Publikationen in Zusammenarbeit mit Forschern von Universidade de Vigo (20)

2014

  1. Theoretical design of molecular grippers for anion recognition based on subporphyrazines and subphthalocyanines

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 13, pp. 6108-6117

2013

  1. A computational study of the protonation of simple amines in water clusters

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 41, pp. 18204-18216

2011

  1. Anion-π aromatic neutral tweezers complexes: Are they stable in polar solvents?

    Journal of Physical Chemistry A, Vol. 115, Núm. 10, pp. 2016-2025

  2. Synthesis, spectral studies, crystal structures and TDDFT studies of the rhenium(I) complexes of 2,4-dihydroxy-N′-(4-hydroxybenzilidene) benzohydrazide

    Polyhedron, Vol. 30, Núm. 6, pp. 953-962

2010

  1. Enhancing the interactions between neutral molecular tweezers and anions

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 1, pp. 164-169

2008

  1. Molecular tweezers as receptors for anions: An energetic and topological study

    Journal of Molecular Structure: THEOCHEM, Vol. 854, Núm. 1-3, pp. 1-9

2007

  1. Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline·(NH 3)3: A CASSCF/ CASPT2 study

    Journal of Physical Chemistry A

  2. Implantación del EEES en la licenciatura en química de la UVIGO

    Experiencias de implantación de metodologías ECTS en cursos piloto completos: II Jornadas Nacionales de Metodologías ECTS. Badajoz, 19, 20 y 21 de septiembre de 2007 (Servicio de Publicaciones)

  3. Structural study of methane hydrate

    Structural Chemistry, Vol. 18, Núm. 5, pp. 649-652

  4. Towards the design of neutral molecular tweezers for anion recognition

    Chemistry - A European Journal, Vol. 13, Núm. 17, pp. 4743-4749

2005

  1. Chemical behavior of the biradicaloid (HO⋯ONO) singlet states of peroxynitrous acid. The oxidation of hydrocarbons, sulfides, and selenides

    Journal of the American Chemical Society, Vol. 127, Núm. 9, pp. 3140-3155

  2. On the conformational memory in the photodissociation of formic acid

    Journal of Physical Chemistry A, Vol. 109, Núm. 12, pp. 2836-2839

  3. Photodissociation of formic acid: A trajectory surface hopping study

    Chemical Physics Letters, Vol. 412, Núm. 1-3, pp. 35-40

2003

  1. Theoretical Analysis of Peroxynitrous Acid: Characterization of Its Elusive Biradicaloid (HO⋯ONO) Singlet States

    Journal of the American Chemical Society, Vol. 125, Núm. 52, pp. 16204-16205

2001

  1. A theoretical study of the S + C2H reaction: Potential energy surfaces and dynamics

    Journal of Physical Chemistry A, Vol. 105, Núm. 19, pp. 4716-4725

  2. A theoretical study of the low-lying electronic states of SC3

    Chemical Physics Letters, Vol. 343, Núm. 1-2, pp. 105-112

  3. Product energy distributions for the four-center HF elimination from 1,1-difluoroethylene. a direct dynamics study

    Chemical Physics Letters, Vol. 348, Núm. 1-2, pp. 81-88

2000

  1. A theoretical study of the P + + SH 2 reaction: Potential energy surfaces and reaction dynamics

    Journal of Physical Chemistry A, Vol. 104, Núm. 47, pp. 11095-11105

  2. Reactivity of alkyl versus silyl peroxides. The consequences of 1,2-silicon bridging on the epoxidation of alkenes with silyl hydroperoxides and bis(trialkylsilyl)peroxides

    Journal of Organic Chemistry, Vol. 65, Núm. 25, pp. 8629-8639

1998

  1. Direct dynamic study of the dissociation and elimination channels in the thermal decomposition of methyl nitrite

    Journal of the American Chemical Society, Vol. 120, Núm. 30, pp. 7594-7601