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University of Bonn Beringstr. 4 53115 B... Publications | LitMetric

1 results match your criteria: "University of Bonn Beringstr. 4 53115 Bonn Germany grimme@thch.uni-bonn.de +49-228-73-2351.[Affiliation]"

Calculation of absolute molecular entropies and heat capacities made simple.

Chem Sci

March 2021

Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn Beringstr. 4 53115 Bonn Germany +49-228-73-2351.

We propose a fully-automated composite scheme for the accurate and numerically stable calculation of molecular entropies by efficiently combining density-functional theory (DFT), semi-empirical methods (SQM), and force-field (FF) approximations. The scheme is systematically expandable and can be integrated seamlessly with continuum-solvation models. Anharmonic effects are included through the modified rigid-rotor-harmonic-oscillator (msRRHO) approximation and the Gibbs-Shannon formula for extensive conformer ensembles (CEs), which are generated by a metadynamics search algorithm and are extrapolated to completeness.

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