Publicaciones en las que colabora con MARIO PIRIS SILVERA (38)

2023

  1. Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 229-248

2021

  1. Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Theoretical Chemistry Accounts, Vol. 140, Núm. 6

2019

  1. Advances in approximate natural orbital functional theory

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 155-177

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. Performance of PNOF6 for Hydrogen Abstraction Reactions

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

2014

  1. Perspective on natural orbital functional theory

    International Journal of Quantum Chemistry, Vol. 114, Núm. 18, pp. 1169-1175

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

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

  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

  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. 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