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Calculation of absolute molecular entropies and heat capacities made simple

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 int...

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Pubblicato in:Chem Sci
Autori principali: Pracht, Philipp, Grimme, Stefan
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Royal Society of Chemistry 2021
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC8139639/
https://ncbi.nlm.nih.gov/pubmed/34040731
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d1sc00621e
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