Computational Chemistry Coalition

RWTH's Computational Chemistry Coalition (CCC) is a multidisciplinary group of independent researchers, mostly chemists, engaged in solving complex chemical problems using mathematical, numerical, as well as theoretical tools and methods, i.e., by computational chemistry means. Each member is sharing his or her own individual expertise in a synergetic way to be of service to all other CCC members. The coalition also offers its competence to researchers and organisations outside CCC.

At the present time, CCC recognizes major computational chemistry challenges in the following fields:

• atomistic simulations of structure and dynamics of solid and soft matter with and without translational symmetry


• quantum chemistry of highly electron-correlated molecules and solids


• development of an operational bonding theory for (magnetically active) intermetallic phases


• quantum-chemical simulation and visual processing of NMR-spectroscopic data on condensed matter


• transfer of quantum-chemical observables of molecules and (defect) solids into macroscopic thermodynamics.

In addition, CCC is involved in improving the mathematical as well as theoretical skills of RWTH's chemistry students, both qualitatively and quantitatively, by carefully reshaping the current curriculum. Being one of the largest consumers of computational resources at RWTH, CCC strongly welcomes RWTH's willingness to strengthen the importance of scientific high-performance computing needed to further support CCC's competence in computational chemistry.

If you are interested to join us and to devote yourself to the goals of CCC, please do not hesitate to get into contact with the CCC speaker at drons@HAL9000.ac.rwth-aachen.de.