Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
In: Journal of Chemical Theory and Computation, 18 (2), 1213–1226 ; ISSN: 1549-9618, 1549-9626, 2022
academicJournal
Zugriff:
Titel: |
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
|
---|---|
Autor/in / Beteiligte Person: | Gómez-Flores, Claudia L. ; Maag, Denis ; Kansari, Mayukh ; Vuong, Van-Quan ; Irle, Stephan ; Gräter, Frauke ; Kubař, Tomáš ; Elstner, Marcus |
Link: | |
Zeitschrift: | Journal of Chemical Theory and Computation, 18 (2), 1213–1226 ; ISSN: 1549-9618, 1549-9626, 2022 |
Veröffentlichung: | American Chemical Society, 2022 |
Medientyp: | academicJournal |
ISSN: | 1549-9618 |
DOI: | 10.1021/acs.jctc.1c00811 |
Schlagwort: |
|
Sonstiges: |
|