Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

Journal of Computational Chemistry

Volumn 33, Issue 14, 2012, Pages 1304-1320

  Deglmann, Peter ^a   Schenk, Stephan ^a  

^a BASF SE   (Germany)

Author keywords

charge separation; COSMO RS; heterolysis; protolysis; solvation

Indexed keywords

CHLORINE; ERRORS; GASES; QUANTUM CHEMISTRY; SEPARATION; SOLVATION; THERMODYNAMICS;

APROTIC SOLVENTS; BOND CLEAVAGES; CHARGE SEPARATIONS; CHEMICAL PROCESS; CONDENSED PHASE; CONTINUUM SOLVATION MODELS; COSMO-RS; COUPLED CLUSTERS; DENSITY FUNCTIONALS; ENERGY CALCULATION; EXPERIMENTAL DATA; GASPHASE; H-BONDING; HETEROLYSIS; NEUTRAL SPECIES; ORGANIC CHEMISTRY; PROTOLYSIS; QUALITY OF RESULTS; QUANTUM CHEMICAL TREATMENT; QUANTUM-CHEMICAL METHODS;

CHEMICAL BONDS;

EID: 84962415147     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22961     Document Type: Article

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