Titanium dioxide DFT Molecular dynamics QM-MM CAR PARRINELLO CAR-PARRINELLO COMPUTER SIMULATION CONTINUUM SOLVENT MODEL Density functional theory MODELO DE SOLVENTE CONTINUO PPW Periodic boundary conditions Phase interfaces Reaction kinetics SILICA SURFACE SIMULACION COMPUTACIONAL SUPERFICIE DE SILICA SUPERFICIE DE TITANIA Solid-liquid interfaces TITANIA SURFACE TiO UMBRELLA SAMPLING Car-Parrinello molecular dynamics simulations Dielectric functions Enzymes Farnesyl pyrophosphate synthase Methanol Molecular dynamics simulations Oxide minerals Thin films