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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 |
| 6-May-2017 | Functionalization of γ-graphyne by transition metal adatoms | Kim, Sunkyung; Ruiz Puigdollers, Antonio; Gamallo Belmonte, Pablo; Viñes Solana, Francesc; Lee, Jin Yong |
| 1-Jul-2015 | Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of 𝛿-Bi2O3 | Galván, D.H.; Núñez-González, R.; Rangel, R.; Alemany i Cahner, Pere; Posada-Amarillas, A. |
| 30-Nov-2017 | Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+ | Sousa Romero, Carmen; Graaf, Coen de; Rudavskyi, Andrii; Broer, Ria |
| 28-Jan-2012 | Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces | Morón Tejero, Víctor; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
| 6-Jan-2014 | Remarks on the exact energy functional for fermions: an analysis using the Löwdin partitioning technique | Caballero Puig, Marc; Moreira, Ibério de Pinho Ribeiro; Bofill i Villà, Josep M. |
| 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 |
| 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 |
| 11-Feb-2011 | The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6 | Zwijnenburg, M. A.; Sousa Romero, Carmen; Illas i Riera, Francesc; Bromley, Stefan Thomas |
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