A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake

Polyphenolic compounds are now widely studied using computational chemistry approaches, the most popular of which is Density Functional Theory. To ease this process, it is critical to identify the optimal level of theory in terms of both accuracy and resource usage—a challenge we tackle in this stud...

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Detalles Bibliográficos
Autores principales: Spiegel, Maciej, Gamian, Andrzej, Sroka, Zbigniew
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8398206/
https://www.ncbi.nlm.nih.gov/pubmed/34443645
http://dx.doi.org/10.3390/molecules26165058

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8398206/
https://www.ncbi.nlm.nih.gov/pubmed/34443645
http://dx.doi.org/10.3390/molecules26165058

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