Browsing by Author Illas i Riera, Francesc
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| Issue Date | Title | Author(s) |
|---|---|---|
| 3-Sep-2021 | Carbon Capture and Usage by MXenes | Morales-Salvador, Raul; Gouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Gomes, José R.B.; Illas i Riera, Francesc |
| 21-Feb-2017 | Carbon dissolution and segregation in platinum | Janthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; 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 |
| 4-Sep-2014 | Charge polarization at a Au-TiC interface and the generation of highly active and selective catalysts for the low-temperature water-gas shift reaction | Rodríguez, José A.; Ramírez, Pedro J.; Asara, Gian Giacomo; Viñes Solana, Francesc; Evans, Jaime; Liu, Ping; Ricart, Josep M.; Illas i Riera, Francesc |
| 15-Jul-2022 | Charting the Atomic C Interaction with Transition Metal Surfaces | Piqué, Oriol; Koleva, Iskra Z.; Bruix, Albert; Viñes Solana, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas i Riera, Francesc |
| 1988 | Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate-induced relaxation based on ab initio cluster-model calculations | Rubio Martínez, Jaime; Illas i Riera, Francesc; Ricart, Josep M. |
| 1990 | Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study | Ricart, Josep M.; Rubio Martínez, Jaime; Illas i Riera, Francesc |
| 28-Feb-2018 | CO2 abatement using two-dimensional MXene carbides | Morales García, Ángel; Fernández Fernández, Adrián; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 24-Jun-2004 | Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments | Domínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 15-Jan-2018 | Combining theory and experiment for multitechnique characterization of activated CO2 on transition metal carbide (001) surfaces | Kunkel, Christian; Viñes Solana, Francesc; Ramírez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc |
| Oct-2016 | Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivity | Prats Garcia, Hèctor; Gamallo Belmonte, Pablo; Illas i Riera, Francesc; Sayós Ortega, Ramón |
| 4-Sep-2020 | Computational Modelling of TiO2 and Mg-silicate nanoclusters and nanoparticles - Crystallinity and Astrophysical Implications | Macià Escatllar, Antoni |
| 1-Jul-2022 | Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies | López, Martí; Exner, Kai S.; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 2-Apr-2015 | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine | Albareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel |
| 2016 | Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO | Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 2002 | Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface | López, Núria (López Alonso); Paniagua, Juan Carlos; Illas i Riera, Francesc |
| 2000 | Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations | Graaf, Coen de; Illas i Riera, Francesc |
| 11-Apr-2019 | Correcting flaws in the assignment of nitrogen chemical environments in N-doped graphene | Figueras Valls, Marc; Villar-Garcia, Ignacio J.; Viñes Solana, Francesc; Sousa Romero, Carmen; de la Peña O'Shea, Victor A.; Illas i Riera, Francesc |
| 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 |
| 1-May-2020 | Critical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by δ-MoC(001): an ab initio thermodynamic and kinetic study | Jimenez-Orozco, Carlos; Flórez, Elisabeth; Viñes Solana, Francesc; Rodríguez, José A.; Illas i Riera, Francesc |