Ab-initio calculations of charge exchange in ion-surface collisions: an embedded-cluster approach
Ab-initio Calculations of Energies and Self-Diffusion on Flat and Stepped Surfaces of Al and their Implications on Crystal Growth
Ab-initio calculations of spin tunneling through an indirect barrier
Ab-initio calculations of the Optical band-gap of TiO2 thin films
Ab-initio calculations of the optical properties of the Si(113)3x2ADI surface
Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
Ab-initio density functional study of O on the Ag(001) surface
Ab-initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_{1-x} O and Cd_x Zn_{1-x} O
Ab-initio description of the magnetic shape anisotropy due to the Breit interaction
Ab-initio design of half-metallic fully-compensated ferrimagnets: the case of Cr$_2$MnZ (Z= P, As, Sb, Bi) compounds
Ab-initio design of perovskite alloys with predetermined properties: The case of Pb(Sc_{0.5} Nb_{0.5})O_{3}
Ab-initio determined electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys; the role of interfaces and defects
Ab-initio elastic tensor of cubic Ti$_{0.5}$Al$_{0.5}$N alloy: the dependence of the elastic constants on the size and shape of the supercell model
Ab-initio electron transport calculations of carbon based string structures
Ab-initio electronic and magnetic structure in La_0.66Sr_0.33MnO_3: strain and correlation effects
Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide
Ab-initio formulation of the 4-point conductance of interacting electronic systems
Ab-initio investigation of phonon dispersion and anomalies in palladium
Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2
Ab-initio molecular dynamics simulation of hydrogen diffusion in $α$-iron