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| Issue Date | Title | Author(s) |
|---|---|---|
| 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 |
| 16-Sep-2019 | MXenes as promising catalysts for water dissociation | Gouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc; Gomes, José R. B. |
| 31-Jan-2020 | Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts | Pajares, Arturo; Prats Garcia, Hèctor; Romero, Alexandre; Viñes Solana, Francesc; Ramírez de la Piscina, Pilar; Sayós Ortega, Ramón; Homs Martí, Narcís; Illas i Riera, Francesc |
| 6-Sep-2014 | Bulk properties of transition metals: a challenge for the design of universal density functionals | Janthon, Patanachai; Luo, Sijie (Andy); Kozlov, Sergey; Viñes Solana, Francesc; Limtrakul, Jumras; Truhlar, Donald G.; Illas i Riera, Francesc |
| 7-Jan-2021 | Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity | Dolz Garcia, Daniel; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc |
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