Publicaciones en las que colabora con MARIO PIRIS SILVERA (13)

2015

  1. Performance of PNOF6 for Hydrogen Abstraction Reactions

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

2014

  1. Assessment of the second-order perturbative corrections to PNOF5

    Molecular Physics, Vol. 112, Núm. 5-6, pp. 1-8

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. Computational study of Be2 using Piris natural orbital functionals

    Journal of Molecular Modeling, Vol. 19, Núm. 5, pp. 1967-1972

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

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

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

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

2008

  1. Magnetic endohedral transition-metal-doped semiconduncting-nanoclusters

    Chemistry - A European Journal, Vol. 14, Núm. 28, pp. 8547-8554

2007

  1. Endohedral (X@ZniSi)i-4-16 .0,± nanoclusters, X = Li, Na, K, Cl, Br

    Journal of Physical Chemistry C, Vol. 111, Núm. 9, pp. 3560-3565

  2. Endohedral stannaspherenes Mn@Sn12 and its dimer: Ferromagnetic or antiferromagnetic?

    ChemPhysChem, Vol. 8, Núm. 14, pp. 2096-2099