Understanding the bio-physical–chemical interactions at nanostructured biointerfaces and
the assembly mechanisms of so-called hybrid nano-composites is nowadays a key issue for …

Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …

The interfaces formed between a zinc-terminated polar zinc oxide (0002) surface and a
series of chemisorbed fluorinated benzylphosphonic acids have been studied at the density …

Transparent conducting oxides (TCO) are a critical component of many organic electronic
devices including organic solar cells and light-emitting diodes. In this Perspective, we …

We have developed an efficient scheme for the generation of accurate repulsive potentials
for self-consistent charge density-functional-based tight-binding calculations, which involves …

Interfacial adsorption and dissociation of water molecules at the α-Al 2 O 3 (0001) surface
were studied using a novel hybrid 2D-periodic Self-Consistent Charge Density Functional …

With DFTB simulations, we explore the corrosion inhibition influence of the two
monoterpenes, thymol, and carvacrol on the α-Fe (110) surface. The investigation of the …

Adsorption of glycine, the smallest and simplest amino acid, on the (101) boehmite AlOOH
stepped surface has been investigated at the solid/liquid water interface by means of ab …

By combining all‐electron density‐functional theory with many‐body perturbation theory, a
prototypical inorganic/organic hybrid system, composed of pyridine molecules that are …

The non-dissociative and dissociative adsorptions of zwitterionic Gly on graphene oxide
(GO) was studied in the framework of DFT using a cluster model approach. In this work, the …