Browsing by Author "Safont, V. S."
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Contreras Ramos, Renato; Safont, V. S.; Pérez, Patricia; Andrés, J.; Moliner, V.; Tapia, O. (Elsevier, 1998)Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular ...
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Pérez, Patricia; Andrés, Juan; Safont, V. S.; Tapia, O.; Contreras Ramos, Renato (2002)For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" ...