Examinando por Autor "Restrepo Cossio, Albeiro Alonso"

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    Ítem
    Structural characterization of the (MeSH) 4 potential energy surface
    (Springer-Verlag, 2013-01-10) Guerra Tamayo, Doris Lucía; Restrepo Cossio, Albeiro Alonso; Gómez Maya, Sara Luz; David Caro, Jorge León; Universidad EAFIT. Departamento de Ciencias Básicas; Jorge León David Caro (jdavidca@eafit.edu.co); Electromagnetismo Aplicado (Gema)
    A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin -- Cluster stabilization is not related to the number of hydrogen bonds -- Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted
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    Ítem
    Structure, stability and bonding in the 1Au10 clusters
    (Elsevier, 2012-04-19) David Caro, Jorge León; Guerra Tamayo, Doris; Restrepo Cossio, Albeiro Alonso; Universidad EAFIT. Departamento de Ciencias Básicas; Jorge León David Caro (jdavidca@eafit.edu.co); Electromagnetismo Aplicado (Gema)
    A stochastic exploration of the quantum conformational space for the 1Au10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface -- The global minimum is predicted to be a 3D structure with D2d symmetry -- Topological analyses of the electron densities suggest that bonding appears to be of intermediate character, with substantial contributions from both covalent and closed shell interactions and that there is a direct correlation between the topological complexity of the electron density and cluster stability -- Evidence regarding the nature of the interactions is gathered from many sources, including the total number of delocalized electrons (nde), a novel covalency index -- Localization indices and condensed Fukui functions predict higher electron populations on peripheral, lowly coordinated atoms