Publicacións en colaboración con investigadores/as de University of Antwerp (12)

2006

  1. A scheme estimating the energy of intramolecular hydrogen bonds in diols

    Tetrahedron, Vol. 62, Núm. 17, pp. 4243-4252

  2. Hartree-fock energy partitioning in terms of hirshfeld atoms

    ChemPhysChem, Vol. 7, Núm. 6, pp. 1294-1305

2005

  1. Charge density analysis of some processes involving intramolecular hydrogen transfer

    Tetrahedron, Vol. 61, Núm. 4, pp. 819-829

  2. Electron charge redistribution upon hydride addition to carbonylic compounds

    Chemical Physics Letters, Vol. 405, Núm. 1-3, pp. 10-17

  3. Joint QTAIM and Hirshfeld study of the σ and π charge distribution and electron delocalization in carbonyl compounds: A comparative study with the resonance model

    Journal of Physical Chemistry A, Vol. 109, Núm. 38, pp. 8624-8631

  4. Topological study of intramolecular hydrogen bonding in β-hydroxyethylperoxy radical and β-hydroxyethoxy radical along its dissociation pathway

    Physical Chemistry Chemical Physics, Vol. 7, Núm. 18, pp. 3290-3296

2004

  1. Comparison of the AIM and hirshfeld totals, σ, and π Charge distributions: A study of protonation and hydride addition processes

    Journal of Physical Chemistry A, Vol. 108, Núm. 34, pp. 7050-7055

1990

  1. An ab initio gradient study of ethylhydrazine

    Journal of Molecular Structure: THEOCHEM, Vol. 206, Núm. 1-2, pp. 49-66

1989

  1. AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 323-342

  2. Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 188, Núm. 1-2, pp. 95-104

  3. An ab initio gradient study of trimethylhydrazine

    Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 311-322

1988

  1. Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

    Journal of Molecular Structure: THEOCHEM, Vol. 181, Núm. 1-2, pp. 149-167