Illustrating computational solvent screening: Prediction of standard gibbs energies of reaction in solution

AIChE Journal

Volumn 54, Issue 10, 2008, Pages 2729-2734

  Peters, Martina ^a   Greiner, Lasse ^a   Leonhard, Kai ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Computational chemistry (kinetics thermo); Phase equilibrium; Quantum mechanics; Thermodynamics statistical

Indexed keywords

DENSITY FUNCTIONAL THEORY; EQUILIBRIUM CONSTANTS; FORECASTING; GIBBS FREE ENERGY; MECHANICS; PHASE EQUILIBRIA; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVENTS; STANDARDS; STATISTICAL MECHANICS; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

COMPUTATIONAL CHEMISTRY (KINETICS/THERMO); COMPUTATIONAL COSTS; COMPUTATIONAL WAYS; COSMO-RS; COUPLED CLUSTER WITH SINGLE AND DOUBLE EXCITATIONS; EXPERIMENTAL DETERMINATIONS; PREDICTION OF THERMODYNAMIC PROPERTIES; QUANTUM CHEMICALS; QUANTUM MECHANICS; SCREENING MODELS; SOLVENT SCREENINGS; STANDARD GIBBS ENERGIES; STATE ENERGIES; THERMODYNAMICS/STATISTICAL; TRIPLE EXCITATIONS;

COMPUTATIONAL METHODS;

EID: 54949153037     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11581     Document Type: Article

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