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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 |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
The Royal Society of Chemistry
2021
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| Soggetti: | |
| 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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