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Dalton Transactions (Cambridge, England : 2003)|April 8, 2014
The important role of the Mo-Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical studyYue Chen, Shigeyoshi SakakiThe Journal of Physical Chemistry. B|September 28, 2012
Evaluation procedure of electrostatic potential in 3D-RISM-SCF method and its application to hydrolyses of cis- and transplatin complexesShinji Aono, Shigeyoshi SakakiJournal of the American Chemical Society|September 8, 2020
Methane Borylation Catalyzed by Ru, Rh, and Ir Complexes in Comparison with Cyclohexane Borylation: Theoretical Understanding and PredictionRong-Lin Zhong, Shigeyoshi SakakiChemical Communications (Cambridge, England)|September 17, 2014
The crucial roles of MgCl2 as a non-innocent additive in the Ni-catalyzed carboxylation of benzyl halide with CO2Fareed Bhasha Sayyed, Shigeyoshi SakakiJournal of the American Chemical Society|May 25, 2019
sp<sup>3</sup> C-H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent LigandRong-Lin Zhong, Shigeyoshi SakakiJournal of Computational Chemistry|January 7, 2012
Two-step evaluation of binding energy and potential energy surface of van der Waals complexesMilind M Deshmukh, Shigeyoshi SakakiInorganic Chemistry|July 31, 2014
Generation of dihydrogen molecule and hydrosilylation of carbon dioxide catalyzed by zinc hydride complex: theoretical understanding and predictionMilind Madhusudan Deshmukh, Shigeyoshi SakakiThe Journal of Chemical Physics|September 27, 2006
New evaluation of reconstructed spatial distribution function from radial distribution functionsDaisuke Yokogawa, Hirofumi Sato, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|April 20, 2022
Single atom alloys <i>vs.</i> phase separated alloys in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): a theoretical explorationJunqing Yin, Masahiro Ehara, Shigeyoshi SakakiThe Journal of Chemical Physics|December 17, 2005
A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structureDaisuke Yokogawa, Hirofumi Sato, Shigeyoshi SakakiPageof 18