Browsing by Author Morales García, Ángel

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Showing results 1 to 18 of 18
Issue DateTitleAuthor(s)
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
Jul-2020Carbide MXenes Surface Tension Effect on CO2 CaptureDolz Garcia, Daniel
28-Feb-2018CO2 abatement using two-dimensional MXene carbidesMorales García, Ángel; Fernández Fernández, Adrián; Viñes Solana, Francesc; Illas i Riera, Francesc
1-Sep-2019Electronic properties of realistic anatase TiO2 nanoparticles from G(0)W(0) calculations on a Gaussian and plane waves schemeMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
7-Jan-2021Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical ActivityDolz Garcia, Daniel; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc
3-Apr-2020Facile heterogeneously catalyzed nitrogen rixation by MXenesGouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Gomes, José R.B.; Illas i Riera, Francesc
3-Jan-2020Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysisValero Montero, Rosendo; Morales García, Ángel; Illas i Riera, Francesc
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
16-Sep-2019MXenes as promising catalysts for water dissociationGouveia, José D.; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc; Gomes, José R. B.
Jun-2020On the C(1s) core level binding energy calculations of MXene carbides. A theoretical approachGarcía-Romeral González, Néstor Mauricio
1-Aug-2017Performance of the G(0)W(0) method in predicting the electronic gap of TiO2 nanoparticlesMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
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
25-Jun-2018Reliable and computationally affordable prediction of the energy gap of (TiO2)(n) (10 <= n <= 563) nanoparticles from density functional theoryMorales García, Ángel; Valero Montero, Rosendo; Illas i Riera, Francesc
Jan-2021Single-Atoms Catalysts based on MXenesPibernat Cabañas, Sara
16-Jul-2018Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysisValero Montero, Rosendo; Morales García, Ángel; 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
25-May-2018Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activationMorales-Salvador, Raul; Morales García, Ángel; Viñes Solana, Francesc; Illas i Riera, Francesc
14-Apr-2019Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticlesMorales García, Ángel; Macià Escatllar, Antoni; Illas i Riera, Francesc; Bromley, Stefan Thomas