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pro vyhledávání: '"Claudia L. Gómez-Flores"'
Autor:
Claudia L. Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Publikováno v:
Journal of chemical theory and computation. 18(2)
Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cdc946ce9a9b5dbeea4041ae2185c6c
https://pubmed.ncbi.nlm.nih.gov/34978438
https://pubmed.ncbi.nlm.nih.gov/34978438
