This communication provides a facile method for distributing and dispersing molecules within a molecular template. Using the self-assembled template of oligo(phenylene-ethynylene) (OPE), organic molecules such as coronene (COR) and biomolecules such as tripeptide are controllably distributed and dispersed within this molecular template on highly oriented pyrolytic graphite (HOPG) surfaces. COR ...

The continued development of novel drugs, proteins, and advanced materials strongly rely on our ability to self-assemble molecules in solids with the most suitable structure (polymorph) in order to exhibit desired functionalities. The search for new polymorphs remains a scientific challenge, that is at the core of crystal engineering and there has been a lack of effective solutions to this prob...

In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective...

We present a theoretical investigation of the hydrogenation of pyrene and of the subsequent molecular hydrogen evolution. Using density functional theory (DFT) at the GGA-PBE level, the chemical binding of atomic hydrogen to pyrene is found to be exothermic by up to 1.6 eV with a strong site dependence. The edge C atoms are found most reactive. The barrier for the formation of the hydrogen-pyre...

The properties, interactions, and reactions of cyclic water clusters (H(2)O)(n=1-5) on model systems for a graphite surface have been studied using pure B3LYP, dispersion-augmented density functional tight binding (DFTB-D), and integrated ONIOM(B3LYP:DFTB-D) methods. Coronene C(24)H(12) as well as polycircumcoronenes C(96)H(24) and C(216)H(36) in monolayer, bilayer, and trilayer arrangements we...