An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules

Accurate conformational energetics of molecules are of great significance to understand maby chemical properties. They are also fundamental for high-quality parameterization of force fields. Traditionally, accurate conformational profiles are obtained with density functional theory (DFT) methods. Ho...

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Detalles Bibliográficos
Autores principales: Wang, Yanxing, Walker, Brandon Duane, Liu, Chengwen, Ren, Pengyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9738817/
https://www.ncbi.nlm.nih.gov/pubmed/36500658
http://dx.doi.org/10.3390/molecules27238567

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9738817/
https://www.ncbi.nlm.nih.gov/pubmed/36500658
http://dx.doi.org/10.3390/molecules27238567

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