Browsing by Author "Melin, Junia"
Now showing items 1-5 of 5
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Melin, Junia; Fuentealba Rosas, Patricio (2003)An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...
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Fuentealba, P.; Melin, Junia (2002)It is shown that information theory concepts based on the Shanon entropy are useful to define indices yielding a quantitative measure of spin polarization. Numerical results for the ground state of all the atoms from He ...
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Melin, Junia; Aparicio, F.; Galván, M.; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2003)A reactivity picture developed within the spin-polarized density functional theory defined in the E{N, NS, v(r)} space is discussed. The reactivity model including changes in the total number of electrons N, the spin number ...
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Rivas, Pilar; Zapata Torres, Gerald; Melin, Junia; Contreras Ramos, Renato (2004)The hydride transfer process between the isoalloxazine moiety of flavins and the nicotinamide moiety of NAD(P)H has been explored by using density functional theory based reactivity index in the 1-methylnicotinamide-lumiflavine ...
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Cárdenas Jirón, G.; Gutiérrez Oliva, Soledad; Melin, Junia; Toro Labbé, Alejandro (American Chemical Society, 1997)In recent papers we defined a theoretical frame aimed at characterizing the hardness and potential energy profiles along a reduced reaction coordinate (omega) varying from 0 to 1. In this paper we generalize that model to ...