Ab-initio prediction of a new multiferroic with large polarization and magnetization
Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer
Ab-initio self-energy corrections in systems with metallic screening
Ab-initio simulation and experimental validation of beta-titanium alloys
Ab-initio simulation of high-temperature liquid selenium
Ab-initio simulation of photoinduced transformation of small rings in amorphous silica
Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride
Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon
Ab-initio spin dynamics applied to nanoparticles: canted magnetism of a finite Co chain along a Pt(111) surface step edge
Ab-initio structural, elastic, and vibrational properties of carbon nanotubes
Ab-initio study of BaTiO3 surfaces
Ab-initio study of different structures of CaC ionic compound: Magnetism, Bonding, Exchange interaction and Lattice Dynamics
Ab-initio study of disorder effects on the electronic and magnetic structures of Sr$_2$FeMoO$_6$
Ab-initio study of gap opening and screening effects in gated bilayer graphene
Ab-initio study of oxygen vacancies in alpha-quartz
Ab-initio study of SrTiO3 surfaces
Ab-initio study of structure and dynamics properties of crystalline ice
Ab-initio study of the anomalies in the He atom scattering spectra of H/Mo(110) and H/W(110)
Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
Ab-initio study of the electric transport in gold nanocontacts