Publicacións nas que colabora con Christian Van Alsenoy (17)

2015

  1. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability

    Journal of Computational Chemistry, Vol. 36, Núm. 24, pp. 1831-1841

  2. 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

2013

  1. Electric response properties of neutral and charged Al13X (X=Li, Na, K) magic clusters. A comprehensive ab initio and density functional comparative study

    Computational and Theoretical Chemistry, Vol. 1021, pp. 114-123

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. 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. 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. 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

2002

  1. Theoretical study of pyrrolidine: Revised conformational energies and vibrational assignments

    Journal of Physical Chemistry A, Vol. 106, Núm. 15, pp. 3873-3884

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