Shigeki Kato

发表

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..

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..

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 .

Transition state determination of enzyme reaction on free energy surface: Application to chorismate mutase

Shigehiko Hayashi, Shigeki Kato, Masahiro Higashi, 2007 .

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.

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 .

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

Keiji Morokuma, Andrew Komornicki, Shigeki Kato, 1983 .

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 .

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 .

Reaction ergodography. Methane-tritium reaction

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

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.

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 .

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

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

Vibrational analysis of ethylamines: trans and gauche forms

Keiji Morokuma, Shigeki Kato, Mitsuo Tasumi, 1983 .

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 .

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

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2005 .

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

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

Ab initio molecular orbital study on the formic acid dimer

Junzo Umemura, Soichi Hayashi, Keiji Morokuma, 1984 .

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

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

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 search for ligand diffusion pathway in myoglobin using a metadynamics simulation

Shigehiko Hayashi, Shigeki Kato, Yasutaka Nishihara, 2008 .