Browsing by Author "Fias, Stijn"

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    • Molecular interactions from the density functional theory for chemical reactivity: interaction chemical ... 
      Miranda Quintana, Ramón Alain; Heidar Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cárdenas Valencia, Carlos Alberto; Ayers, Paul W. (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 ...
    • Molecular interactions from the density functional theory for chemical reactivity: the interaction energy ... 
      Miranda Quintana, Ramón Alain; Heidar-Zadeh, Farnaz; Fias, Stijn; Chapman, Allison E. A.; Liu, Shubin; Morell, Christophe; Gómez, Tatiana; Cardenas Valencia, Carlos Alberto; Ayers, Paul W. (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 ...