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Physical Chemistry Chemical Physics : PCCP|June 21, 2019
Quantum dynamics study of kinetic isotope effects of OD with HBr and DBrYuping Wang, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|April 21, 2018
Newly proposed proton-abstraction roundabout with backside attack mechanism for the SN2 reaction at the nitrogen center in F- + NH2ClYongfang Li, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|November 26, 2021
Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reactionDelu Gao, Dunyou WangChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 13, 2023
Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene-supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption StatesYueru Li, Dunyou WangThe Journal of Chemical Physics|October 24, 2007
An eight-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction on a new modified potential energy surfaceDunyou Wang, Winifred M HuoThe Journal of Physical Chemistry. A|September 28, 2011
Hybrid quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Cl+OH- in waterHongyun Yin, Dunyou Wang, Marat ValievJournal of Computational Chemistry|February 6, 2014
A multilayered representation, quantum mechanical and molecular mechanics study of the CH3 F + OH(-) reaction in waterJie Chen, Yulong Xu, Dunyou WangPhysical Chemistry Chemical Physics : PCCP|February 6, 2016
A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solutionJing Lv, Jingxue Zhang, Dunyou WangThe Journal of Physical Chemistry. A|September 26, 2017
Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in WaterPeng Liu, Chen Li, Dunyou WangThe Journal of Chemical Physics|December 3, 2008
An eight-degree-of-freedom quantum dynamics study of the isotopic effect on the reaction: HD+C(2)HDunyou Wang, Winifred M HuoPageof 2,650