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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...
Autores principales: | Melli, Alessio, Tonolo, Francesca, Barone, Vincenzo, Puzzarini, Cristina |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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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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