A New Approach to Empirical Intermolecular and Conformational Potential Energy Functions. I. Description of Model and Derivation of Parameters
An empirical potential energy function based on the interactions of the electrons and nuclei in molecules has been developed and tested. The potential energy of interaction is approximated by the sum of the coulombic interactions between all point charge centers (electrons and nuclei), an exponentia...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Principais autores: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
1975
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC432349/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592221/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.72.2.543 |
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