Publicaciones en las que colabora con Xabier López Pestaña (31)

2019

  1. Performance of the NOF-MP2 method in hydrogen abstraction reactions

    Theoretical Chemistry Accounts, Vol. 138, Núm. 7

2016

  1. The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

    Chemistry - A European Journal, Vol. 22, Núm. 12, pp. 4109-4115

2015

  1. H4: A challenging system for natural orbital functional approximations

    Journal of Chemical Physics, Vol. 143, Núm. 16

  2. PNOF5 calculations based on the “thermodynamic fragment energy method”: CnH2n+2 (n = 1, 10) and (FH)n (n = 1, 8) as test cases

    Theoretical Chemistry Accounts, Vol. 134, Núm. 12, pp. 1-7

  3. Performance of PNOF6 for Hydrogen Abstraction Reactions

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

2014

  1. Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. the hydrogen molecule as a test case

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 47, Núm. 1

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. The intrapair electron correlation in natural orbital functional theory

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

  3. 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