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The Journal of Physical Chemistry. A|June 1, 2019
Competition between Proton Transfer and Proton Isomerization in the N2 + HOC+ Reaction on an Ab Initio-Based Global Potential Energy SurfaceQian Yao, Changjian Xie, Hua GuoJournal of the American Chemical Society|December 9, 2010
QM/MM studies of monozinc β-lactamase CphA suggest that the crystal structure of an enzyme-intermediate complex represents a minor pathwayShanshan Wu, Dingguo Xu, Hua GuoJournal of the American Chemical Society|August 19, 2007
Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studiesDingguo Xu, Hua Guo, Qiang CuiThe Journal of Chemical Physics|September 8, 2011
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: influence of reactant internal excitations on H + H2O → OH + H2Bin Jiang, Daiqian Xie, Hua GuoOptics Express|March 16, 2012
3-dimensional eigenmodal analysis of plasmonic nanostructuresHua Guo, Benedikt Oswald, Peter ArbenzPhysical Chemistry Chemical Physics : PCCP|November 3, 2016
An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2Jun Li, Richard Dawes, Hua GuoThe Journal of Chemical Physics|October 24, 2014
Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HODBin Zhao, Zhigang Sun, Hua GuoPhysical Chemistry Chemical Physics : PCCP|August 22, 2017
Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surfaceJun Li, Changjian Xie, Hua GuoThe Journal of Chemical Physics|March 1, 2013
Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reactionJun Li, Bin Jiang, Hua GuoThe Journal of Chemical Physics|August 24, 2013
Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2OJun Li, Richard Dawes, Hua GuoPageof 2,637