Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers

Accurate and efficient algorithm for Bader charge integration

Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra: near-field corrections revisited

Accurate calculation of polarization-related quantities in semiconductors

Accurate Calculations of the Peierls Stress in Small Periodic Cells

Accurate construction of transition metal pseudopotentials

Accurate electronic band gap of pure and functionalized graphane from GW calculations

Accurate first principles detailed balance determination of Auger recombination and impact ionization rates in semiconductors

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Accurate hyperfine couplings for C59N

Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids

Accurate modeling of left-handed media using finite-difference time-domain method and finite-size effects of a left-handed medium slab on the image quality revisited

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Accurate polarization within a unified Wannier function formalism

Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures

Accurate self-energy algorithm for quasi-1D systems

Accurate structure factors from pseudopotential methods

Acetonitrile Drastically Boosts Conductivity of Ionic Liquids

Acetonitrile on silica surfaces and at its liquid-vapor interface: structural correlations and collective dynamics