Browsing by Author "Heidar-Zadeh, Farnaz"

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    • 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 ...