Hexagonal boron nitride (hBN) monolayers have attracted considerable interest as
atomically thin sp 2-hybridized sheets that are readily synthesized on various metal …

Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method
that can describe a variety of systems, going from organic and inorganic compounds to …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

By means of scanning tunnelling microscopy (STM), complementary density functional
theory (DFT) and X-ray photoelectron spectroscopy (XPS) we investigate the binding and …

The investigation of molecules and materials at interfaces is critical for the accumulation of
new scientific insights and technological advances in the chemical and physical sciences …

We introduce a system-independent method to derive effective atomic C 6 coefficients and
polarizabilities in molecules and materials purely from charge population analysis. This …

The computational prediction of the structure and stability of hybrid organic–inorganic
interfaces provides important insights into the measurable properties of electronic thin film …

In this work, we systematically studied the co-assembly behavior of 1, 3, 5-tris (4-
carboxyphenyl) benzene (TCPB) and 4, 4 ″-diamino-p-terphenyl (DATP) on a silver …

Organic/inorganic interfaces play dominant roles in the formation of organic thin films and
the performance of organic electronic devices. Preparing a high-quality and high-stability …

Linear modules equipped with two terminal hydroxamic acid groups act as the building
block of diverse two‐dimensional supramolecular motifs and patterns with room …