Homepage of Thomas Heine

(C) CoCo, Jacobs University Bremen

The Theoretical Physics/Computational Materials Science group of Prof. Dr. Thomas Heine is working on the new nanomaterials with high potential for application in nanoelectronics and in environmental sciences. Systems include organic and inorganic nanotubes and nanoparticles, porous nanostructured materials such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs), and graphene-based structures. The group studies electromechanical phenomena in nanostructures, the stability, composition and solubility of nanoparticles, the storage of hydrogen, proton conductance and the separation of gases and liquids in COFs and MOFs. The group currently develops new methods for large-scale Car-Parrinello and Born-Oppenheimer molecular dynamics simulations, and new concepts for computational combinatorial chemistry. Moreover, the group has a long-standing expertise in calculating of NMR chemical shieldings and assists experimental inorganic chemistry groups to identify new molecules, such as polyoxometalates (POMs).

Recent Research Highlights