Publicaciones en las que colabora con FEDERICO MOSCARDO LLORENS (35)

2014

  1. Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions

    Journal of Computational Chemistry, Vol. 35, Núm. 18, pp. 1356-1363

2013

  1. Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons

    International Journal of Quantum Chemistry, Vol. 113, Núm. 6, pp. 815-819

2011

  1. On the actual nature of the anti-ferromagnetism shown by unrestricted calculations on conjugated hydrocarbon rings

    European Physical Journal D, Vol. 64, Núm. 2-3, pp. 239-248

2009

  1. Erratum: Some questions on the exchange contribution to the effective potential of the Kohn-Sham theory (Theoretical Chemistry Accounts DOI: 10.1007/s00214-009-0510-7)

    Theoretical Chemistry Accounts

  2. On the existence of a spin-polarized state in the n-periacene molecules

    Chemical Physics Letters, Vol. 480, Núm. 1-3, pp. 26-30

  3. Some questions on the exchange contribution to the effective potential of the Kohn-Sham theory

    Theoretical Chemistry Accounts, Vol. 123, Núm. 3-4, pp. 197-205

2006

  1. The Colle-Salvetti wavefunction revisited: A comparison between three approaches for obtaining the correlation energy

    Theoretical Chemistry Accounts, Vol. 115, Núm. 4, pp. 334-342

2004

  1. Correlation factor approach to the correlation energy functional

    Theoretical Chemistry Accounts, Vol. 111, Núm. 1, pp. 1-17

2003

  1. Usefulness of the Colle-Salvetti model for the treatment of the nondynamic correlation

    Journal of Chemical Physics, Vol. 118, Núm. 3, pp. 1054-1058

2001

  1. Characterizing conformers and torsional potentials of nitrosoformaldehyde and N-nitrosomethanimine

    Journal of Chemical Physics, Vol. 115, Núm. 8, pp. 3698-3705

  2. Description of C(sp2)-C(sp2) rotation in butadiene by density functionals

    Journal of Physical Chemistry A, Vol. 105, Núm. 51, pp. 11541-11548

  3. High-level ab initio calculations of the torsional potential of glyoxal

    Chemical Physics Letters, Vol. 342, Núm. 3-4, pp. 452-460

  4. New approach to the design of density functionals

    Journal of Chemical Physics, Vol. 114, Núm. 5, pp. 2022-2026

  5. Torsional potential of 1,3-butadiene: Ab initio calculations

    Molecular Physics, Vol. 99, Núm. 1, pp. 47-51

2000

  1. A comparison between DFT and other ab initio schemes on the activation energy in the automerization of cyclobutadiene

    Chemical Physics Letters, Vol. 317, Núm. 3-5, pp. 245-251

1998

  1. Exchange and correlation Kohn-Sham functionals for the helium atom: Locality and homogeneity

    Chemical Physics Letters, Vol. 294, Núm. 4-5, pp. 314-318

  2. Improvement of multiconfigurational wave functions and energies by correlation energy functionals

    Journal of Physical Chemistry A, Vol. 102, Núm. 52, pp. 10900-10902

  3. On the application of the Kohn-Sham theory to the calculation of potential energy curves

    Chemical Physics Letters, Vol. 288, Núm. 2-4, pp. 418-422

1995

  1. Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111)

    Physical Review B, Vol. 52, Núm. 16, pp. 11998-12005

1994

  1. Applicability to atoms of a large set of correlation energy functinals

    International Journal of Quantum Chemistry, Vol. 52, Núm. 4, pp. 1027-1038