Topology Effects in Molecular Organic Electronics Materials: Pyrene and Azupyrene

Benedikt P. Klein, Lukas Ruppenthal, Samuel J. Hall, Lars E Sattler, Sebastian M. Weber, Jan Herritsch, Andrea Jaegermann, Reinhard J. Maurer, Gerhard Hilt, and Michael Gottfried, ChemPhysChem 22, 1-10 (2021)

"Using photoelectron spectroscopy, near edge X-ray absoption fine structure spectroscopy, and density functional theory, we characterize the electronic and optical properties of pyrene and azupyrene thin films. The differences between the properties of the two compounds can be understood in terms of their different bonding topology."

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko, J. Phys. Chem. Lett. 9, 399-405 (2018)

"We show the ability of many-body-dispersion-inclusive tight-binding methodology to accurately predict the structure of polymorphic organic molecular crystals."

Charge-Population Based Dispersion Interactions for Molecules and Materials

Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101 (2016)

A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.