Water adsorption at metal surfaces is governed by a subtle balance between water–water
hydrogen bonding and water–metal interactions, which together determine the stability of …

Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

This review discusses a set of instrumental and computational methods that are used to
characterize hydrated forms of APIs (active pharmaceutical ingredients). The focus has been …

A fast, fragment-based hybrid many-body interaction model is used to optimize the structures
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …

Scanning tunneling microscopy was used to probe the structure and growth of the first few
layers of water on Ru (0001) and Pt (111) at the molecular level. The surface-bound first …

Elucidating the crystal structures, transformations, and thermodynamics of the two
zwitterionic hydrates (Hy2 and HyA) of 3-(4-dibenzo [b, f][1, 4] oxepin-11-yl-piperazin-1-yl)-2 …

The adsorption of water monomers, small water clusters, and water thin films on α-Al 2 O 3
(0001) surfaces is studied by density-functional theory. For the metal-terminated surface, the …

The many-body expansion of the interaction potential between atoms and molecules is
analyzed in detail for different types of interactions involving up to seven atoms. Elementary …

Molecules possessing NO bonds are important precursors in biology; however, in the
interstellar medium (ISM), such bonds are observed in relatively low abundance. NO and …

We study the thermally activated transition from amorphous to crystalline ice (D 2 O) on Cu
(111) with high-resolution scanning tunneling microscopy. Annealing of amorphous solid …