PhD researcher (m/f/x) for computational chemistry (electronic and molecular structure theory)

The Quantum Chemistry Group conducts cutting-edge research at the interface of theoretical method development and chemical application. The group focuses on high-accuracy ab initio approaches, particularly coupled-cluster methods, to describe electronic structure and excited states of molecular systems. Key research areas include spectroscopy, photochemistry, solvation effects, and heterogeneous catalysis, with an emphasis on environmental influences, in particular solvation effects, on molecular properties. Methodological advances such as integral approximations and local correlation techniques enable the treatment of increasingly large and complex systems. Together with an international team the group develops the world-wide used quantum chemistry software package TURBOMOLE, which is known for it highly efficient and robust implementations of electronic structure methods. The group contributes to this package e.g. with modern coupled cluster methods for applications in linear and non-linear electronic spectroscopy in gas and solution phase, but also apply electronic structure methods for elucidating chemical reaction mechanism in homogeneous and heterogeneous catalysis. This integrated approach supports applications ranging from energy-related catalysis to the prediction of optical and electronic properties in complex chemical environments.

We are looking for a highly motivated PhD researcher to develop advanced electronic structure methods for electronically excited states in solution and robust workflows for simulating emission and phosphorescence spectra of organic chromophores. The project combines code development with applications that demonstrate the potential of coupled-cluster response theory and modern solvation models for predicting optical properties relevant to OLED and TADF materials. The ideal candidate (m/f/x) will have a strong interest in theoretical chemistry, contribute to method and software development, and apply these approaches to challenging molecular systems in solution. The project is embedded in the RESOLV Cluster of Excellence, offering an interdisciplinary research environment.