The modification of electrode surfaces by depositing self‐assembled monolayers (SAMs)
provides the possibility for controlled adjustment of various key parameters in organic and …

Oxide interfaces have attracted considerable attention in recent years due to the emerging
novel behavior which does not exist in the corresponding bulk parent compounds. This …

Molecules in (or as) electronic devices are attractive because the variety and flexibility
inherent in organic chemistry can be harnessed towards a systematic design of electrical …

We address periodic-image errors arising from the use of periodic boundary conditions to
describe systems that do not exhibit full three-dimensional periodicity. The difference …

Spontaneous electric polarization is recently observed in multilayered van der Waals
stacked materials, arising from a symmetry breaking in a unit cell with two or more …

Self‐assembled monolayers (SAMs) are fundamental building blocks of molecular
electronics and find numerous applications in organic (opto) electronic devices. Their …

We present a real-space method for electronic-structure calculations of systems with general
full or partial periodicity. The method is based on the self-consistent solution of the Kohn …

We elucidate the electronic structure of both filled and empty states of ordered alkyl chains
bound to the Si (111) surface by combining direct and inverse photoemission spectroscopy …

We report density functional investigations of kaolinite edge surfaces and uranyl adsorption
thereon. Applying periodic slab models, we studied the (010) surface of kaolinite as an …

Momentum-matched type II van der Waals heterostructures (vdWHs) have been designed by
assembling layered two-dimensional semiconductors (2DSs) with special band-structure …