Browsing by Author "Gómez, Tatiana"

Now showing items 1-5 of 5

    • 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 ...
    • Photocatalytic inhibition of bacteria by TiO2nanotubes-dopedpolyethylene composites 
      Yáñez, Daniela; Guerrero, Sichem; Lieberwirth, Ingo; Ulloa Flores, María Teresa; Gómez, Tatiana; Rabagliati, Franco M.; Zapata, Paula A. (Elsevier, 2015)
      Polyethylene (PE) and polyethylene-octadecene (LLDPE) composites containing titanium dioxide nano-tubes were synthesized and applied to the inhibition of selected bacteria. It was found that polymerizationrate of the ...
    • Surface on Surface. Survey of the Monolayer Gold−Graphene Interaction from Au12 and PAH via Relativistic ... 
      Muñoz Castro, Álvaro; Gómez, Tatiana; MacLeod Carey, Desmond; Miranda Rojas, Sebastián; Mendizábal Emaldía, Fernando; Zagal Moya, José H.; Arratia Pérez, Ramiro (Amer Chemical Society, 2016)
      Gold−graphene interaction at the interface is evaluated through different polyaromatic hydrocarbons (PAH), accounted by C6H6, C24H12, C54H16, and C96H18, focusing into different energetic terms related to the overall ...
    • Theoretical Analysis of the Adsorption of Late Transition-Metal Atoms on the (001) Surface of Early ... 
      Gómez, Tatiana; Florez, Elizabeth; Rodríguez, José A.; Illas, Francesc (2010)
      The interaction of atoms of Groups 9, 10, and 11 with the (001) surface of TiC, ZrC, VC, and δ-MoC has been studied by means of periodic density functional calculations using slab models. The calculated values of the ...