Xabier López Pestaña-rekin lankidetzan egindako argitalpenak (35)

2023

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

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

2022

  1. Building machine learning assisted phase diagrams: Three chemically relevant examples

    AIP Advances, Vol. 12, Núm. 7

  2. Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

    Angewandte Chemie - International Edition, Vol. 61, Núm. 36

  3. The Wigner localization of interacting electrons in a one-dimensional harmonic potential

    The Journal of chemical physics, Vol. 157, Núm. 17, pp. 174107

2017

  1. Photosensitization mechanism of Cu(II) porphyrins

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 31, pp. 20533-20540

2013

  1. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 26, pp. 10996-11005

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

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

  3. The intrapair electron correlation in natural orbital functional theory

    Journal of Chemical Physics, Vol. 139, Núm. 23

  4. The one-electron picture in the piris natural orbital functional 5 (PNOF5)

    Theoretical Chemistry Accounts, Vol. 132, Núm. 2, pp. 1-11

2012

  1. Performance of PNOF5 natural orbital functional for radical formation reactions: Hydrogen atom abstraction and C-C and O-O homolytic bond cleavage in selected molecules

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2646-2652

  2. Sp 3 Hybrid orbitals and ionization energies of methane from PNOF5

    Chemical Physics Letters, Vol. 531, pp. 272-274

  3. The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory

    Journal of Chemical Physics, Vol. 136, Núm. 17

  4. The nature of chemical bonds from PNOF5 calculations

    ChemPhysChem, Vol. 13, Núm. 9, pp. 2297-2303

2011

  1. A natural orbital functional for multiconfigurational states

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

  2. Diradicals and diradicaloids in natural orbital functional theory

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

  3. Homolytic molecular dissociation in natural orbital functional theory

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 45, pp. 20129-20135

  4. Natural orbital functional theory and reactivity studies of diradical rearrangements: Ethylene torsion as a case study

    ChemPhysChem, Vol. 12, Núm. 9, pp. 1673-1676

2010

  1. Communication: The role of the positivity N-representability conditions in natural orbital functional theory

    Journal of Chemical Physics, Vol. 133, Núm. 11

  2. Communications: Accurate description of atoms and molecules by natural orbital functional theory

    Journal of Chemical Physics, Vol. 132, Núm. 3

  3. Complete basis set limit extrapolation calculations with PNOF3

    Chemical Physics Letters, Vol. 499, Núm. 1-3, pp. 164-167