Showing results 15 to 34 of 34
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| Issue Date | Title | Author(s) |
| 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 |
| 3-Jan-2020 | Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis | Valero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc |
| 7-May-2020 | Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysis | Morales García, Ángel; Valero Montero, Rosendo; 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. |
| Jun-2020 | On the C(1s) core level binding energy calculations of MXene carbides. A theoretical approach | García-Romeral González, Néstor Mauricio |
| 1-Aug-2017 | Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticles | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 1-Feb-2018 | Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionals | Morales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 25-Jun-2018 | Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theory | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 2-Oct-2023 | Role of N Doping in the Reduction of Titania Nanostructures | Remesal, Elena R.; Morales García, Ángel; Illas i Riera, Francesc |
| Jan-2022 | Single-Atom Catalysts Based on O-Functionalized MXenes | Buturca, Maria Andreea |
| Jan-2021 | Single-Atoms Catalysts based on MXenes | Pibernat Cabañas, Sara |
| 3-Dec-2022 | Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study | Allès, Miquel; Remesal, Elena R.; Illas i Riera, Francesc; Morales García, Ángel |
| 6-Feb-2022 | Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4 at ambient conditions | Karaouzène, Lotfi I.; Ouahrani, Tarik; Morales García, Ángel; Errandonea, Daniel |
| 16-Jul-2018 | Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysis | Valero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc |
| 29-Sep-2023 | Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions | Ouahrani, Tarik; Boufatah, Reda M.; Bendaoudi, Loubna; Bedrane, Zeyneb; Morales García, Ángel; Errandonea, Daniel |
| 1-Dec-2021 | Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions | López, Martí; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 7-Nov-2019 | Thickness biased capture of CO2 on carbide MXenes | Morales García, Ángel; Mayans-Llorach, Marc; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 2023 | Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models | Morales García, Ángel; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 25-May-2018 | Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation | Morales-Salvador, Raul; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 14-Apr-2019 | Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles | Morales García, Ángel; Macià Escatllar, Antoni; Illas i Riera, Francesc; Bromley, Stefan Thomas |
