Examinando por Autor "Guerra Tamayo, Doris Lucía"

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    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