Browsing by Author Illas i Riera, Francesc
Showing results 142 to 161 of 197
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Issue Date | Title | Author(s) |
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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 |
3-Dec-2022 | Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study | Allès, Miquel; Remesal, Elena R.; Illas i Riera, Francesc; Morales García, Ángel |
29-Jun-2017 | Substrate-mediated single-atom isolation: dispersion of Ni and La on gamma-graphyne | Kim, Sunkyung; Gamallo Belmonte, Pablo; Viñes Solana, Francesc; Lee, Jin Yong; Illas i Riera, Francesc |
4-Feb-2019 | Subsurface carbon: a general feature of noble metals | Piqué, Oriol; Koleva, Iskra Z.; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas i Riera, Francesc |
6-Aug-2021 | Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 Hydrogenation | Figueras, Marc; Gutiérrez, Ramon A.; Viñes Solana, Francesc; Ramirez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc |
14-Feb-2019 | Surface activity of early transition-metal oxycarbides: CO2 adsorption case study | Kunkel, Christian; Viñes Solana, Francesc; Illas i Riera, Francesc |