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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...

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Detalles Bibliográficos
Autores principales: Barcza, Bónis, Szirmai, Ádám B., Szántó, Katalin J., Tajti, Attila, Szalay, Péter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
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