Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances
Ab initio core-level shifts in metallic alloys
Ab initio correlation approach to a ferric wheel-like molecular cluster
Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals
Ab initio description of tunnel junctions
Ab initio DFT+U study of He atom incorporation into UO2 crystals
Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins
Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
Ab initio energy landscape of LiF clusters
Ab initio estimate of temperature dependence of electrical conductivity in a model amorphous material: hydrogenated amorphous silicon
Ab Initio Evaluation of Plasmon Lifetimes in the Alkali Metals
Ab initio Evidence for Giant Magnetoelectric Responses Driven by Structural Softness
Ab initio GW many-body effects in graphene
Ab initio Hartree-Fock with electronic correlation study of the electronic properties of MgB2
Ab initio investigation of competing instabilities in ferroelectric perovskite PbTiO3
Ab initio Investigation of Elasticity and Stability of Metal Aluminum
Ab initio investigation of Fe$^{2+}$/Fe$^{3+}$ dimerization and ferroelectricity in multiferroic magnetite: role of electronic correlations
Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice
Ab initio investigation of lattice dynamics of fluoride scheelite LiYF4