Dossier kimo informática 2014
Ab initio compact group model potentials for describing environment effects in cluster calculations
High Water−Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size
Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO 2 and Ce 2 O 3
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study
Role of the Si–Si bond stability in the first stages of Ti diffusion on a Si(111) 2×1 surface. A periodic DFT study
Communication: Improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons
Designing a new generation of catalysts: Water gas shift reaction example
Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction
Au ↔ N Synergy and N-Doping of Metal Oxide-Based Photocatalysts
Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water
Transport Properties in the CeO 2– x (111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration
Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation
Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations
Unraveling the Nature of the Oxide–Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts
Ab initio group model potentials including electron correlation effects