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A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity
Computational studies of chemical processes taking place over extended size and time scales are inaccessible by electronic structure theories and can be tackled only by atomistic models such as force fields. These have evolved over the years to describe the most diverse systems. However, as we impro...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Association for the Advancement of Science
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6544456/ https://www.ncbi.nlm.nih.gov/pubmed/31172029 http://dx.doi.org/10.1126/sciadv.aaw2210 |