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| Issue Date | Title | Author(s) |
|---|---|---|
| 5-Apr-2018 | Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes | Costa Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 30-Apr-2010 | Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids | Zwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 3-Jan-2008 | Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces | Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso) |
| 8-Aug-2018 | Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation | López Berbel, Martí; Broderick, Luke; Carey, John J.; Viñes Solana, Francesc; Nolan, Michael; Illas i Riera, Francesc |
| 7-Apr-2018 | On the prediction of core level binding energies in molecules, surfaces and solids | Viñes Solana, Francesc; Sousa Romero, Carmen; 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 |
| 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 |
| 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 |
| 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 |
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