Publicaciones en colaboración con investigadores/as de Universitat Jaume I (14)

2004

  1. Understanding the nature of the molecular mechanisms associated with the competitive Lewis acid catalyzed [4+2] and [4+3] cycloadditions between arylidenoxazolone systems and cyclopentadiene: A DFT analysis

    Chemistry - A European Journal, Vol. 10, Núm. 19, pp. 4742-4749

2000

  1. Toward an understanding of the selectivity in domino reactions. A DFT study of the reaction between acetylenedicarboxylic acid and 1,3-bis(2- furyl)propane

    Journal of Organic Chemistry, Vol. 65, Núm. 11, pp. 3473-3477

1999

  1. PM3 study of the domino reaction of nitroalkenes with silyl enol ethers

    Journal of Physical Organic Chemistry, Vol. 12, Núm. 1, pp. 24-30

  2. Theoretical study of the mechanisms for the alkoxyacetic acids decomposition

    Journal of Physical Chemistry A, Vol. 103, Núm. 20, pp. 3935-3943

  3. Theoretical study on the molecular mechanism of the domino cycloadditions between dimethyl acetylenedicarboxylate and naphthaleno- and anthracenofuranophane

    Journal of Organic Chemistry, Vol. 64, Núm. 9, pp. 3026-3033

1998

  1. Comparative theoretical study of transition structures, barrier heights, and reaction energies for the intramolecular tautomerization in acetaldehyde / vinyl alcohol and acetaldimine / vinylamine systems

    International Journal of Quantum Chemistry, Vol. 66, Núm. 1, pp. 9-24

  2. The tandem Diels-Alder reaction between acetylenedicarboxyaldehyde and N,N'-dipyrrolylmethane. An ab initio study of the molecular mechanisms

    Journal of Molecular Structure: THEOCHEM, Vol. 426, Núm. 1-3, pp. 257-262

1997

  1. Ab Initio Study of Stereo- and Regioselectivity in the Diels-Alder Reaction between 2-Phenylcyclopentadiene and α-(Methylthio)acrylonitrile

    Journal of Organic Chemistry, Vol. 62, Núm. 6, pp. 1775-1778

  2. Potential energy surface for the decomposition of mandelic acid

    Chemical Physics Letters, Vol. 274, Núm. 5-6, pp. 422-428

1996

  1. On transition structures for hydride transfer step in enzyme catalysis. A comparative study on models of glutathione reductase derived from semiempirical, HF, and DFT methods

    Journal of Organic Chemistry, Vol. 61, Núm. 22, pp. 7777-7783

  2. On transition structures for hydride transfer step: A theoretical study of the reaction catalyzed by dihydrofolate reductase enzyme

    Bioorganic Chemistry, Vol. 24, Núm. 1, pp. 10-18

  3. Theoretical study of the solvent effects on the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole

    Tetrahedron, Vol. 52, Núm. 32, pp. 10693-10704

  4. Transition structure for hydride transfer from cyclopropene to azirinium cation

    Journal of Molecular Structure: THEOCHEM, Vol. 363, Núm. 2, pp. 257-261

1995

  1. A Theoretical Study of the Molecular Mechanism for the Oxidation of Methanol by PQQ

    Journal of the American Chemical Society, Vol. 117, Núm. 34, pp. 8807-8815