Ben Ebel

I am a second-year PhD student from the RWTH Aachen University. While my main PhD topic concerns coordination compounds for the diagnosis and treatment of cancer, I will be presenting a side project of mine where we try to implement semi-empirical tight-binding (TB) methods for quantum crystallographic refinement in NoSpherA2. The use of approximated methods should make non-spherical refinement of larger and/or electron-rich systems more accessible, and I also hope that the reduced available options for the refinement, in comparison to the multitude of available level-of-theory, e.g. in DFT, will lower the activation barrier for crystallographers for using non-spherical refinement as a more standard method.