252 citations · 295 across the 3 of their papers we have counts for
4 papers
FAIR data enabling new horizons for materials research
Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…
Electrostatic design of polar metal-organic framework thin films
Giulia Nascimbeni, Christof Wöll, Egbert Zojer
In recent years, optical and electronic properties of metal-organic frameworks (MOFs) have increasingly shifted into the focus of interest of the scientific community. Here, we dis…
Vibrational Frequencies of Cerium Oxide-Bound CO: A Challenge for Conventional DFT Methods
Pablo G. Lustemberg, Philipp Pleßow, Yuemin Wang +5
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed…
Structural and electronic properties of pentacene molecule and molecular pentacene solid
R. G. Endres, C. Y. Fong, L. H. Yang +2
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based…