An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.
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Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesA Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.A New Type of Electron Relay Station in Proteins: Three-Piece S:Π∴S↔S∴Π:S Resonance Structure.Two Aromatic Rings Coupled a Sulfur-Containing Group to Favor Protein Electron Transfer by Instantaneous Formations of π∴S:π↔π:S∴π or π∴π:S↔π:π∴S Five-Electron Bindings.Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryMultistate Density Functional Theory for Effective Diabatic Electronic Coupling.Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of -Dealkylation of -Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant Fe(O)(N4Py)(ClO)
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Q33719516-851A36A4-D87B-4500-9559-1B0D1B25B2A7Q34037893-2FE68E4B-A733-4DA1-82DA-80B896C1DBFAQ35766827-0BE885E9-1D06-4AFF-A179-FFDCE95351FBQ35776462-2A2450F3-E27C-4D90-A136-F5A7F07E58F6Q37037306-C55E9AA2-34B2-470D-AE2D-B062E5263266Q39719405-9918BE1C-D93B-493D-BF05-0591D25E1647Q58754339-0AD69A64-CD1C-4F76-9293-16EB4FFC481F
P2860
An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on January 2009
@en
vedecký článok
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vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
An Effective Hamiltonian Molec ...... sulfide Ion and Chloromethane.
@en
An Effective Hamiltonian Molecular Orbital-Valence Bond
@nl
type
label
An Effective Hamiltonian Molec ...... sulfide Ion and Chloromethane.
@en
An Effective Hamiltonian Molecular Orbital-Valence Bond
@nl
prefLabel
An Effective Hamiltonian Molec ...... sulfide Ion and Chloromethane.
@en
An Effective Hamiltonian Molecular Orbital-Valence Bond
@nl
P2093
P2860
P356
P1476
An Effective Hamiltonian Molec ...... sulfide Ion and Chloromethane.
@en
P2093
Lingchun Song
P2860
P304
P356
10.1021/CT800421Y
P577
2009-01-01T00:00:00Z