Browsing by Author Illas i Riera, Francesc

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Issue DateTitleAuthor(s)
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, P.; Rodriguez, J. 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, J. 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 SrCu2O3Graff, Cohen 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, Cohen 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
3-Oct-2016Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfacesPosada-Perez, Sergio; Viñes Solana, Francesc; Valero Montero, Rosendo; Rodríguez, J. 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
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
Jun-2017Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative casePueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
1988Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate-induced relaxation based on ab initio cluster-model calculationsRubio Martínez, Jaime; Illas i Riera, Francesc; Ricart, J. M.
1990Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio studyRicart, J. M.; Rubio Martínez, Jaime; Illas i Riera, Francesc
28-Feb-2018CO2 abatement using two-dimensional MXene carbidesMorales-García, Ángel; Fernández Fernández, Adrián; Viñes Solana, Francesc; Illas i Riera, Francesc
24-Jun-2004Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environmentsDomínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc