Browsing by Author Illas i Riera, Francesc

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Issue DateTitleAuthor(s)
19-Mar-2014A DF-vdW study of the CH4 adsorption on different Ni surfacesGonzález, Silvia; Viñes Solana, Francesc; García, Juan Fernando; Erazo, Yody; Illas i Riera, Francesc
26-May-2020A Semiempirical Method to Detect and Correct DFT-Based Gas-Phase Errors and Its Application in ElectrocatalysisGranda Marulanda, Laura P.; Rendón Calle, Alejandra; Builes, Santiago; Illas i Riera, Francesc; Koper, Marc T. M.; Calle Vallejo, Federico
16-Jan-2015A Study of Nanostructuring Effects on Model Heterogeneous CatalystsKozlov, Sergey
5-May-2005A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbidesViñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc
1985Ab initio cluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfacesIllas i Riera, Francesc; Rubio Martínez, Jaime; Ricart, Josep M.
1999Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional SystemsMoreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
1999Ab initio study of the magnetic interactions in the spin-ladder compound SrCu2O3Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L.
1997Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4sMoreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
1993Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxidesLorda Donat, Amparo; Illas i Riera, Francesc; Rubio Martínez, Jaime; Torrance, J. B.
1997Absence of collective effects in Heisenberg systems with localized magnetic momentsIllas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Graaf, Coen de; Castell, O.; Casanovas Salas, Jordi
2000Accurate prediction of large antiferromagnetic interactions in High-Tc HgBa2Can-1CunO2n+2+delta (n = 2,3) superconductor parent compoundsMuñoz Ramos, David; Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro
1-Feb-2017Adding pieces to the CO/Pt(111) puzzle: the role of dispersionJanthon, Patanachai; Viñes Solana, Francesc; Sirijaraensre, Jakkapan; Limtrakul, Jumras; Illas i Riera, Francesc
1-Dec-2021Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effectsJurado, Anabel; Ibarra, Kevin; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc
3-Oct-2016Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfacesPosada Pérez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, José A.; Illas i Riera, Francesc
2003Adsorption 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-2017An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculationsMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
1997Antiferromagnetic exchange interactions from hybrid density functional theoryMartin, Richard L.; Illas i Riera, Francesc
30-Apr-2010Apparent Scarcity of Low-Density Polymorphs of Inorganic SolidsZwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas
19-Jul-2019Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examplesSousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
20-Jan-2022Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxidesMazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias