Publications in collaboration with researchers from Universidad Politécnica de Valencia (19)

2006

  1. Predicting the activity of single isolated Lewis acid sites in solid catalysts

    Chemistry - A European Journal, Vol. 12, Núm. 27, pp. 7067-7077

2005

  1. A multisite molecular mechanism for Baeyer-Villiger oxidations on solid catalysts using environmentally Friendly H2O2 as oxidant

    Chemistry - A European Journal

2004

  1. Reaction Intermediates in Acid Catalysis by Zeolites: Prediction of the Relative Tendency to Form Alkoxides or Carbocations as a Function of Hydrocarbon Nature and Active Site Structure

    Journal of the American Chemical Society, Vol. 126, Núm. 10, pp. 3300-3309

2001

  1. Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: Influence of method, model size, and structural constraints

    Chemistry - A European Journal, Vol. 7, Núm. 6, pp. 1295-1303

  2. Influence of the local geometry of zeolite active sites and olefin size on the stability of alkoxide intermediates

    Journal of Physical Chemistry B, Vol. 105, Núm. 45, pp. 11169-11177

  3. The skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite

    Physical Chemistry Chemical Physics, Vol. 3, Núm. 15, pp. 3235-3239

2000

  1. Ab initio and density-functional theory study of zeolite-catalyzed hydrocarbon reactions: Hydride transfer, alkylation and disproportionation

    Physical Chemistry Chemical Physics, Vol. 2, Núm. 14, pp. 3327-3333

1999

  1. Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host-guest interactions?

    Physical Chemistry Chemical Physics, Vol. 1, Núm. 4, pp. 537-543

  2. Theoretical study of bimolecular reactions between carbenium ions and paraffins: The proposal of a common intermediate for hydride transfer, disproportionation, dehydrogenation, and alkylation

    Journal of Physical Chemistry B, Vol. 103, Núm. 37, pp. 7809-7821

1998

  1. A theoretical study of the mechanism of the hydride transfer reaction between alkanes and alkenes catalyzed by an acidic zeolite

    Journal of Physical Chemistry A, Vol. 102, Núm. 48, pp. 9863-9868

  2. Structural incorporation of nitrogen into zeolites, and alpos: Ab initio molecular orbital calculations on stability and basicity

    Journal of Molecular Catalysis A: Chemical, Vol. 133, Núm. 3, pp. 241-250

  3. Theoretical study of the mechanism of zeolite-catalyzed isomerization reactions of linear butenes

    Journal of Physical Chemistry A, Vol. 102, Núm. 6, pp. 982-989

1997

  1. Activation of molecules in confined spaces: An approach to zeolite-guest supramolecular systems

    Journal of Physical Chemistry B, Vol. 101, Núm. 23, pp. 4575-4582

  2. Theoretical study on the mechanism of the hydride transfer reaction between alkanes and alkylcarbenium ions

    Journal of Physical Chemistry B, Vol. 101, Núm. 48, pp. 10069-10074

1996

  1. A theoretical study on the mechanism of the superacid-catalyzed unimolecular isomerization of n-alkanes and n-alkenes. Comparison between ab initio and density functional results

    Journal of Physical Chemistry, Vol. 100, Núm. 41, pp. 16514-16521

  2. Theoretical study of the mechanism of branching rearrangement of carbenium ions

    Applied Catalysis A: General, Vol. 146, Núm. 1, pp. 207-223

  3. Theoretical study on the mechanism of the superacid-catalyzed unimolecular isomerization of n-butane and 1-butene

    Journal of Physical Chemistry, Vol. 100, Núm. 2, pp. 633-637

1994

  1. Acid Softness and Hardness in Large-Pore Zeolites as a Determinant Parameter to Control Selectivity in Orbital-Controlled Reactions

    Journal of the American Chemical Society, Vol. 116, Núm. 1, pp. 134-142

  2. Electronic confinement of molecules in microscopic pores. A new concept which contributes to explain the catalytic activity of zeolites

    Journal of physical chemistry, Vol. 98, Núm. 42, pp. 10863-10870