255 citations · 255 across the 1 of their papers we have counts for
4 papers
Composition, structure, and stability of the rutile TiO_2(110) surface: oxygen depletion, hydroxylation, hydrogen migration and water adsorption
Piotr M. Kowalski, Bernd Meyer, Dominik Marx
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and p…
Temperature Dependent Conformational Transitions and Hydrogen Bond Dynamics of the Elastin-Like Octapeptide GVG(VPGVG): a Molecular Dynamics Study
Roger Rousseau, Eduard Schreiner, Axel Kohlmeyer +1
A joint experimental / theoretical investigation of the elastin-like octapeptide GVG(VPGVG) was carried out. In this paper a comprehensive molecular dynamics study of the temperatu…
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin +1
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important…
Density-functional study of Cu atoms, monolayers, and coadsorbates on polar ZnO surfaces
B. Meyer, D. Marx
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using period…