Browsing by Author Illas i Riera, Francesc

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Issue DateTitleAuthor(s)
1-Mar-2017Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theoryKunkel, Christian; Viñes Solana, Francesc; Lourenco, Mirtha A. O.; Ferreira, Paula; Gomes, José R. B.; Illas i Riera, Francesc
3-Aug-2016Single oxygen vacancies of (TiO2)35 as a prototype of reduced nanoparticle: implication for photocatalytic activityKim, Sunkyung; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
28-Jul-2017Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulkViñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Illas i Riera, Francesc; Bromley, Stefan Thomas
3-Dec-2022Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case StudyAllès, Miquel; Remesal, Elena R.; Illas i Riera, Francesc; Morales García, Ángel
29-Jun-2017Substrate-mediated single-atom isolation: dispersion of Ni and La on gamma-graphyneKim, Sunkyung; Gamallo Belmonte, Pablo; Viñes Solana, Francesc; Lee, Jin Yong; Illas i Riera, Francesc
4-Feb-2019Subsurface carbon: a general feature of noble metalsPiqué, Oriol; Koleva, Iskra Z.; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas i Riera, Francesc
6-Aug-2021Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 HydrogenationFigueras, Marc; Gutiérrez, Ramon A.; Viñes Solana, Francesc; Ramirez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc
14-Feb-2019Surface activity of early transition-metal oxycarbides: CO2 adsorption case studyKunkel, Christian; Viñes Solana, Francesc; Illas i Riera, Francesc
1-Mar-2017Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxidesViñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
13-Nov-2001The adsorption of nitromethane on the Au(111) surfaceGomes, José R. B.; Illas i Riera, Francesc
9-Jun-2014The Bending Machine: CO2 Activation and Hydrogenation on d-MoC(001) and b-Mo2C(001) Surfaces.Posada Pérez, Sergio; Viñes Solana, Francesc; Ramírez, Pedro J.; Vidal, Alba B.; Rodríguez, José A.; Illas i Riera, Francesc
17-Jun-2016The contact of graphene with Ni(111) surface: description by modern dispersive forces approachesMuñoz-Galán, Helena; Viñes Solana, Francesc; Gebhardt, Julian; Görling, Andreas; Illas i Riera, Francesc
1-Feb-2016The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activityPosada Pérez, Sergio; Ramírez, Pedro J.; Gutiérrez, Ramón A.; Stacchiola, Dario J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A.
11-Feb-2011The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6Zwijnenburg, M. A.; Sousa Romero, Carmen; Illas i Riera, Francesc; Bromley, Stefan Thomas
14-Feb-2023Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXeneGarcía-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
1990Theoretical analysis of the bonding of oxygen to Cu(100)Bagus, Paul S.; Illas i Riera, Francesc
16-Jul-2018Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysisValero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc
17-Feb-2014Theoretical modeling of heterogeneous catalysts based on platinum and cerium oxideBruix Fusté, Albert
2004Theoretical modeling of photon and electron-stimulated Na and K desorption from SiO2Domínguez-Ariza, David; López, Núria (López Alonso); Illas i Riera, Francesc; Pacchioni, Gianfranco; Madey, Theodore E.
2004Theoretical study of bulk and surface oxygen and aluminium vacancies in (alpha)-Al2O3Carrasco Rodríguez, Javier; Gomes, José R. B.; Illas i Riera, Francesc