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The Journal of Physical Chemistry. A|December 11, 2019
Multilevel Quantum Mechanics and Molecular Mechanics Study of the Double-Inversion Mechanism at Nitrogen: F- + NH2Cl in Aqueous SolutionXiao Niu, Peng Liu, Dunyou WangThe Journal of Chemical Physics|July 3, 2015
Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics studyYulong Xu, Jingxue Zhang, Dunyou WangThe Journal of Chemical Physics|November 21, 2012
A multilayered-representation quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Br + OH(-) in aqueous solutionYulong Xu, Tingting Wang, Dunyou WangLangmuir : the ACS Journal of Surfaces and Colloids|July 21, 2025
CO Oxidation on Single Transition Metal Atoms Supported on 2D ZnO: Role of Antibonding-State Center Shifts in Catalytic EfficiencyDelu Gao, Ruoqi Zhang, Dunyou WangThe Journal of Physical Chemistry. A|March 28, 2017
Quantum Dynamics Study of the Potential Energy Minima Effect on Energy Efficiency for the F- + CH3Cl → FCH3 + Cl- ReactionYida Li, Yuping Wang, Dunyou WangThe Journal of Physical Chemistry. A|December 9, 2024
Potentials of Mean Force and Solvent Effects of the CN- + CH3X (X = F, Cl, Br, and I) Reactions by the N-Side Attack in Aqueous SolutionYanzhen Zhu, Yixuan Li, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|October 11, 2021
Theoretical investigation of the SN2 mechanism of X- [X = SH, PH2] + CH3Y [Y = F, Cl, Br, I] reactions in waterChen Li, Xin Xin, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|August 28, 2014
Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN- reaction in aqueous solutionYulong Xu, Jingxue Zhang, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|November 16, 2016
A new, double-inversion mechanism of the F- + CH3Cl SN2 reaction in aqueous solutionPeng Liu, Dunyou Wang, Yulong XuPhysical Chemistry Chemical Physics : PCCP|May 26, 2017
Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solutionPeng Liu, Jingxue Zhang, Dunyou WangPageof 2,650