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

2015

  1. Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: The pyridine case

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 1, pp. 575-587

2007

  1. Bonding study in all-metal clusters containing Al4 units

    Journal of Physical Chemistry A, Vol. 111, Núm. 46, pp. 11885-11893

  2. Insight into the intermolecular factors responsible for the Z,Z configuration of Ar-X-N=S=N-X-Ar (X = S, Se) derivatives in the solid state

    European Journal of Inorganic Chemistry, pp. 1958-1965

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

  3. On the applicability of QTAIM, Hirshfeld and Mulliken delocalisation indices as a measure of proton spin-spin coupling in aromatic compounds

    Chemical Physics Letters, Vol. 430, Núm. 4-6, pp. 454-458

2005

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

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

  2. Does a stabilising interaction favouring the Z,Z configuration of -S-N=S=N-S- systems exist?

    Chemistry - A European Journal, Vol. 11, Núm. 15, pp. 4544-4551

  3. Electron charge redistribution upon hydride addition to carbonylic compounds

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

  4. 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

  5. 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