48 datasets found

Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental...

Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to...

We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic...

We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed...

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack...

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the...

We address the long-standing problem of the ground state of 1T-TaS₂ by computing the correlated electronic structure of stacked bilayers using the GW+EDMFT method. Depending on...

Structure prediction for molecular crystals is a longstanding challenge, as often minuscule free energy differences between polymorphs are sensitively affected by the...