcik, M. Tsuboi, 1983 .

Force constants of trans and cis N-methylformamide from Ab initio SCF MO calculations

K. Morokuma, M. Tsuboi, S. Kato, 1981 .

Ab initio MO calculation of force constants and dipole derivatives for formamide

K. Morokuma, M. Tsuboi, S. Kato, 1980 .

A time-dependent approach to the nonradiative decay of polyatomic molecule: S1 to S0 transition of H2CO

S. Kato, T. Nakajima, 1996 .

An ab initio MO Study of the Hydrogen Bond in NH3·HF

K. Fukui, S. Kato, H. Fujimoto, 1973 .

State resolved reaction rates of the spin-forbidden predissociation of N2O: A quantum dynamics study of the rotational effect

Hisao Nakamura, S. Kato, 2000 .

GEOMETRIES AND ENERGIES OF NITROBENZENE STUDIED BY CAS-SCF CALCULATIONS

Hirofumi Sato, N. Hirota, M. Terazima, 1997 .

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

Toshifumi Mori, S. Kato, 2007 .

Ab initio study of m-benzoquinodimethane

E. Davidson, K. Morokuma, S. Kato, 1983 .

Potential energy surfaces and dynamics of Ni2+ ion aqueous solution: molecular dynamics simulation of the electronic absorption spectrum.

A. Morita, S. Kato, S. Iuchi, 2004, The Journal of chemical physics.

Reaction Dynamics of Charge-Transfer State Formation of 4-(N,N-Dimethylamino)Benzonitrile in a Methanol Solution - Theoretical Analyses

K. Ando, S. Hayashi, S. Kato, 1995 .

A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ab initio potential energy surface and its empirical valence bond model.

S. Hayashi, S. Kato, K. Ando, 2011, Physical chemistry chemical physics : PCCP.

Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphthol in acetonitrile solvent: RISM-SCF and MRMP approach

S. Kato, Shohei Yamazaki, 2004 .

Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

Fumio Hirata, Hirofumi Sato, Shigeki Kato, 1996 .

Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution

Fumio Hirata, Seiichiro Ten-no, Shigeki Kato, 1994 .

Monte Carlo simulations for the interactions of metal complexes with the silicate sheets of a clay: comparison of binding states between tris(1,10-phenanthroline)metal(II) and tris(2,2'-bipyridyl)metal(II) chelates

A. Yamagishi, S. Kato, Hisako Sato, 1992 .

In-plane vibrational modes in the uracil molecule from an ab initio MO calculation

K. Morokuma, Y. Nishimura, M. Tsuboi, 1981 .

Theoretical studies on racemic adsorption of tris(1,10-phenanthroline)metal(II) by a clay: Monte Carlo simulations

A. Yamagishi, S. Kato, Hisako Sato, 1992 .

Theoretical studies on the interactions between a metal complex and a clay.

A. Yamagishi, S. Kato, Hisako Sato, 1991 .

Ab initio SCF MO study on the force field of amides

K. Morokuma, M. Tsuboi, S. Kato, 1986 .

Vibrational analysis of ethylamines: trans and gauche forms

Keiji Morokuma, Shigeki Kato, Mitsuo Tasumi, 1983 .

Ab initio study on cyanamide and isocyanamide

K. Morokuma, M. Tsuboi, S. Kato, 1982 .

Proton transfer in phenol–amine complexes: Phenol electronic effects on free energy profile in solution

Shigeki Kato, Shinji Aono, S. Kato, 2010, J. Comput. Chem..

Potential Energy Characteristics for Chemical Reactions

K. Morokuma, S. Kato, 1981 .

Vibrational relaxation of azide ion in water: The role of intramolecular charge fluctuation and solvent-induced vibrational coupling

A. Morita, S. Kato, 1998 .

Reaction ergodography. Methane-tritium reaction

Kenichi Fukui, Shigeki Kato, K. Fukui, 1976 .

Locating the lowest free-energy point on conical intersection in polar solvent: reference interaction site model self-consistent field study of ethylene and CH2NH2(+).

S. Kato, Shohei Yamazaki, 2005, The Journal of chemical physics.

Ab initio potential surfaces for the atomic oxygen(1D) + methane reaction

S. Koda, S. Kato, H. Arai, 1994 .

Dielectric relaxation dynamics of water and methanol solutions associated with the ionization of N,N-dimethylaniline : theoretical analyses

K. Ando, S. Kato, 1991 .

An Ab Initio Molecular Orbital Study on the Conformations of Bicyclo[3.1.0]hexane Derivatives

R. Okazaki, S. Kato, J. Niwa, 1988 .

Highly stereoselective reactions of carbanions of dithiabicyclo[3.1.0]hexane derivatives

R. Okazaki, S. Kato, T. Akiyama, 1987 .

Ab initio calculations of the a 3Π–b 3Σ− transition of CH+

K. Morokuma, S. Sakai, S. Kato, 1980 .

Highly Stereoselective Reactions of Carbanions of Dithiabicyclo(3.1.0)hexane Derivatives.

R. Okazaki, S. Kato, T. Akiyama, 1987 .

Molecular orbital calculations of the electronic structure of borazane

K. Fukui, S. Kato, H. Fujimoto, 1974 .

Potential energy characteristics and energy partitioning in chemical reactions: Abinitio MO study of four‐centered elimination reaction CH3CH2F→CH2=CH2+HF

Keiji Morokuma, Shigeki Kato, K. Morokuma, 1980 .

A theoretical study on the mechanism of electronic to vibrational energy transfer in Hg(3P)+ CO collisions

Keiji Morokuma, Andrew Komornicki, Shigeki Kato, 1983 .

Potential Energy Surfaces of Chemical Reactions

K. Morokuma, K. Kitaura, S. Obara, 1983 .

An ab initio study of the internal conversion rate from the first singlet excited state to the ground state in formaldehyde

S. Kato, T. Nakajima, 1996 .

Role of isomerization channel in unimolecular dissociation reaction H2CO→H2+CO: Ab initio global potential energy surface and classical trajectory analysis

S. Kato, Takehiro Yonehara, 2002 .

Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics

S. Ten-no, F. Hirata, S. Kato, 1996 .

Potential energy characteristics and energy partitioning in chemical reactions: Abinitio MO study of H2CCH2F→H2CCHF+H reaction

K. Morokuma, S. Kato, 1980 .

The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study

S. Ten-no, F. Hirata, S. Kato, 1995 .

Quantum dynamics study on predissociation of H 3 Rydberg states: Importance of indirect mechanism

S. Kato, M. Tashiro, 2002 .

Predissociation of H3 2s Rydberg state: quantum dynamics study

S. Kato, M. Tashiro, 2002 .

Solvent electronic polarization effect on the electronic transitions in solution: Charge polarizable reference interaction site model self-consistent field approach

A. Morita, S. Kato, K. Naka, 1999 .

RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution

Fumio Hirata, Hirofumi Sato, Akihiro Morita, 1999 .

Penning ionization electron spectra of nitro compounds

S. Kato, W. Chin, S. Masuda, 1992 .

Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicals

Keiji Morokuma, Shigeki Kato, K. Morokuma, 1979 .

Potential energy surfaces of the reaction C++H2 → CH++H

K. Morokuma, S. Sakai, S. Kato, 1981 .

Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol

A. Morita, S. Kato, 1998 .

The spin–orbit effect on potential surfaces of NO2 photodissociation

S. Kato, H. Katagiri, 1993 .

Force field in the methylamine molecule from ab initio MO calculation

K. Morokuma, M. Tsuboi, S. Kato, 1982 .

Unimolecular dissociation of NO2. I. Classical trajectory and statistical calculations on a global potential energy surface

S. Kato, R. Schinke, S. Grebenshchikov, 1999 .

KA-MIXING IN THE UNIMOLECULAR DISSOCIATION OF NO2 STUDIED BY CLASSICAL DYNAMICS CALCULATIONS

S. Kato, R. Schinke, C. Wittig, 1998 .

Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde.

S. Kato, Takehiro Yonehara, 2006, The Journal of chemical physics.

A theoretical study of the Norrish type I reaction of acetone 1 Dedicated to Professor Keiji Morokum

S. Kato, H. Sakurai, 1999 .

SOLVENT EFFECT ON ACIDITY : A HYBRID APPROACH BASED ON THE RISM AND THE HARTREE-FOCK EQUATIONS

Masaaki Kawata, Fumio Hirata, Seiichiro Ten-no, 1996 .

Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: a ubiquinol complex in solution.

Takeshi Yamamoto, Shigeki Kato, S. Kato, 2007, The Journal of chemical physics.

Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution.

S. Hayashi, S. Kato, M. Higashi, 2007, The Journal of chemical physics.

RISM-SCF study for the rate constant of SN2 reaction CH3Cl+Cl− in aqueous solution

S. Kato, Kazuhiro Ohmiya, 2001 .

Molecular Ornstein–Zernike approach to the solvent effects on solute electronic structures in solution

Norio Yoshida, Shigeki Kato, N. Yoshida, 2000 .

Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution

A. Morita, S. Kato, K. Naka, 1999 .

Conical intersections of free energy surfaces in solution: effect of electron correlation on a protonated Schiff base in methanol solution.

Toshifumi Mori, S. Kato, Katsuhiro Nakano, 2010, The Journal of chemical physics.

Intramolecular dynamics of the unimolecular dissociation of CS2: Analysis of the classical phase space structure

S. Kato, 1985 .

Orbital Symmetry Control in the Interaction of Three Systems

K. Fukui, S. Kato, H. Fujimoto, 1973 .

Potential energy surfaces and the spin-orbit coupling for hydrogen peroxide photodissociation: the importance of the intersystem crossing for .LAMBDA.-type polarization of product hydroxyl

A. Morita, S. Kato, 1992 .

Theoretical study on the spin-forbidden predissociation reaction of N2O:Ab initio potential energy surfaces and quantum dynamics calculations

Hisao Nakamura, S. Kato, 1999 .

A search for ligand diffusion pathway in myoglobin using a metadynamics simulation

Shigehiko Hayashi, Shigeki Kato, Yasutaka Nishihara, 2008 .

Substitution effect on formaldehyde photochemistry. Potential surface characteristics of HFCO

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

Solution reaction space Hamiltonian based on an electrostatic potential representation of solvent dynamics.

S. Kato, Takeshi Yamamoto, S. Aono, 2011, The Journal of chemical physics.

A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

Fumio Hirata, Seiichiro Ten-no, Shigeki Kato, 1993 .

Ab initio molecular orbital study on the formic acid dimer

Junzo Umemura, Soichi Hayashi, Keiji Morokuma, 1984 .

A noncentrosymmetric crystal structure of a zwitterionic compound, pyridinium 5,7-dihydro-5,7-dioxo-6H-cyclopenta[b]pyridin-6-ylide, realized by weak hydrogen bonds

N. Tokitoh, T. Sasamori, S. Kato, 2009 .

Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions

Shigeki Kato, S. Kato, Kazuhiro Ohmiya, 2003 .

Solvent Effect on Intramolecular Long-Range Electron-Transfer Reactions between Porphyrin and Benzoquinone in an Acetonitrile Solution: Molecular Dynamics Calculations of Reaction Rate Constants

Shigehiko Hayashi, Shigeki Kato, S. Hayashi, 1998 .

Potential surfaces of chemical reactions in solution by the dielectric continuum method

Hirofumi Sato, S. Kato, 1994 .

Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process.

Toyokazu Ishida, Shigeki Kato, Toyokazu Ishida, 2003, Journal of the American Chemical Society.

An accurate calculation of electronic contribution to static permittivity tensor for organic molecular crystals on the basis of the charge response kernel theory.

R. Murdey, S. Kato, N. Sato, 2009, The journal of physical chemistry. A.

The Charge Response Kernel with Modified Electrostatic Potential Charge Model

A. Morita, S. Kato, 2002 .

Ab Initio Trajectory Study on Triplet Ketene Photodissociation via Statistical Sampling of the Crossing Seam.

S. Kato, Takeshi Yamamoto, Yusuke Ogihara, 2011, Journal of chemical theory and computation.

Proton‐coupled electron transfer of the phenoxyl/phenol couple: Effect of Hartree‐Fock exchange on transition structures

Takeshi Yamamoto, Taichi Inagaki, Shigeki Kato, 2011, J. Comput. Chem..

Theoretical studies of excited state intramolecular electron transfer in polar solvents

K. Ando, S. Kato, Yoshiaki Amatatsu, 1992 .

Role of Asp102 in the catalytic relay system of serine proteases: a theoretical study.

Toyokazu Ishida, S. Kato, 2004, Journal of the American Chemical Society.

Solvent effect on conical intersections in excited-state 9H-adenine: radiationless decay mechanism in polar solvent.

S. Kato, Shohei Yamazaki, 2007, Journal of the American Chemical Society.

A THEORETICAL TREATMENT ON THE BEHAVIOR OF THE HYDROGEN‐BONDED PROTON IN MALONALDEHYDE

K. Fukui, S. Kato, H. Kato, 1977 .

A theoretical treatment on the behavior of the hydrogen-bonded proton in malonaldehyde

K. Fukui, S. Kato, H. Kato, 1977 .

Nuclear quadrupole coupling tensors for hydrazine, methylhydrazine, and 1,2-dimethylhydrazine as determined by microwave spectroscopy and ab initio calculation

K. Morokuma, K. Yamanouchi, S. Kato, 1987 .

Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde

S. Kato, Takeshi Yamamoto, Takehiro Yonehara, 2004 .

Monte Carlo Simulations on Intercalation of Tris(1,10-phenanthroline)metal(II) by Saponite Clay

A. Yamagishi, S. Kato, Hisako Sato, 1996 .

Theoretical study on the interactions between a metal chelate and a clay : Monte Carlo simulations

A. Yamagishi, S. Kato, Hisako Sato, 1992 .

Penning-ionization electron spectroscopy of tetrafluoro-TCNQ anion without counter ion prepared on graphite

S. Kato, S. Masuda, Y. Harada, 1991 .

Characterization of organic ultra-thin films by Penning ionization electron spectroscopy during layer-by-layer preparation: TFTCNQ, TMTSF and their charge transfer complex

K. Kobayashi, N. Sato, S. Kato, 1991 .

Cyclization—Carbonylation—Cyclization Coupling Reactions of N‐Propargylanilines and o‐Alkynylphenols with Palladium(II)—Bisoxazoline Catalysts.

S. Kato, T. Mochida, Keisuke Kato, 2012 .

Quantum dynamics of unimolecular dissociation reaction HFCO→HF+CO

S. Kato, Takeshi Yamamoto, 1998 .

Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach

Noriyuki Minezawa, S. Kato, S. Aono, 2010 .

CONSTITUENT ANALYSIS OF THE POTENTIAL GRADIENT ALONG A REACTION COORDINATE, METHOD AND AN APPLICATION TO CH4 + T REACTION

K. Fukui, S. Kato, H. Fujimoto, 1975 .

Quantum Dynamical Study of H3+ Recombination

S. Kato, M. Tashiro, 2003 .

Regularity in highly excited vibrational dynamics of NOCl (X 1A′): Quantum mechanical calculations on a new potential energy surface

S. Kato, Takefumi Yamashita, 2003 .

Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadiene: MS-CASPT2 study

Toshifumi Mori, S. Kato, 2009 .

Protein collective motions coupled to ligand migration in myoglobin.

S. Hayashi, S. Kato, Y. Nishihara, 2010, Biophysical journal.

Polarizable Force Field for Protein with Charge Response Kernel.

S. Kato, Miho Isegawa, 2009, Journal of chemical theory and computation.

Resonance Raman spectra of NOCl : Quantum dynamics study

S. Kato, Takefumi Yamashita, 2005 .