Browsing by Author "Florez, Elizabeth"
Now showing items 1-5 of 5
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Florez, Elizabeth; Fuentealba Rosas, Patricio; Mondragón, Fanor (ELSEVIER, 2008-06)Density functional theory was used to investigate the chemical reactivity of oxygen vacancies on the MgO surface towards CO2, NO2 and metal atoms. The oxygen vacancies induce changes in the electronic structure of the MgO ...
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Pérez, Jhon F.; Florez, Elizabeth; Hadad, Cacier Z.; Fuentealba Rosas, Patricio; Restrepo, Albeiro (AMER CHEMICAL SOC, 2008-06-26)In this paper we report the results obtained by an implementation and application of the simulated annealing optimization procedure to the exploration of the conformational space of small neutral and charged lithium clusters ...
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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 ...
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Fuentealba Rosas, Patricio; Florez, Elizabeth; Tiznado Vásquez, William (2010)In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different ...
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Osorio, Edison; Pérez, Edwin G.; Areche Medina, Carlos; Ruiz, Lina María; Cassels Niven, Bruce; Florez, Elizabeth; Tiznado, William (Springer, 2013)The stronger antioxidant capacity of the flavonoid quercetin (Q) compared with taxifolin (dihydroquercetin, T) has been the subject of previous experimental and theoretical studies. Theoretical work has focused on the ...