Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves
© 2020 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 41(2020), 19 vom: 15. Juli, Seite 1790-1797 |
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| Auteur principal: | |
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| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2020
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article ab initio molecular dynamics formamide hydrolysis free energy calculations hybrid density functional plane wave basis set |
| Accès en ligne |
Volltext |