Browsing by Author "Cárdenas Valencia, Carlos"
Now showing items 1-9 of 9
-
(ACS Publications, 2013-02-28)The dynamics of the collision process of a titanium dimer against a C-20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ...
-
(Universidad de Chile, 2019)The electron localization function (ELF) is a scalar field that accounts of the excess of electronic kinetic energy due to Pauli repulsion between electrons with the same spin. With this function, it is possible to divide ...
-
(Universidad de Chile, 2013)
-
(ACS, 2013)A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
-
Mechanism of fluorophore quenching in a pre-fluorescent nitroxide probe: A theoretical illustration (Elsevier, 2014)The mechanism of fluorophore quenching in QT, a pre-fluorescent quinoline-TEMPO probe, is illustrated with the aid of a molecular-orbital analysis, offering a pictorial view of the process that takes place in the excited ...
-
(ELSEVIER, 2006-03-20)In this work, the nuclear reactivity indices of density functional theory have been generalized to the spin polarized case and their relationship to electron spin polarized indices has been established. in particular, the ...
-
(Universidad de Chile, 2023)Las cadenas pequeñas de carbono, como el C3, han sido detectadas en distintas regiones del medio interestelar. Su importancia radica en que pueden formar cadenas más grandes como especies aromáticas y fullerenos, además ...
-
(AMER CHEMICAL SOC, 2011-02-25)In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/ donate charge. In this paper we explore the ...
-
(AMER INST PHYSICS, 2008-01-17)The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based on the local density of states. In all the species, the local softness chemical reactivity of oxygen atoms at the surface ...
