A review describing recent developments in the theoretical description of molecular and
atomic interactions occurring at the interface between an aqueous solution and a metal …

Solid–liquid interfaces have received considerable attention in recent years due to their
central role in many technologically relevant fields like electrochemistry, heterogeneous …

Density functional and periodic slab model calculations are performed to study adsorption of
water on various Cu surfaces, focusing on monomers and dimers at the planar Cu surfaces …

Molecular and dissociative adsorption of a single water molecule on the Fe (100) surface
has been studied by using density-functional theory calculations. We found that there exists …

An extensive study of adsorption and diffusion of O, O 2, OH and H 2 O on C u (100)
surfaces was performed by means of DFT calculations. The adsorption distances and …

The interplay of phenolic molecules with 3d transition metals, such as Fe and Cu, and their
oxide surfaces, provide important fingerprints for environmental burdens associated with …

First-principles density functional theory and supercell models are employed to calculate the
adsorption of water molecules on the NiO (100) surface. Because the physical properties of …

Employing density functional theory (DFT) together with periodic slab models, the adsorption
and dehydrogenation of H 2 O on clean and oxygen-covered Au (1 0 0) have been …

By two examples of dissimilar physical phenomena causing thermophysical effects, the
unique capabilities of one of the up-to-date methods of experimental physics—focal plane …

Using the first-principles calculations method based on the density functional theory, the
adsorption and dissociation of water on clean and oxygen-covered Cu (111) surface have …