Browsing by Author "1851d6e8-fb6d-46c4-bd86-be2b37abd365"
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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" ...
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Contreras Ramos, Renato; Andrés, Juan; Pérez, Patricia; Aizman, Arie; Tapia, Orlando (Springer New York, 1998)Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...