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Issue Date | Title | Author(s) |
---|---|---|
7-Nov-2019 | Thickness biased capture of CO2 on carbide MXenes | Morales García, Ángel; Mayans-Llorach, Marc; Viñes Solana, Francesc; Illas i Riera, Francesc |
9-May-2019 | Approaching the quantitative description of enantioselective adsorption by the density functional theory means | Viñes Solana, Francesc; Lamiel Garcia, Josep Oriol |
1-Feb-2018 | Properties of single oxygen vacancies on a realistic (TiO2)(84) nanoparticle: a challenge for density functionals | Morales García, Ángel; Lamiel Garcia, Josep Oriol; Valero Montero, Rosendo; Illas i Riera, Francesc |
3-Apr-2019 | Room temperature methane capture and activation by Ni clusters supported on TiC(001): effects of metal-carbide interactions on the cleavage of the C-H bond | Prats 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-2019 | First-principles study of the coexisting ferroelectric and ferromagnetic properties of the La0.75Bi0.25CrO3 compound | Martínez-Aguilar, E.; Hmok, HLinh; Ribas Ariño, Jordi; Siqueiros, J. M. |
5-Feb-2018 | Density functional theory-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processes | Alonso, Gerard; Bahamón García, Daniel; Keshavarz, Fatemeh; Giménez i Font, Xavier; Gamallo Belmonte, Pablo; Sayós Ortega, Ramón |
5-Feb-2016 | Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes | Vela Llausí, Sergi; Gourlaouen, Cristophe; Fumanal Quintana, María; Ribas Ariño, Jordi |
1-Jan-2016 | Large conductance switching in a single-molecule device through room temperature spin-dependent transport | Aragonès, Albert C.; Aravena Ponce, Daniel Alejandro; Cerda, Jorge I.; Acis-Castillo, Zulema; Li, Haipeng; Real, José Antonio; Sanz Carrasco, Fausto; Hihath, Josh; Ruiz Sabín, Eliseo; Díez Pérez, Ismael |
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