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Beilstein Journal of Organic Chemistry|February 13, 2013
Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoateShinichi Yamabe, Wei Guan, Shigeyoshi SakakiThe Journal of Physical Chemistry. B|August 25, 2010
RISM-SCF-SEDD study on the symmetry breaking of carbonate and nitrate anions in aqueous solutionViwat Vchirawongkwin, Hirofumi Sato, Shigeyoshi SakakiThe Journal of Chemical Physics|December 9, 2009
Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distributionDaisuke Yokogawa, Hirofumi Sato, Shigeyoshi SakakiThe Journal of Physical Chemistry. B|April 6, 2011
Multistate CASPT2 study of native iron(III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitationNaoki Nakatani, Yutaka Hitomi, Shigeyoshi SakakiDalton Transactions (Cambridge, England : 2003)|May 2, 2013
Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing functionWei Guan, Shinichi Yamabe, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|September 18, 2023
Palladium cluster complex [Pd<sub>13</sub>(μ<sub>4</sub>-C<sub>7</sub>H<sub>7</sub>)<sub>6</sub>]<sup>2+</sup> (C<sub>7</sub>H<sub>7</sub> = tropylium) with an fcc-close-packed cuboctahedral Pd<sub>13</sub> core and isomers: theoretical insight into ligand-control of the Pd<sub>13</sub> core structureBo Zhu, Tetsuro Murahashi, Shigeyoshi SakakiInorganic Chemistry|May 12, 2017
[2 + 2]-type Reaction of Metal-Metal σ-Bond with Fullerene Forming an η<sup>1</sup>-C<sub>60</sub> Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η<sup>1</sup>-C<sub>60</sub> Metal ComplexHong Zheng, Xiang Zhao, Shigeyoshi SakakiJournal of Computational Chemistry|October 15, 2025
Relative Stabilities of M<sub>13</sub>@Pt<sub>42</sub> Core-Shell Particle (M = 3d Transition Metals) and Its Non-Core-Shell Structure: Theoretical InsightWenliang Li, Jing Lu, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|November 25, 2010
Solvation structure of coronene-transition metal complex: a RISM-SCF studyHirofumi Sato, Chisa Kikumori, Shigeyoshi SakakiRSC Advances|May 6, 2022
O<sub>2</sub> activation by core-shell Ru<sub>13</sub>@Pt<sub>42</sub> particles in comparison with Pt<sub>55</sub> particles: a DFT studyJing Lu, Bo Zhu, Shigeyoshi SakakiPageof 18