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Proton transfer from 1,4-pentadiene to superoxide radical anion: a qtaim analysis
(Universidad Nacional de Colombia, 2012)
We studied the bis-allylic proton transferreaction from 1,4-pentadiene to superoxideradical anion (O2·־). Minima andtransition state geometries, as well asthermochemical parameters were computedat the B3LYP/6-311+G(3df,2p)level ...
Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions
(Elsevier, 2016)
Activated carbons (ACs) are widely used in the purification of drinking water without almost any knowledge about the adsorption mechanisms of the persistent organic pollutants. Chlordecone (CLD, Kepone) is an organochiorinated ...
Estudio DFT y QTAIM de moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA) con posible aplicación en electrónica molecular
(Universidad Católica de Colombia. Departamento de Ciencias BásicasBogotá, 2020)
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA). Se usó la teoría cuántica de átomos en moléculas (QTAIM) para describir los tipos de ...
Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potentia
(2019)
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed. The QTAIM calculations have ...