Ab initio investigation of optical properties of high-pressure phases of ice

Ab initio investigation of the melting line of nitrogen at high pressure

Ab initio investigation on oxygen defect clusters in UO2+x

Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)

Ab Initio Linear Response Study of SrTiO3

Ab initio linear scaling response theory: Electric polarizability by perturbed projection

Ab Initio Local Density Approximation Description of the Electronic Properties of Zinc Blende Cadmium Sulfide (zb-CdS)

Ab initio mechanical response: internal friction and structure of divacancies in silicon

Ab initio melting curve of molybdenum by the phase coexistence method

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and subsurface vacancies

Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide

Ab initio Molecular Dynamics in Adaptive Coordinates

Ab initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes

Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)

Ab initio molecular dynamics study of the desorption of D_2 from Si(100)

Ab initio Monte Carlo simulations for finite-temperature properties: Application to lithium clusters and bulk liquid lithium

Ab initio optical properties of Si(100)

Ab initio parametrised model of strain-dependent solubility of H in alpha-iron

Ab initio phonon dispersion curves and interatomic force constants of barium titanate

Ab Initio Phonon Dispersions for PbTe