Showing results 101 to 120 of 197
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| Issue Date | Title | Author(s) |
| 1-Jan-2018 | Jacob's Ladder as Sketched by Escher: assessing the performance of broadly used density functionals on transition metal surface properties | Vega Dominguez, Lorena; Ruvireta Jurado, Judit; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 6-Dec-2016 | Kinetic Monte Carlo simulation of the water gas shift reaction on Cu(111) from density functional theory based calculations | Prats Garcia, Hèctor; Álvarez Falcón, Leny; Illas i Riera, Francesc; Sayós Ortega, Ramón |
| 2020 | Limitations of the equivalent core model for understanding core-level spectroscopies | Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 1999 | Local character of magnetic coupling in ionic solids | Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Calzado, C. J.; Sanz, J. F.; Malrieu, J. P.; Ben Amor, N.; Maynau, D. |
| 27-May-2016 | Magnetic coupling constants in three electrons three centres problems from effective Hamiltonian theory and validation of broken symmetry based approaches | Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 1999 | Magnetic coupling in the weac ferromagnet CuF2 | Reinhardt, P.; Habas, M. P.; Dovesi, R.; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 2002 | Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Iglesias, Òscar; Labarta, Amílcar |
| 2005 | Magnitude of interplane effective parameters in multilayered high-Tc cuprate superconductors | Muñoz Ramos, David; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 2000 | Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2 | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 18-Jan-2018 | Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology | Viñes Solana, Francesc; Konstantatos, Gerasimos; Illas i Riera, Francesc |
| 19-Dec-2016 | Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2 | Viñes Solana, Francesc; Bernechea, María; Konstantatos, Gerasimos; Illas i Riera, Francesc |
| 1993 | Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions | Pacchioni, Gianfranco; Sousa Romero, Carmen; Illas i Riera, Francesc; Parmigiani, Fulvio; Bagus, Paul S. |
| 22-Apr-2020 | Mechanisms of carbon dioxide reduction on strontium titanate perovskites | Terranova, Umberto; Viñes Solana, Francesc; Leeuw, Nora H. de; 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 |
| 25-Mar-2019 | Monte Carlo based methods applied to heterogeneous catalysis and gas separation | Prats Garcia, Hèctor |
| 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 |
| 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 |
| 10-Nov-2023 | Multiscale modelling of CO2 hydrogenation reactions on Ni-based catalysts | Lozano Reis, Pablo |
| 21-Jun-2023 | MXene Materials for CO(2) Capture and Transformation | Jurado Mañas, Anabel |
| 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. |
