Browsing by Author Illas i Riera, Francesc
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| Issue Date | Title | Author(s) |
|---|---|---|
| 19-Mar-2014 | A DF-vdW study of the CH4 adsorption on different Ni surfaces | González, Silvia; Viñes Solana, Francesc; García, Juan Fernando; Erazo, Yody; Illas i Riera, Francesc |
| 26-May-2020 | A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in Electrocatalysis | Granda Marulanda, Laura P.; Rendón Calle, Alejandra; Builes, Santiago; Illas i Riera, Francesc; Koper, Marc T. M.; Calle Vallejo, Federico |
| 16-Jan-2015 | A Study of Nanostructuring Effects on Model Heterogeneous Catalysts | Kozlov, Sergey |
| 5-May-2005 | A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides | Viñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc |
| 1985 | Ab initio cluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfaces | Illas i Riera, Francesc; Rubio Martínez, Jaime; Ricart, Josep M. |
| 1999 | Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems | Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 1999 | Ab initio study of the magnetic interactions in the spin-ladder compound SrCu2O3 | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L. |
| 1997 | Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4s | Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 1993 | Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides | Lorda Donat, Amparo; Illas i Riera, Francesc; Rubio Martínez, Jaime; Torrance, J. B. |
| 1997 | Absence of collective effects in Heisenberg systems with localized magnetic moments | Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Graaf, Coen de; Castell, O.; Casanovas Salas, Jordi |
| 2000 | Accurate prediction of large antiferromagnetic interactions in High-Tc HgBa2Can-1CunO2n+2+delta (n = 2,3) superconductor parent compounds | Muñoz Ramos, David; Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro |
| 1-Feb-2017 | Adding pieces to the CO/Pt(111) puzzle: the role of dispersion | Janthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas i Riera, Francesc |
| 1-Dec-2021 | Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects | Jurado, Anabel; Ibarra, Kevin; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc |
| 3-Oct-2016 | Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces | Posada Pérez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, José A.; Illas i Riera, Francesc |
| 2003 | Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100) | Markovits, A.; Paniagua, Juan Carlos; López, Núria (López Alonso); Minot, C.; Illas i Riera, Francesc |
| 9-Aug-2017 | An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations | Morales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc |
| 1997 | Antiferromagnetic exchange interactions from hybrid density functional theory | Martin, Richard L.; 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 |
| 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 |
| 20-Jan-2022 | Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides | Mazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias |