We review the binding and energy level alignment of π-conjugated systems on metals, a
field which during the last two decades has seen tremendous progress both in terms of …

A microscopic picture of structure and bonding in organic–inorganic perovskites is
imperative to understanding their remarkable semiconducting and photovoltaic properties …

Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-
structure methods that are able to capture both covalent and noncovalent interactions in a …

Beside the fact that they attract highest interest in the field of organic electronics,
heteromolecular structures adsorbed on metal surfaces, in particular donor–acceptor …

Although geometric and electronic properties of any physical or chemical system are always
mutually coupled by the rules of quantum mechanics, counterintuitive coincidences between …

Hybrid organic-inorganic perovskites, as well as the perovskites in general, are known for
their phase complexity evidenced by the stabilization of different polymorphs, and thus an …

Contacts between metal surfaces and MoS2 are crucial for the utilization of MoS2 in different
technologies. Here we systematically investigate using first-principles density functional …

Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces
with metals are both of fundamental and practical relevance. In the present contribution we …

The mechanistic understanding and control over transformations of multi-unsaturated
hydrocarbons on transition metal surfaces remains one of the major challenges of …

MoS 2 and other transition metal dichalcogenides are considered as potential materials in
many applications including future electronics. A prerequisite for these applications is to …