Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches
Matheus C. Colaço,
Vinícius A. Glitz,
Amanda K. Jacobs
et al.
Abstract:This review aims to highlight the role that computational chemistry has played in advancing the supramolecular chemistry field. We demonstrated recent uses of computational methodologies to elucidate noncovalent interactions in various processes occurring in supramolecular systems. We also emphasized the contributions of these techniques to studying reactions within confined space, showing how computational methodologies help clarify the effects of reactivity and conformational locking. Furthermore, we undersc… Show more
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