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  1. Insights on the mechanism of proton transfer reactions in amino acids.

    Physical Chemistry Chemical Physics 13(17):7773 (2011) PMID 21442087

    In the present work, the joint use of the potential energy, the reaction electronic flux profiles and NBO analysis along the intrinsic reaction coordinate within the framework of the reaction force analysis allows us to gain insights into the mechanism of the proton transfer process...
  2. Theoretical Study on a Multicenter Model Based on Different Metal Oxidation States for the Bis(imino)pyridine Iron Catalysts in Ethylene Pol...

    Organometallics 28(20):5889 (2009)

  3. An electrostatic interaction correction for improved crystal density prediction

    Molecular Physics 107(19):2095 (2009)

  4. The mechanism of H2 activation by (amino)carbenes.

    Journal of Physical Chemistry A: Molecules, Spe... 115(14):3050 (2011) PMID 21428442

    We have computationally investigated the mechanism of the H(2) activation reaction by (amino)carbenes compounds. Describing the electronic activity taking place during the reaction through the Reaction Electronic Flux, it has been possible to elucidate the mechanism of the hydrogen activation proces...
  5. Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory.

    Journal of Organic Chemistry 75(15):4964 (2010) PMID 20614876

    Radical additions to substituted alkenes are among the most important reactions in radical chemistry. Nonetheless, there is still some controversy in the literature about the factors that affect the rate and regioselectivity in these addition reactions. In this paper, the orientation of (nucleophili...
  6. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.

    PMID 20361346

  7. The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis.

    Journal of Molecular Modeling 17(7):1625 (2011) PMID 20957503

    A theoretical study of methanol decomposition using a model representing the initial step of the reaction CH₃OH + CuO → CH₂O + H₂O + Cu is presented. Theoretical calculations using B3LYP/6-31 G along with Lanl2DZ pseudopotentials on metallic centers were performed and the results discussed within the...
  8. Amino Acids at Water-Vapor Interfaces: Surface Activity and Orientational Ordering.

    Journal of Physical Chemistry B :100922104234047 (2010) PMID 20860377

    The surface activity and orientational ordering of amino acids at water-vapor interfaces were studied with molecular dynamics simulations in combination with thermodynamic integration and umbrella sampling. Asparagine, representing amino acids with polar side chains, displays no surf...