Publicaciones en colaboración con investigadores/as de Universidad Politécnica de Madrid (11)

2013

  1. A theoretical study on the formation of iodine oxide aggregates and monohydrates

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 37, pp. 15572-15583

2011

  1. Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine

    Journal of Physical Chemistry A, Vol. 115, Núm. 45, pp. 12616-12623

2010

  1. Active site, catalytic cycle, and iodination reactions of vanadium iodoperoxidase: A computational study

    Journal of Chemical Theory and Computation, Vol. 6, Núm. 5, pp. 1738-1752

2009

  1. Characterization of two types of intermolecular interactions on halogen monoxide monohydrates

    Journal of Computational Chemistry, Vol. 30, Núm. 15, pp. 2538-2549

2006

  1. Theoretical study of stratospheric relevant anions: Nitrate - Nitric acid complexes

    Journal of Physical Chemistry A, Vol. 110, Núm. 10, pp. 3750-3758

  2. Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole-acetate complexes

    Journal of Computational Chemistry, Vol. 27, Núm. 14, pp. 1650-1661

2005

  1. Variation of geometries and electron properties along proton transfer in strong hydrogen-bond complexes

    Journal of Chemical Physics, Vol. 122, Núm. 21

2003

  1. Variation with the intermolecular distance of properties dependent on the electron density in cyclic dimers with two hydrogen bonds

    Journal of Chemical Physics, Vol. 118, Núm. 11, pp. 4878-4895

2001

  1. Computed molecular surface electrostatic potentials of two groups of reverse transcriptase inhibitors: relationships to anti-HIV-1 activities

    International Journal of Quantum Chemistry

  2. Intramolecular effects and relative stabilities of conformers of gaseous glycine

    Journal of Physical Chemistry A, Vol. 105, Núm. 21, pp. 5232-5241

2000

  1. Structures and bonding in silane derivatives with one alkali atom

    Journal of Physical Chemistry A, Vol. 104, Núm. 32, pp. 7617-7624