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Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N‐heterocycles
The ground state intermolecular potential of bimolecular complexes of N‐heterocycles is analyzed for the impact of individual terms in the interaction energy as provided by various, conceptually different theories. Novel combinations with several formulations of the electrostatic, Pauli repulsion, a...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9321956/ https://www.ncbi.nlm.nih.gov/pubmed/35478353 http://dx.doi.org/10.1002/jcc.26866 |