Browsing by Author "201-0491246"
Now showing items 1-20 of 89
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(AMER CHEMICAL SOC, 2011-05-05)Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of ...
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(2012)Here we show that the dynamic simulation of a molecular collision can give insight into new molecular species. In this way, a new stable isomer of C 20 (IV) has been found. It is planar with pentagonal form. This isomer ...
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(John Wiley and Sons Inc., 2009)A theoretical study of the electronic structure of the first members of the alkali metal atomic clusters series Lin to Csn (n = 2-8) has been done. The geometries of some isomers of the neutral, positive, and negative ...
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(2005)The reaction mechanism associated with the Bergman cyclization of the (Z)-hexa-1,5-diyne-3-ene to render p-benzyne has been analyzed by means of a combined use of the electron localization function (ELF) and the catastrophe ...
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(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 ...
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(2013)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 ...
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(Royal Society of Chemistry, 2014)The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
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(2007)The electronic structure and properties of a silabenzene series have been studied using a bifurcation analysis of the sigma and pi separated new electron localization functions, ELF. In all studied molecules a strong pi ...
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(American Chemical Society, 2014)In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. ...
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(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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(American Chemical Society, 2013)A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ...
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(1988)Correlation energy differences have been evaluated using an empirical polarization potential for the two-, three-, and four-electron atom series. In contrast to local-density approximations the Z dependency of the correlation ...
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(2007)A theoretical study of the beta-scission reactions for some thioimidoyl radicals (R-1-N=C-center dot-S-R-2) using a recently introduced homofugality index, nu(center dot) is presented. This index, that was defined as a ...
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(2011)An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a ...
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(Royal Society of Chemestry, 2016)The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic ...
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(ELSEVIER, 2004-10-21)All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D-5h) geometry of the Cu-7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac ...
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(2004)All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D5h) geometry of the Cu7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac ...
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(2009)The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where ...
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(ELSEVIER, 2008-06)Density functional theory was used to investigate the chemical reactivity of oxygen vacancies on the MgO surface towards CO2, NO2 and metal atoms. The oxygen vacancies induce changes in the electronic structure of the MgO ...
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(2013)The new coordinate-dependent pseudopotential for Na2 + by Kahros and Schwartz J. Chem. Phys. 138, 054110 (2013) is assessed and compared to the pseudopotential approach by Fuentealba Chem. Phys. Lett. 89, 418 (1982) which ...
