Jesús María Ugalde Uribe-Etxebarria-rekin lankidetzan egindako argitalpenak (17)

2015

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

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

  2. The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: A first-principles study

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 8, pp. 6076-6086

2014

  1. Benchmark assessment of density functional methods on group II-VI MX (M = Zn, Cd; X = S, Se, Te) quantum dots

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 1, pp. 76-89

  2. Quantum dot photoactivation of Pt(IV) anticancer agents: Evidence of an electron transfer mechanism driven by electronic coupling

    Journal of Physical Chemistry C, Vol. 118, Núm. 16, pp. 8712-8721

2013

  1. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 26, pp. 10996-11005

  2. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics, Vol. 138, Núm. 15

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

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

  4. On the directionality of halogen bonding

    Physical Chemistry Chemical Physics, Vol. 15, Núm. 25, pp. 10350-10357

2012

  1. A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures

    Journal of Materials Chemistry, Vol. 22, Núm. 40, pp. 21453-21465

  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. Ion energetics in electron-rich nanoplasmas

    New Journal of Physics, Vol. 14

  4. Modeling surface passivation of ZnS quantum dots

    Journal of Physical Chemistry C, Vol. 116, Núm. 4, pp. 2740-2750

  5. Unexpected trends in halogen-bond based noncovalent adducts

    Chemical Communications, Vol. 48, Núm. 62, pp. 7708-7710

2011

  1. 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

  2. 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

  3. Pro-oxidant activity of aluminum: Stabilization of the aluminum superoxide radical ion

    Journal of Physical Chemistry A, Vol. 115, Núm. 24, pp. 6717-6723

2010

  1. Aromaticity in All-Metal Rings

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters (CRC Press), pp. 323-337