Publicacions en què col·labora amb Tomás Sordo Gonzalo (107)

2010

  1. Subporphyrinoid systems: A theoretical study of the effects of the diheteroatom substitution in pyrrole subunits and of the nature of the bridging meso linkages

    Journal of Organic Chemistry, Vol. 75, Núm. 17, pp. 5904-5910

2009

  1. On the mechanism of cyclization of 5-hexenylchromate intermediates in the reactions of fischer carbene complexes with a lithium enolate and allylmagnesium bromide

    Journal of Organic Chemistry, Vol. 74, Núm. 18, pp. 7059-7066

2008

  1. Low-temperature N-O bond cleavage of nitrogen monoxide in heterometallic carbonyl complexes. An experimental and theoretical study

    Inorganic Chemistry, Vol. 47, Núm. 22, pp. 10644-10655

2007

  1. A theoretical study of the cleavage of the amide bond of formamide by attack of the hydroxyl ligand in [Mo(OH)(η3-C3H5)(CO)2(N2C2H4)] and [Re(OH)(CO)3(N2C2H4)] complexes

    Journal of Molecular Structure: THEOCHEM, Vol. 811, Núm. 1-3, pp. 241-247

  2. Molecular magnetic properties of heteroporphyrins: A theoretical analysis

    Physical Chemistry Chemical Physics, Vol. 9, Núm. 42, pp. 5644-5648

  3. Novedades de metodología y evaluación en "Química Cuántica"

    Jornadas de intercambio de experiencias en docencia universitaria en la Universidad de Oviedo

  4. Structure, aromaticity, and bonding in subporphyrins: Theoretical study of [14]tribenzosubporphine(1.1.1)hydroxyboron(III) and [14]subporphine(1.1.1) hydroxyboron(III) complexes

    Journal of Porphyrins and Phthalocyanines, Vol. 11, Núm. 11-12, pp. 815-821

2006

  1. A theoretical proposal for the synthesis of carbapenems from 4-(2-propynyl)azetidinones promoted by [W(CO)5] as an alternative to the Ag+-assisted process

    Chemistry - A European Journal, Vol. 12, Núm. 30, pp. 7929-7934

  2. A theoretical study of rhodium(I) catalyzed carbonylative ring expansion of aziridines to β-lactams: Crucial activation of the breaking C-N bond by hyperconjugation

    Journal of Organic Chemistry, Vol. 71, Núm. 19, pp. 7315-7321

  3. Assessing the protonation state of drug molecules: The case of aztreonam

    Journal of Medicinal Chemistry, Vol. 49, Núm. 11, pp. 3235-3243

  4. Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study

    ChemPhysChem, Vol. 7, Núm. 11, pp. 2331-2338

  5. Molecular dynamics simulations of class C β-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation

    Biochemistry, Vol. 45, Núm. 2, pp. 439-451

  6. Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases

    Journal of Physical Chemistry B, Vol. 110, Núm. 47, pp. 24222-24230

  7. Theoretical studies on the ring opening of β-lactams: Processes in solution and in enzymatic media

    Current Organic Chemistry, Vol. 10, Núm. 7, pp. 805-821

2005

  1. A theoretical analysis of the coordination modes of CuII with penicillins: Activation of the β-lactam C-N bond

    ChemPhysChem, Vol. 6, Núm. 2, pp. 344-351

  2. Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study

    Biochemistry, Vol. 44, Núm. 9, pp. 3225-3240

  3. Mechanism of cycloaddition reactions between ketene and N-silyl-, N-germyl-, and N-stannylimines: A theoretical investigation

    Journal of Physical Chemistry A, Vol. 109, Núm. 48, pp. 11022-11026

  4. Molecular dynamics simulations of the TEM-1 β-lactamase complexed with cephalothin

    Journal of Medicinal Chemistry, Vol. 48, Núm. 3, pp. 780-791

  5. Relative Gibbs energies in solution through continuum models: Effect of the loss of translational degrees of freedom in bimolecular reactions on gibbs energy barriers

    Journal of Physical Chemistry B, Vol. 109, Núm. 49, pp. 23618-23623

  6. Resonance assisted hydrogen bonding and dynamic mechanism for crystal disorder in the enolic form of acetylacetone: A theoretical analysis

    Journal of Molecular Structure: THEOCHEM, Vol. 713, Núm. 1-3, pp. 59-63