Car-parrinello molecular dynamics on the SN2 reaction Cl- + CH3Br in water

Journal of Molecular Structure: THEOCHEM

Volumn 630, Issue 1-3, 2003, Pages 141-149

  Pagliai, Marco ^a,b   Raugei, Simone ^a,b,d   Cardini, Gianni ^a,b,c   Schettino, Vincenzo ^a,b  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

^c Laboratorio di Magnetismo Molecolare   (Italy)

^d SISSA   (Italy)

Author keywords

Bimolecular nucleophilic substitution; Electron Localisation Function; Molecular dynamics simulations

Indexed keywords

CHLORIDE ION; HALOGEN; HYDROGEN; METHYL BROMIDE; WATER;

AB INITIO CALCULATION; CHEMICAL REACTION; CONFERENCE PAPER; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULE; PHASE TRANSITION; SIMULATION;

EID: 0037493034     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00162-3     Document Type: Conference Paper

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