Ab initio prediction of Boron compounds arising from Borozene: Structural and electronic properties

Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn2TiZ Heusler compounds

Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co$_2$MSi (M=Ti, V, Cr)

Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe

Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16

Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Ab initio quality neural-network potential for sodium

Ab initio quality study of the graphite-diamond phase coexistence

Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

Ab initio Random Structure Searching

Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators

Ab initio search for low-enthalpy sp3 carbon using evolutionary metadynamics

Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory

Ab initio shallow acceptor levels in gallium nitride

Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)

Ab initio Simulations of Fe-based Ferric Wheels

Ab initio simulations of H2 in Li-doped carbon nanotube systems

Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene