Publicacións nas que colabora con M. Angeles Peña Gallego (23)

2013

  1. Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate

    Journal of Molecular Modeling, Vol. 19, Núm. 1, pp. 315-320

2012

  1. A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

    Journal of Molecular Modeling, Vol. 18, Núm. 2, pp. 765-770

2011

  1. A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

    Journal of Molecular Modeling, Vol. 17, Núm. 6, pp. 1267-1272

  2. A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase

    Journal of Molecular Modeling, Vol. 17, Núm. 1, pp. 21-26

  3. Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

    Journal of Chemical Physics, Vol. 135, Núm. 13

  4. Study of the interaction between aniline and CH3CN, CH3Cl and CH3F

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 531-539

2009

  1. Study of the ferrocene-lithium cation interaction by DFT calculations: an in-depth analysis of the existence of a planetary system

    Tetrahedron, Vol. 65, Núm. 11, pp. 2368-2371

2008

  1. Cation-π and anion-π interactions: Changes in aromaticity upon complexation

    Chemical Physics Letters, Vol. 452, Núm. 1-3, pp. 49-53

  2. Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study

    Journal of Chemical Physics, Vol. 129, Núm. 8

  3. Comment on "a theoretical investigation of the interactions between water molecules and ionic liquids"

    Journal of Physical Chemistry B

  4. Computational study on the characteristics of the interaction in naphthalene⋯(H2X)n=1,2 (X = O, S) clusters

    Journal of Physical Chemistry A, Vol. 112, Núm. 28, pp. 6344-6350

2007

  1. A DFT study of the [4+2] cycloadditions of conjugated ketenes (vinylketene, imidoylketene and formylketene) with formaldimine. The pericyclic or pseudopericyclic character from magnetic properties

    Tetrahedron, Vol. 63, Núm. 23, pp. 4937-4943

  2. A comparative theoretical study of the pericyclic-pseudopericyclic character in a group of cyclizations of dienylketenes to cyclohexadienones

    Journal of Physical Chemistry A, Vol. 111, Núm. 15, pp. 2935-2940

  3. A computational study of the electrocyclization of o-divinylbenzene and derivatives

    Journal of Molecular Structure: THEOCHEM, Vol. 811, Núm. 1-3, pp. 141-151

  4. A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine

    Tetrahedron, Vol. 63, Núm. 47, pp. 11617-11621

  5. Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide

    Tetrahedron, Vol. 63, Núm. 10, pp. 2191-2198

2005

  1. A DFT study of the concerted cyclisation of 3-azidopropenal to isoxazole: Is it a pseudopericyclic reaction according to its magnetic properties?

    European Journal of Organic Chemistry, pp. 3228-3232

  2. 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

  3. 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

  4. 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