Browsing by Subject "Electron localization function"
Now showing items 1-2 of 2
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(2003)An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...
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(American Chemical Society, 2020)In this article, we present a complementary analysis based on the reaction force F(xi)/reaction force constant kappa(xi) and noncovalent interactions (NCI) index to characterize the energetics (kinetic and thermodynamics) ...