1. Dipòsit Digital de la Universitat de Barcelona

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Results 61-68 of 68 (Search time: 0.033 seconds).
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Issue DateTitleAuthor(s)
15-Dec-2015Unexpectedly large impact of van der Waals interactions on the description of heterogeneous catalyzed reactions: the water gas shift reaction on Cu(321) as a case examplePrats Garcia, Hèctor; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón; Illas i Riera, Francesc
7-Nov-2019Thickness biased capture of CO2 on carbide MXenesMorales García, Ángel; Mayans-Llorach, Marc; Viñes Solana, Francesc; Illas i Riera, Francesc
9-May-2019Approaching the quantitative description of enantioselective adsorption by the density functional theory meansViñes Solana, Francesc; Lamiel Garcia, Josep Oriol
1-Feb-2018Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionalsMorales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc
3-Apr-2019Room temperature methane capture and activation by Ni clusters supported on TiC(001): effects of metal-carbide interactions on the cleavage of the C-H bondPrats Garcia, Hèctor; Gutiérrez, Ramón A.; Piñero, Juan José; Viñes Solana, Francesc; Bromley, Stefan Thomas; Ramírez, Pedro J.; Rodríguez, José A.; Illas i Riera, Francesc
10-Sep-2019First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compoundMartínez-Aguilar, E.; Hmok, HLinh; Ribas Ariño, Jordi; Siqueiros, J. M.
5-Feb-2018Density functional theory-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processesAlonso, Gerard; Bahamón García, Daniel; Keshavarz, Fatemeh; Giménez i Font, Xavier; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón
5-Feb-2016Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine ComplexesVela Llausí, Sergi; Gourlaouen, Cristophe; Fumanal Quintana, María; Ribas Ariño, Jordi

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