3 papers
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2019
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…
cond-mat.mtrl-sci2019
Understanding the correlation between electronic coupling and energetic stability of molecular crystal polymorphs: The instructive case of quinacridone
Christian Winkler, Andreas Jeindl, Florian Mayer +3
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative a…