Browsing by Author "Morell, Christophe"
Now showing items 1-4 of 4
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(2009)The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
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(Frontiers Media, 2022)In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation ...
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(Frontiers Media, 2022)Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...
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(2003)Emphasis was placed in the present work on a density functional theory and Hartree-Fock study of the internal rotation of the hydroxylic group of the enol form of guanine. This was achieved by monitoring the behavior of ...
