Publicaciones en colaboración con investigadores/as de Universidad Politécnica de Madrid (24)

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

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. Environmental effects on proton transfer in a strong hydrogen bond dimer: The 4-methyl-imidazole-aspartate case

    Physical Chemistry Chemical Physics

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

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

2004

  1. Dependence of calculated NMR proton chemical shifts on electron density properties in proton-transfer processes on short strong hydrogen bonds

    Journal of Physical Chemistry A, Vol. 108, Núm. 52, pp. 11783-11792

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. Atomic charges in conformers of gaseous glycine

    Journal of Molecular Structure: THEOCHEM, Vol. 544, Núm. 1-3, pp. 237-251

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

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

  3. Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine

    Journal of Computational Chemistry, Vol. 22, Núm. 7, pp. 702-716

2000

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

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

1999

  1. Bonding in bromine oxides: Isomers of BrO2, Br2O2 and BrO3

    Journal of Molecular Structure: THEOCHEM, Vol. 467, Núm. 3, pp. 223-231

  2. Bromine and Mixed Bromine Chlorine Oxides: Wave Function (CCSD(T) and MP2) versus Density Functional Theory (B3LYP) Calculations

    Journal of Physical Chemistry A, Vol. 103, Núm. 6, pp. 739-743

1998

  1. Ab initio study of BrO3 isomers

    Chemical Physics Letters, Vol. 289, Núm. 3-4, pp. 412-418

  2. Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms

    Journal of Computational Chemistry, Vol. 19, Núm. 5, pp. 488-503

1997

  1. Ab initio study of bromine dioxides OBrO and BrOO

    Journal of Physical Chemistry A, Vol. 101, Núm. 9, pp. 1767-1773

  2. Fourfold Clusters of Rovibrational Energies in H2Po Studied with an ab Initio Potential Energy Function

    Journal of Molecular Spectroscopy, Vol. 186, Núm. 1, pp. 99-104

1996

  1. The torsional barrier of CIOOCI

    Journal of Physical Chemistry, Vol. 100, Núm. 21, pp. 8731-8736