Showing results 94 to 113 of 199
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| Issue Date | Title | Author(s) |
| 28-Aug-2019 | Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions | Gomes, José R. B.; Viñes Solana, Francesc; Illas i Riera, Francesc; Fajin, Jose L. C. |
| 2006 | Importance of the embedding environment on the strain within small rings in siliceous materials | Bromley, Stefan Thomas; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Wojdel, Jacek C. |
| 1-Sep-2021 | Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions | Sargeant, Elizabeth; Illas i Riera, Francesc; Rodríguez, Paramaconi; Calle Vallejo, Federico |
| 2005 | Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies | Rodríguez, José A.; Liu, Ping; Gomes, J.; Nakamura, K.; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 2002 | The interaction of Pd with (alpha)-AI2O3(0001): A case study of modeling the metal-oxide interface on complex substrates | Gomes, José R. B.; Illas i Riera, Francesc; Cruz Hernández, N.; Márquez Cruz, Antonio Marcial; Sanz, J. F. |
| 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 |
| 2-Jan-2014 | Ionic liquid chiral resolution: methyl 2-ammonium chloride propanoate on Al(854)S surface | Jalili, Nobar; Ansari, Narjes; Viñes Solana, Francesc; Illas i Riera, Francesc; Nazari, Fariba |
| 1994 | Ionic-covalent transition in titanium oxides | Sousa Romero, Carmen; Illas i Riera, Francesc |
| 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. |
