Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane
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Biochemistry and theory of proton-coupled electron transferMembrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors.At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?Membrane cholesterol access into a G-protein-coupled receptor.Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesOn the Interfragment Exchange in the X-Pol Method.Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryOn unjustifiably misrepresenting the EVB approach while simultaneously adopting itMultistate Density Functional Theory for Effective Diabatic Electronic Coupling.The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions.Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.Approximate photochemical dynamics of azobenzene with reactive force fields.Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent.Diabatization based on the dipole and quadrupole: The DQ methodMulti-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicityThe empirical valence bond model: theory and applicationsIntroduction to the Empirical Valence Bond Approach
P2860
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P2860
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane
description
2009 nî lūn-bûn
@nan
2009 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
name
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@ast
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@en
Perspective on Diabatic Models ...... e Ion with 1,2-Dichloroethane.
@nl
type
label
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@ast
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@en
Perspective on Diabatic Models ...... e Ion with 1,2-Dichloroethane.
@nl
prefLabel
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@ast
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@en
Perspective on Diabatic Models ...... e Ion with 1,2-Dichloroethane.
@nl
P2860
P356
P1476
Perspective on Diabatic Models ...... te Ion with 1,2-Dichloroethane
@en
P2093
Lingchun Song
P2860
P356
10.1021/CT800318H
P577
2009-01-01T00:00:00Z