COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

Abstract

The most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Especially when combined with the COSMO-RS extension, the method very reliably predicts thermodynamic properties of liquid mixtures.

Keywords

Extension (predicate logic)QuantumCode (set theory)Binary numberQuantum chemicalCOSMO-RSComputer scienceSolvationHomogeneousTautomerPhase diagramThermodynamicsChemistryComputational chemistryStatistical physicsComputational sciencePhase (matter)CatalysisMathematicsPhysicsProgramming languageOrganic chemistryMoleculeQuantum mechanicsSet (abstract data type)

Affiliated Institutions

Bayer (Germany) DE

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Publication Info

Year: 2000
Type: article
Volume: 2
Issue: 10
Pages: 2187-2193
Citations: 694
Access: Closed

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APA Style

                            
                                
                                    Ansgar Schäfer, 
                                
                                    Andreas Klamt, 
                                
                                    Diana Sattel
                                
                                et al.
                            
                            (2000). 
                            COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems. 
                            Physical Chemistry Chemical Physics
                            , 2
                            (10)
                            , 2187-2193.
                            https://doi.org/10.1039/b000184h
                        

Identifiers

DOI: 10.1039/b000184h