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  1. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

    Accounts of Chemical Research 45(5):683 (2012) PMID 22283422

    We present a conceptual DFT ansatz for pericyclic reactions, a stringent test for this density-only approach, because the density has trivial symmetry and no phase. A density response function is the key quantity in a first approach: the dual descriptor f((2))(r), the second derivative of the electr...
  2. 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...
  3. 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)

  4. An electrostatic interaction correction for improved crystal density prediction

    Molecular Physics 107(19):2095 (2009)

  5. 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...
  6. 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...
  7. Understanding the physics and chemistry of reaction mechanisms from atomic contributions: a reaction force perspective.

    Journal of Physical Chemistry A: Molecules, Spe... 116(27):7419 (2012) PMID 22746292

    We propose to separate these energies further in atomic contributions, which will shed new insights in the underlying reaction mechanism. As first case studies we analyze two intramolecular proton transfer reactions. Despite the atom based separation of activation barriers and reaction energies, we...
  8. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.

    PMID 20361346

  9. 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...