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RSC 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 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 SakakiPhysical Chemistry Chemical Physics : PCCP|March 28, 2020
Propene oxidation catalysis and electronic structure of M<sub>55</sub> particles (M = Pd or Rh): differences and similarities between Pd<sub>55</sub> and Rh<sub>55</sub>Bo Zhu, Masahiro Ehara, Shigeyoshi SakakiInorganic Chemistry|May 27, 2022
Theoretical Study of N-H σ-Bond Activation by Nickel(0) Complex: Reaction Mechanism, Electronic Processes, and Prediction of Better LigandQingxi Meng, Bo Zhu, 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 SakakiThe Journal of Physical Chemistry. A|February 26, 2025
Highly Symmetrical Palladium Cluster Complexes with Either Anticuboctahedral or Cuboctahedral Pd<sub>13</sub> Core: Theoretical Insight into Factors Determining Symmetrical StructureYu Tian, Bo Zhu, Tetsuro Murahashi, et al.Inorganic Chemistry|November 7, 2024
Pd<sub>3</sub> Sandwich Complexes with π-Cyclic Ligands: Theoretical Insight into Stability, Face-Capping Coordination Bond, Trans-Influence, and Backside-Ligand EffectBo Zhu, Jiaxing Liu, Tetsuro Murahashi, et al.Journal of the American Chemical Society|June 12, 2012
A theoretical study of an unusual Y-shaped three-coordinate Pt complex: Pt(0) σ-disilane complex or Pt(II) disilyl complex?Nozomi Takagi, Shigeyoshi SakakiThe Journal of Physical Chemistry. B|June 28, 2006
Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactionsHirofumi Sato, Shigeyoshi SakakiInorganic Chemistry|May 12, 2011
Noble reaction features of bromoborane in oxidative addition of B-Br σ-bond to [M(PMe3)2] (M=Pt or Pd): theoretical studyGuixiang Zeng, Shigeyoshi SakakiPageof 527