Mario Piris Silvera-rekin lankidetzan egindako argitalpenak (30)

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. Second-row transition-metal doping of (ZniSi), i = 12, 16 nanoclusters: Structural and magnetic properties

    Computation, Vol. 1, Núm. 3, pp. 31-45

  4. The intrapair electron correlation in natural orbital functional theory

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

  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

  6. 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. Self-assembling endohedrally doped CdS nanoclusters: New porous solid phases of CdS

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 27, pp. 9676-9682

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

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

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

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

  5. 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

  5. Thermal stability of endohedral first-row transition-metal TM@Zn iSi Structures, i = 12, 16

    Journal of Physical Chemistry C, Vol. 115, Núm. 16, pp. 7829-7835

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