Showing results 137 to 156 of 197
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| Issue Date | Title | Author(s) |
| 1-Apr-2016 | Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs | Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Lee, Jin Yong; Illas i Riera, Francesc |
| 1995 | Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111) | Clotet, A.; Ricart, Josep M.; Casanovas Salas, Jordi; Illas i Riera, Francesc; San Fabián, E.; Moscardó, F. |
| 28-Jan-2016 | Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements | Pueyo Bellafont, Noèlia; Alvarez Saiz, Gabriel; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 1-Aug-2017 | Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticles | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 12-Jan-2016 | Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces | Pueyo Bellafont, Noèlia; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 5-Apr-2018 | Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes | Costa Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 29-Jan-2017 | Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP | Pueyo Bellafont, Noèlia; Viñes Solana, Francesc; Hieringer, Wolfgang; Illas i Riera, Francesc |
| 21-Jan-2017 | Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals | Lamiel Garcia, Josep Oriol; Cuko, Andi; Calatayud, Mònica; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 1-Feb-2018 | Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionals | Morales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 21-Jul-2010 | Prospective role of multicenter bonding for efficient and selective hydrogen transport | Stradi, Daniele; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 25-Jul-2017 | Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption | Ruiz Puigdollers, Antonio; Illas i Riera, Francesc; Pacchioni, Gianfranco |
| 25-Jun-2018 | Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theory | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 2002 | Rigorous characterization of oxygen vacancies in ionic oxides | Mori-Sánchez, P.; Recio, J. M.; Silvi, B.; Sousa Romero, Carmen; Martín Pendás, A.; Luaña, Víctor; Illas i Riera, Francesc |
| 20-Jun-2018 | Robustness of surface activity electronic structure-based descriptors of transition metals | Vega Dominguez, Lorena; Martínez, Biel; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 2003 | The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parameters | Gellé, Alain; Munzarová, Markéta L.; Lepetit, Marie-Bernadette; Illas i Riera, Francesc |
| 2-Oct-2023 | Role of N Doping in the Reduction of Titania Nanostructures | Remesal, Elena R.; Morales García, Ángel; Illas i Riera, Francesc |
| 3-Apr-2019 | Room temperature methane capture and activation by Ni clusters supported on TiC(001): effects of metal-carbide interactions on the cleavage of the C-H bond | Prats Garcia, Hèctor; Gutiérrez, Ramón A.; Piñero, Juan José; Viñes Solana, Francesc; Bromley, Stefan Thomas; Ramírez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc |
| 1-Mar-2017 | Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory | Kunkel, Christian; Viñes Solana, Francesc; Lourenco, Mirtha A. O.; Ferreira, Paula; Gomes, José R. B.; Illas i Riera, Francesc |
| 3-Aug-2016 | Single oxygen vacancies of (TiO2)35 as a prototype of reduced nanoparticle: implication for photocatalytic activity | Kim, Sunkyung; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc |
| 28-Jul-2017 | Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk | Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Illas i Riera, Francesc; Bromley, Stefan Thomas |
