Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Pablo Ramos-Sánchez"'
Publikováno v:
Journal of computational chemistryREFERENCES. 44(1)
Algorithms that automatically explore the chemical space have been limited to chemical systems with a low number of atoms due to expensive involved quantum calculations and the large amount of possible reaction pathways. The method described here pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d596f3710dd3ca79368b15b4594e2497
https://pubmed.ncbi.nlm.nih.gov/36239971
https://pubmed.ncbi.nlm.nih.gov/36239971
Graphical Abstract Description: A strategy for automatically exploring chemical space is presented. The method efficiently combines graph theory and quantum-chemical techniques to reduce the required human expertise and computational time for finding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::181e49b8f1a59b3e530159a6a1b7bac7
https://doi.org/10.26434/chemrxiv-2022-kjk2r
https://doi.org/10.26434/chemrxiv-2022-kjk2r
