FERNANDO
RUIPEREZ CILLAN
PROFESORADO ADJUNTO
JESUS
UGALDE URIBE-ETXEBARRIA
PROFESORADO CATEDRATICO/A DE UNIVERSIDAD
Publicaciones en las que colabora con JESUS UGALDE URIBE-ETXEBARRIA (21)
2018
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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
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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
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Performance of PNOF6 for Hydrogen Abstraction Reactions
Journal of Physical Chemistry A, Vol. 119, Núm. 27, pp. 6981-6988
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The Electronic Structure of the Al3- Anion: Is it Aromatic?
Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614
2014
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Aluminium in biological environments: A computational approach
Computational and Structural Biotechnology Journal
2013
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Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective
Journal of Chemical Physics, Vol. 138, Núm. 15
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Molecules with high bond orders and ultrashort bond lengths: CrU, MoU, and WU
Inorganic Chemistry, Vol. 52, Núm. 6, pp. 2838-2843
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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
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Quantum chemical study of the reactions between Pd+/Pt + and H2O/H2S
Chemistry - A European Journal, Vol. 19, Núm. 27, pp. 8832-8838
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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
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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
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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
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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
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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
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A natural orbital functional for multiconfigurational states
Journal of Chemical Physics, Vol. 134, Núm. 16
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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
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Diradicals and diradicaloids in natural orbital functional theory
ChemPhysChem, Vol. 12, Núm. 6, pp. 1061-1065
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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
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Homolytic molecular dissociation in natural orbital functional theory
Physical Chemistry Chemical Physics, Vol. 13, Núm. 45, pp. 20129-20135
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Natural orbital functional theory and reactivity studies of diradical rearrangements: Ethylene torsion as a case study
ChemPhysChem, Vol. 12, Núm. 9, pp. 1673-1676