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Issue DateTitleAuthor(s)
18-Jan-2018Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle MorphologyViñes Solana, Francesc; Konstantatos, Gerasimos; 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
30-Apr-2010Apparent Scarcity of Low-Density Polymorphs of Inorganic SolidsZwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas
21-Jul-2010Prospective role of multicenter bonding for efficient and selective hydrogen transportStradi, Daniele; Illas i Riera, Francesc; Bromley, Stefan Thomas
5-Apr-2018Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear ComplexesCosta Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
1-Feb-2016The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activityPosada Pérez, Sergio; Ramírez, Pedro J.; Gutiérrez, Ramón A.; Stacchiola, Dario J.; Viñes Solana, Francesc; Liu, Ping; Illas i Riera, Francesc; Rodriguez, José A.
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
7-May-2020Morphology of TiO2 nanoparticles as fingerprint for the transient absorption spectra: implications for photocatalysisMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
2-Apr-2015Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphineAlbareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel