Density functional calculations Force field Ultra-thin films Nucleation Molecular dynamics Iron Nucleation and growth Dioxyde de titane Nanocrystal Structure Lithium compounds Hydrogen bonds Grazing incidence X-ray diffraction XPS Platinum Microstructure NANOKIN code Magnetic properties of nanostructures Raman spectra Magnetic properties and materials Antibacterial activity Lattice dynamics Intercalation compounds Phase transition Gold nanoparticles Magnesium oxides Magnesium compounds Li-ion batteries Metal oxide nanoparticles FTIR Metal-insulator boundaries Density functional theory Phonons X-ray diffraction Interfaces Thin films Carbon monoxide oxidation Iron aluminide Conduction bands Carbon Water DFT Clusters GISAXS Edgeworth expansion Layered compounds Path integrals Olivine Argent Raman spectroscopy Ab initio calculations Computer simulation Couches minces Effets quantiques nucléaires Nanoparticles Metal/oxide interface Defects Model catalyst Magnetron sputtering Intégrales de chemin Vibrational spectroscopy Scanning tunneling microscopy Local structure Quantum nuclear effects Segregation Monolayers 7322−f Grazing incidence small angle X-ray scattering Quantum thermal bath Magnetic properties Silver Solid-state dewetting Palladium Oxides Optical properties Cobalt Nuclear quantum effects Heterogeneous catalysis Out-of-equilibrium dynamic properties MgO Numerical simulation studies FTIR spectroscopy Metals Oxygen Chemical bonding Adsorption ZnO Spinel Oxidation Miscibility gap III-V semiconductors Iron compounds Nanostructures Lithium-ion batteries Chemisorption Surface science EPR Magnesium oxide Lithium batteries Faceting