7 papers · 1 filter
Nature of the interactions determining the stacking motif of covalent organic frameworks
Christian Winkler, Egbert Zojer
Covalent organic frameworks (COFs) have attracted significant attention due to their chemical versatility combined with a significant number of potential applications. Of particula…
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…
Understanding Phonon Properties in Isoreticular Metal-Organic Frameworks from First Principles
Tomas Kamencek, Natalia Bedoya-Martínez, Egbert Zojer
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due…