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Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg.Theoretical investigation of stilbene as photochromic spin coupler.Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces.Theoretical approaches to excited-state-related phenomena in oxide surfaces.Desulfurization of thiophene on Au/TiC(001): Au-C interactions and charge polarization.Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog.Ab INITIO COMPUTATIONAL MODELS IN MATERIALS SCIENCE: A COMMON PLAYGROUND FOR SURFACE CHEMISTRY AND SOLID-STATE PHYSICSCorrection: Two-dimensional nitrides as highly efficient potential candidates for CO capture and activationTuning transition metal carbide activity by surface metal alloying: a case study on CO capture and activationHighly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and StabilityCO interaction with violarite (FeNiS) surfaces: a dispersion-corrected DFT studyZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivityEffect of Nanostructuring on the Reactivity of Zirconia: A DFT+U Study of Au Atom AdsorptionStructure and Properties of Zirconia Nanoparticles from Density Functional Theory CalculationsSurfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C.Nature of Ag Islands and Nanoparticles on the CeO2(111) SurfaceO2 Activation by Au5 Clusters Stabilized on Clean and Electron-Rich MgO Stepped SurfacesEnhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin filmsPost Hartree-Fock and Density Functional Theory FormalismsBonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theoryAdsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surfaceBonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theoryElectronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surfaceVibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculationsInteraction of H2 with strained rings at the silica surface from ab initio calculations29Si solid state NMR of hydroxyl groups in silica from first principle calculationsAdsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2SurfaceElectric field effects in heterogeneous catalysisTriplet–singlet gap in structurally flexible organic diradicalsTheoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicalsUnderstanding W Doping in Wurtzite ZnOGeneral concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysisCombining Theory and Experiment for Multitechnique Characterization of Activated CO2 on Transition Metal Carbide (001) SurfacesBiogas Upgrading by Transition Metal CarbidesCO2 abatement using two-dimensional MXene carbidesAn Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure CalculationsEffective and Highly Selective CO Generation from CO2 Using a Polycrystalline α-Mo2C CatalystAdding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
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Spaans chemicus
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Spanish Chemist
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chimiste espagnol
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químico y catedrático español
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas Riera
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Francesc Illas
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