Browsing by Author "1a277607-245e-49b7-a618-f2d8e4a73e95"
Now showing items 1-6 of 6
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Osorio, Edison; Ferraro, Marta B.; Oña, Ofelia B.; Cárdenas, Carlos; Fuentealba Rosas, Patricio; Tiznado, William (2011)In this work, we present a methodology inspired by criteria of "maximum matching" between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the ...
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Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Ruiz, Lina; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Tiznado, William (Wiley, 2017)The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
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Tiznado, William; Ona, Ofelia B.; Bazterra, Víctor E.; Caputo, María C.; Facelli, Julio C.; Ferraro, Marta B.; Fuentealba Rosas, Patricio (2005)A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been ...
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Florez, Elizabeth; Tiznado, William; Mondragón, Fanor; Fuentealba Rosas, Patricio (2005)A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding ...
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Tiznado, William; Oña, Ofelia B.; Caputo, María C.; Ferraro, Marta B.; Fuentealba Rosas, Patricio (2009)A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the ...
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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 ...