Publications by the researcher in collaboration with Jose Manuel Hermida Ramon (19)

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

2007

  1. DFT study of the nucleophilic addition of water to ketenes

    European Journal of Organic Chemistry, pp. 2344-2351

2005

  1. A DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives

    Journal of Physical Chemistry A, Vol. 109, Núm. 25, pp. 5636-5644

  2. A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: Converting a pericyclic to a pseudopericyclic reaction

    Chemistry - A European Journal, Vol. 11, Núm. 20, pp. 5966-5974

  3. Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study

    Journal of Organic Chemistry, Vol. 70, Núm. 10, pp. 3921-3928

  4. Theoretical characterization of structures and energies of benzene- (H 2 S) n and (H 2 S) n (n=1-4) clusters

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

2004

  1. Computational study of the dissociation of oxalic acid in water clusters

    Chemical Physics, Vol. 302, Núm. 1-3, pp. 53-60

  2. Computational study of the interaction in (CH3)2X dimer and trimer (X = O, S)

    Journal of Physical Chemistry A, Vol. 108, Núm. 22, pp. 4923-4929

2003

  1. Ab initio MP2 and DFT study of the thermal syn elimination reaction in ethyl formate

    Journal of Physical Chemistry A, Vol. 107, Núm. 10, pp. 1651-1654

  2. Computational Study of the Interaction in X-(CH 3NH2)n Clusters (X = F, Cl; n = 1-4). The Balance between Ion-Molecule and Molecule-Molecule Interactions

    Journal of Physical Chemistry A, Vol. 107, Núm. 47, pp. 10184-10190

  3. DFT Study of Pericyclic and Pseudopericyclic Thermal Cheletropic Decarbonylations. Evaluation of Magnetic Properties

    Journal of Organic Chemistry, Vol. 68, Núm. 23, pp. 8823-8830

  4. Evaluation of magnetic properties as a criterion for the elucidation of the pseudopericyclic character of 1,5-electrocyclizations in nitrile ylides

    Journal of Physical Chemistry A, Vol. 107, Núm. 24, pp. 4962-4966

2002

  1. Computational study of the dissociation of H-X acids (X = F, Cl, Br, I) in water clusters

    Journal of Chemical Physics, Vol. 117, Núm. 7, pp. 3160-3168

2000

  1. A quantum chemical study of aniline/ammonia clusters. Thermodynamic properties and frequency analysis

    Journal of Molecular Structure: THEOCHEM, Vol. 497, Núm. 1-3, pp. 105-113

  2. DFT conformational study of cysteine in gas phase and aqueous solution

    Journal of Molecular Structure: THEOCHEM, Vol. 498, Núm. 1-3, pp. 191-200

  3. Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study

    Journal of Molecular Structure: THEOCHEM, Vol. 498, Núm. 1-3, pp. 21-28

  4. The study of A(CH3OH)1-6 (A = Li+, Na+) in the gas phase based on ab initio calculations, analysis of the solvation process

    Chemical Physics, Vol. 254, Núm. 2-3, pp. 109-123

1999

  1. A DFT study of a model compound of vitamin D

    Journal of Molecular Structure: THEOCHEM, Vol. 492, Núm. 1-3, pp. 143-150

  2. An ab initio study of a model compound of penicillins

    Journal of Molecular Structure: THEOCHEM, Vol. 491, Núm. 1-3, pp. 177-185