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Issue Date | Title | Author(s) |
---|---|---|
25-Jul-2017 | Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption | Ruiz Puigdollers, Antonio; Illas i Riera, Francesc; Pacchioni, Gianfranco |
1-Jan-2018 | Jacob's Ladder as Sketched by Escher: assessing the performance of broadly used density functionals on transition metal surface properties | Vega Dominguez, Lorena; Ruvireta Jurado, Judit; Viñes Solana, Francesc; Illas i Riera, Francesc |
15-Mar-2022 | Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts | Keyhanian, Masoomeh; Farmanzadeh, David; Morales García, Ángel; 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 |
19-Jul-2019 | Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples | Sousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc |
14-Feb-2023 | Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene | García-Romeral, Néstor; Morales-García, Ángel; Viñes Solana, Francesc; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
6-Apr-2022 | Challenges of modeling nanostructured materials for photocatalytic water splitting | Samanta, Bipasa; Morales García, Ángel; Illas i Riera, Francesc; Goga, Nicolae; Anta, Juan Antonio; Calero, Sofia; Beberle-Hütter, Anja; Libisch, Florian; Muñoz-García, Ana B.; Pavone, Michele; Caspary Toroker, Maytal |
5-May-2005 | A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides | Viñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc |
13-Mar-2015 | Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces | Iglesias-Juez, Ana; Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol; Fernandez-Garcia, Marcos; Illas i Riera, Francesc |
2015 | Methane capture at room temperature: adsorption on cubic d-MoC and orthorhombic b-Mo2C molybdenum carbide (001) surfaces | Posada Pérez, Sergio; Politi, José Roberto S.; Viñes Solana, Francesc; Illas i Riera, Francesc |
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