Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions
© 2020 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 41(2020), 29 vom: 01. Nov., Seite 2459-2468 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2020
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't DLPNO-CCSD(T) benchmarking coupled cluster density functional theory quantum mechanics Amino Acids Ubiquitins Ubiquitin-Activating Enzymes |
| Accès en ligne |
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