133 citations · 378 across the 15 of their papers we have counts for
4 papers · 1 filter
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…
Strategies for controlling through-space charge transport in metal-organic frameworks via structural modifications
Christian Winkler, Egbert Zojer
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge…
Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks
Sandro Wieser, Tomas Kamencek, Johannes P. Dürholt +3
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces betw…
Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene
Tomas Kamencek, Sandro Wieser, Hirotaka Kojima +4
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other prope…