Publications by the researcher in collaboration with FERNANDO RUIPEREZ CILLAN (21)

2018

  1. Probing the structures and bonding of auropolyynes, Au - (C≡C)n - Au- (n = 1-3), using high-resolution photoelectron imaging

    Journal of Chemical Physics, Vol. 149, Núm. 14

2016

  1. Probing the electronic structure and Au - C chemical bonding in AuCn- And AuCnH- (n = 2, 4, and 6) using high-resolution photoelectron spectroscopy

    Journal of Chemical Physics, Vol. 145, Núm. 6

2015

  1. Performance of PNOF6 for Hydrogen Abstraction Reactions

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

  2. The Electronic Structure of the Al3- Anion: Is it Aromatic?

    Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

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. Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU

    Inorganic Chemistry, Vol. 52, Núm. 6, pp. 2838-2843

  3. Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 4, pp. 1148-1153

  4. Quantum chemical study of the reactions between Pd+/Pt + and H2O/H2S

    Chemistry - A European Journal, Vol. 19, Núm. 27, pp. 8832-8838

  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

2012

  1. A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)] +

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 26, pp. 9306-9310

  2. An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 24, pp. 8732-8741

  3. 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

  4. Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

    Journal of Inorganic Biochemistry, Vol. 117, pp. 118-123

2011

  1. A natural orbital functional for multiconfigurational states

    Journal of Chemical Physics, Vol. 134, Núm. 16

  2. Complete vs restricted active space perturbation theory calculation of the Cr2 potential energy surface

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 6, pp. 1640-1646

  3. Diradicals and diradicaloids in natural orbital functional theory

    ChemPhysChem, Vol. 12, Núm. 6, pp. 1061-1065

  4. Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study

    Inorganic Chemistry, Vol. 50, Núm. 19, pp. 9219-9229

  5. Homolytic molecular dissociation in natural orbital functional theory

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 45, pp. 20129-20135

  6. Natural orbital functional theory and reactivity studies of diradical rearrangements: Ethylene torsion as a case study

    ChemPhysChem, Vol. 12, Núm. 9, pp. 1673-1676