Publicaciones en las que colabora con Jesús María Ugalde Uribe-Etxebarria (25)

2023

  1. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

  2. Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 5

2015

  1. Homopolymerization of ethylene by palladium phosphine sulfonate catalysts: The role of structural and environmental factors

    Organometallics, Vol. 34, Núm. 1, pp. 373-380

  2. Performance of PNOF6 for Hydrogen Abstraction Reactions

    Journal of Physical Chemistry A, Vol. 119, Núm. 27, pp. 6981-6988

  3. The Electronic Structure of the Al3- Anion: Is it Aromatic?

    Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

2013

  1. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics, Vol. 138, Núm. 15

  2. Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU

    Inorganic Chemistry, Vol. 52, Núm. 6, pp. 2838-2843

  3. Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 4, pp. 1148-1153

  4. Quantum chemical study of the reactions between Pd+/Pt + and H2O/H2S

    Chemistry - A European Journal, Vol. 19, Núm. 27, pp. 8832-8838

  5. The natural orbital functional theory of the bonding in Cr2, Mo2 and W2

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 6, pp. 2055-2062

2011

  1. A natural orbital functional for multiconfigurational states

    Journal of Chemical Physics, Vol. 134, Núm. 16

  2. Complete vs restricted active space perturbation theory calculation of the Cr2 potential energy surface

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 6, pp. 1640-1646

  3. Diradicals and diradicaloids in natural orbital functional theory

    ChemPhysChem, Vol. 12, Núm. 6, pp. 1061-1065