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Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations

[Image: see text] The accurate determination of equilibrium structures for isolated molecules plays a central role in the evaluation and interpretation of stereoelectronic, thermodynamic, and spectroscopic properties. For small semi-rigid systems, state-of-the-art quantum-chemical computations can r...

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Detalles Bibliográficos
Autores principales:	Melli, Alessio, Tonolo, Francesca, Barone, Vincenzo, Puzzarini, Cristina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8607424/ https://www.ncbi.nlm.nih.gov/pubmed/34752702 http://dx.doi.org/10.1021/acs.jpca.1c07828

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