Shigeyoshi Sakaki

发表

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2018, J. Comput. Chem..

SN1‐SN2 and SN2‐SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides

Shigeyoshi Sakaki, Shinichi Yamabe, Guixiang Zeng, 2014, J. Comput. Chem..

Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers

Wataru Shinoda, Kazushi Fujimoto, Susumu Okazaki, 2019, J. Comput. Chem..

NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian

Shigeyoshi Sakaki, Terutaka Yoshizawa, S. Sakaki, 2013, J. Comput. Chem..

Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set.

Shigeyoshi Sakaki, Hirofumi Sato, Atsushi Ikeda, 2009, Journal of chemical theory and computation.

Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline

Shigeyoshi Sakaki, Vijay Singh, Milind M Deshmukh, 2019, J. Comput. Chem..

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

Shinichi Yamabe, Shigeyoshi Sakaki, Guixiang Zeng, 2014, J. Comput. Chem..

Photo absorption of p ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

Shigeyoshi Sakaki, Hirofumi Sato, Kenji Hirano, 2017, J. Comput. Chem..

Editors' note

Charles L. Brooks, Gernot Frenking, Shigeyoshi Sakaki, 2009, J. Comput. Chem..

Letter from the Editors

Charles L. Brooks, Gernot Frenking, Shigeyoshi Sakaki, 2007, J. Comput. Chem..

Two‐step evaluation of binding energy and potential energy surface of van der Waals complexes

Milind M. Deshmukh, Shigeyoshi Sakaki, S. Sakaki, 2012, J. Comput. Chem..

Consistent scheme for computing standard hydrogen electrode and redox potentials

Toru Matsui, Yasuteru Shigeta, Shigeyoshi Sakaki, 2013, J. Comput. Chem..

Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(v) intermediate.

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2003, Journal of the American Chemical Society.

Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method

Fumio Hirata, Shigeyoshi Sakaki, Hirofumi Sato, 2004 .

A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.

Shigeyoshi Sakaki, Takashi Imai, Hirofumi Sato, 2009, The Journal of chemical physics.

Carbon dioxide capture and efficient fixation in a dynamic porous coordination polymer

Min Jiang, Yang Li, Shigeyoshi Sakaki, 2019, Nature Communications.

Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability

Shigeyoshi Sakaki, Yoshihide Nakao, S. Sakaki, 2007 .

Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia.

Shigeyoshi Sakaki, Hirofumi Sato, Yoshihide Nakao, 2007, Journal of the American Chemical Society.

A theoretical analysis of a Diels-Alder reaction in ionic liquids.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2009, The journal of physical chemistry. B.

Bidirectional chemo-switching of spin state in a microporous framework.

Masaaki Ohba, Shigeyoshi Sakaki, Mikio Yamasaki, 2009, Angewandte Chemie.

Theoretical study of the Cp2Zr-catalyzed hydrosilylation of ethylene. Reaction mechanism including new sigma-bond activation.

Shigeyoshi Sakaki, Michinori Sumimoto, Manabu Sugimoto, 2004, Journal of the American Chemical Society.

A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds

Kei Sakanoue, Shigeyoshi Sakaki, Manabu Sugimoto, 1999 .

Levoglucosan formation from crystalline cellulose: importance of a hydrogen bonding network in the reaction.

Shigeyoshi Sakaki, S. Sakaki, Takashi Hosoya, 2013, ChemSusChem.

Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2004 .

Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6].

Shigeyoshi Sakaki, Hirofumi Sato, S. Sakaki, 2010, Physical chemistry chemical physics : PCCP.

Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2017 .

Theoretical study of trans-metalation process in palladium-catalyzed borylation of iodobenzene with diboron.

Shigeyoshi Sakaki, Michinori Sumimoto, S. Sakaki, 2004, Journal of the American Chemical Society.

An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2010, The journal of physical chemistry. B.