Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

Molecular Physics

Volumn 108, Issue 3-4, 2010, Pages 229-241

  Eckert, Frank ^a   Diedenhofen, Michael ^a   Klamt, Andreas ^a,b  

^a COSMOlogic GmbH and Co KG ^*  (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

Cluster continuum; COSMO; COSMO RS; Explicit solvation; PKa

Indexed keywords

CLUSTER CONTINUUM; COSMO-RS; DATA SETS; DIELECTRIC CONTINUUM; DISSOCIATION PRODUCTS; EXPLICIT SOLVENTS; FIRST-PRINCIPLES; IONIC SPECIES; OPTIMISATIONS; QUANTUM CHEMICAL; REGRESSION SLOPE; SOLVENT MOLECULES; STATISTICAL THERMODYNAMICS; TERT BUTANOL; THEORETICAL VALUES; WEAK ACIDS;

ACIDS; ALUMINUM CORROSION; DISSOCIATION; FORECASTING; IONIZATION OF LIQUIDS; MOLECULES; QUANTUM THEORY; SOLVATION; SOLVENTS; STATISTICAL MECHANICS; THERMODYNAMICS;

RAPID SOLIDIFICATION;

EID: 77951132548     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903313667     Document Type: Article

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