Publicaciones en colaboración con investigadores/as de Universidad de Oviedo (61)

2024

  1. Structure and Spectroscopic Insights for CH3PCO Isomers: A High-Level Quantum Chemical Study

    Journal of Physical Chemistry A, Vol. 128, Núm. 20, pp. 4083-4091

2014

  1. Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 30, pp. 16121-16136

2013

  1. Kinetics studies of the reactions of main fourth-period monocations (Ga+, Ge+, As+, and Se+) with methyl fluoride

    Journal of Physical Chemistry A, Vol. 117, Núm. 33, pp. 7742-7753

  2. Reactivity of first-row transition metal monocations (Sc+, Ti+, V+, Zn+) with methyl fluoride: A computational study

    Journal of Physical Chemistry A, Vol. 117, Núm. 14, pp. 2932-2943

2011

  1. Ab initio benchmark calculations on Ca(II) complexes and assessment of density functional theory methodologies

    Journal of Physical Chemistry A, Vol. 115, Núm. 41, pp. 11331-11343

  2. Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 609-618

2009

  1. Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations

    Journal of Chemical Physics, Vol. 131, Núm. 14

  2. Polyisocyanides of titanium

    Journal of Physical Chemistry A, Vol. 113, Núm. 8, pp. 1574-1577

2008

  1. Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies

    Journal of Chemical Theory and Computation, Vol. 4, Núm. 2, pp. 243-256

2007

  1. On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: Some inconsistent results

    Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 733-738

2006

  1. A computational study on the reaction of N(2D) atoms with CH2Cl radicals

    Chemical Physics Letters, Vol. 422, Núm. 1-3, pp. 276-281

  2. On the reaction of ground-state nitrogen atoms with bromomethyl radicals: A computational study

    International Journal of Mass Spectrometry, Vol. 249-250, pp. 451-461

  3. Reaction of N(2D) atoms with bromomethyl radicals: A theoretical study

    Chemical Physics, Vol. 328, Núm. 1-3, pp. 45-52

2005

  1. A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals

    Journal of Physical Chemistry A, Vol. 109, Núm. 29, pp. 6540-6548

  2. Computational study of the reaction of N ( 2D) atoms with C H 2 F radicals: An example of a barrier-free reaction involving very high internal energies

    Journal of Chemical Physics, Vol. 123, Núm. 11

  3. Pseudorotation motion in tetrahydrofuran: An ab initio study

    Journal of Chemical Physics, Vol. 122, Núm. 20

2003

  1. Computational study on the kinetics of the reaction of N(4S) with CH2F

    Chemical Physics Letters, Vol. 374, Núm. 5-6, pp. 594-600

2002

  1. Ab initio and experimental studies on the hetero-Diels-Alder and cheletropic additions of sulfur dioxide to (E)-1-methoxybutadiene: A mechanism involving three molecules of SO2

    Journal of Organic Chemistry, Vol. 67, Núm. 6, pp. 1882-1889

2001

  1. High-level ab initio predictions of CO2···N2O structure

    International Journal of Quantum Chemistry

  2. The reaction of N(4S) with CH2F: A comparative ab initio and DFT study

    Journal of Physical Chemistry A, Vol. 105, Núm. 43, pp. 9917-9925