Density embedded VB/MM: A hybrid ab initio VB/MM with electrostatic embedding

Journal of Physical Chemistry A

Volumn 112, Issue 11, 2008, Pages 2489-2496

  Sharir Ivry, Avital ^a   Crown, Hadar A ^a   Wu, Wei ^b   Shurki, Avital ^a,c  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b XIAMEN UNIVERSITY   (China)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL SYSTEMS; CHLORINE COMPOUNDS; ELECTROSTATICS; GROUND STATE; HAMILTONIANS; SOLUTIONS; WAVE FUNCTIONS;

CHLORIDE ANIONS; COMPUTATIONAL DATA; CORRELATION DIAGRAMS; GROUND STATE REACTIONS; HYBRID QM/MM METHODS; METHYL CHLORIDES; OFF-DIAGONAL MATRIX ELEMENTS; REACTIVE FRAGMENTS;

CALCULATIONS;

CHLORIDE; METHYL CHLORIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; QUANTUM THEORY;

CHLORIDES; ELECTROSTATICS; METHYL CHLORIDE; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 41649104375     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710395b     Document Type: Article

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