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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
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| Materias: | |
| 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 |