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DFG: Ab Initio Free Energy Calculations with Chemical Accuracy for Molecule-Surface Interactions

Sauer, Joachim, Prof. Dr. rer. nat. Dr. h.c. (Theoretical Chemistry / Quantum Chemistry)

Duration of Project: 12/2015 - 12/2021

Atomistic understanding of heterogeneous catalysis as well as of storage and separation of energy-relevant gases in nanoporous materilas requires mechanical ab initio prediction of free energies for large periodic systems with chemical accuracy (4 kJ ...

DFG Research Grant: Fundamentals of Molecular Electrical Doping of Organic Semiconductors (FoMEDOS)

Koch, Norbert, Prof. Dr. techn. (Structure, Dynamics and electronic Properties of Molecular Systems)

Duration of Project: 03/2016 - 10/2019

Today's information society depends on our ability to controllably dope inorganic semiconductors, such as silicon, thereby tuning their electrical properties to application-specific demands. For opto-electronic devices, however, organic semiconductor ...