Reaction network complexity limits the understanding and modelling of experimental behaviour in combustion, metabolic engineering and catalysis, among other fields. The sheer number of possible ...
In this work, the role of Lewis acid–base (LAB) interaction on the stereoselectivity of the Diels–Alder (DA) reaction has been studied by DFT in gas and solution (dichloromethane) phases. The ...
Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...
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