Browsing by Author Illas i Riera, Francesc
Showing results 78 to 97 of 197
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| Issue Date | Title | Author(s) |
|---|---|---|
| 3-Apr-2020 | Facile heterogeneously catalyzed nitrogen rixation by MXenes | Gouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Gomes, José R. B.; Illas i Riera, Francesc |
| 2004 | First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides | Carrasco Rodríguez, Javier; López, Núria (López Alonso); Illas i Riera, Francesc |
| 2006 | First principles calculations of the atomic and electronic structure of F centers in bulk and on the (001) surface of SrTiO3 | Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso); Kotomin, E. A.; Zhukovskii, Yu. F.; Evarestov, R. A. (Robert Aleksandrovich); Mastrikov, Yu. A.; Piskunov, S.; Maier, J. |
| 2007 | First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter | Loschen, Christoph; Carrasco Rodríguez, Javier; Neyman, Konstantin M.; Illas i Riera, Francesc |
| 2006 | First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors | Moreira, Ibério de Pinho Ribeiro; Calzado, C. J.; Malrieu, J. P.; Illas i Riera, Francesc |
| 2005 | First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of (alpha)-Al2O3 | Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc |
| 18-Dec-2014 | Fundamentals of methanol synthesis on metal carbide based catalysts: activation of CO2 and H2 | Posada Pérez, Sergio; Viñes Solana, Francesc; Rodríguez, José A.; Illas i Riera, Francesc |
| 5-May-2018 | General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis | Prats Garcia, Hèctor; Illas i Riera, Francesc; Sayós Ortega, Ramón |
| 1994 | Ground and excited states of KNiF3: An ab initio cluster-model approach | Casanovas Salas, Jordi; Illas i Riera, Francesc |
| 2003 | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | Domínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco |
| 12-Mar-2018 | Heterogeneous catalysis of green chemistry reactions on molybdenum carbide based catalysts | Posada Pérez, Sergio |
| 16-Jun-2016 | Highly active Au/d-MoC and Cu/d-MoC catalysts for the conversion of CO2: The metal/C ratio as a key factor defining activity, selectivity and stability | Posada Pérez, Sergio; Ramírez, Pedro J.; Evans, Jaime; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A. |
| 21-Nov-2017 | Highly active Au/delta-MoC and Au/beta- Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance | Posada Pérez, Sergio; Gutiérrez, Ramón A.; Zuo, Zhijun; Ramírez, Pedro J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodríguez, José A. |
| 5-Jul-2023 | How does thickness affect magnetic coupling in Ti-based MXenes | García-Romeral, Néstor; Morales García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 19-Dec-2013 | Hydroxyl identification on ZnO by infrared spectroscopies: theory and experiment | Viñes Solana, Francesc; Iglesias-Juez, Ana; Illas i Riera, Francesc; Fernandez-Garcia, Marcos |
| 28-Aug-2019 | Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions | Gomes, José R. B.; Viñes Solana, Francesc; Illas i Riera, Francesc; Fajin, Jose L. C. |
| 2006 | Importance of the embedding environment on the strain within small rings in siliceous materials | Bromley, Stefan Thomas; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Wojdel, Jacek C. |
| 1-Sep-2021 | Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions | Sargeant, Elizabeth; Illas i Riera, Francesc; Rodríguez, Paramaconi; Calle Vallejo, Federico |
| 2005 | Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies | Rodríguez, José A.; Liu, Ping; Gomes, J.; Nakamura, K.; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 2002 | The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates | Gomes, José R. B.; Illas i Riera, Francesc; Cruz Hernández, N.; Márquez Cruz, Antonio Marcial; Sanz, J. F. |