Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates

Energy/enthalpy of intermolecular hydrogen bonds (H-bonds) in crystals have been calculated in many papers. Most of the theoretical works used non-periodic models. Their applicability for describing intermolecular H-bonds in solids is not obvious since the crystal environment can strongly change H-b...

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Autores principales: Medvedev, Alexander G., Churakov, Andrei V., Navasardyan, Mger A., Prikhodchenko, Petr V., Lev, Ovadia, Vener, Mikhail V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9268483/
https://www.ncbi.nlm.nih.gov/pubmed/35807323
http://dx.doi.org/10.3390/molecules27134082

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