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

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