Two PhD positions in computational chemistry are available at the Department of Chemistry, University Paderborn (Germany) in the group of Prof. Dr. Martin Brehm, which is currently being set up. In our group, we investigate complex liquid systems via computer simulations - using both ab initio methods (AIMD) and force field simulations (including force field development). Our focus is on understanding solvent effects (e.g. for dissolving cellulose in ionic liquids), predicting reaction selectivity under explicit solvent influence, studying self organization and microphase separation, and similar. On the other hand, we are very active in method development, e.g. for predicting vibrational spectra. We implement these methods in free software packages so that they can be used by the community. Apart from the analysis software TRAVIS, which is developed in our group, we also contribute to the development of the free quantum chemistry program packages CP2k and ORCA.

For more details on the research topics of the group, please see  https://brehm-research.de

Your responsibilities will be:
(*) Performing and evaluating atomistic computer simulations of complex liquid mixtures (such as cellulose in ionic liquids) on high-performance computing (HPC) systems.
(*) Support of method development (e.g. prediction of vibrational spectra) and software development (TRAVIS, CP2k, ORCA).
(*) Preparation of scientific manuscripts and publications, assistance in the preparation of scientific project proposals.
(*) Teaching commitment of usually 2 hours/week.

Requirements:
(*) University degree in chemistry, physics, computer science, etc.
(*) Strong interest in independent scientific work and in the field of theoretical chemistry
(*) Ability to work in a team
(*) Good knowledge of English and preferably also German language (written and spoken)

Furthermore desirable (optional):
(*) Basic knowledge of a programming language
(*) Initial experience with quantum chemical calculations or atomistic simulations
(*) Experience in working with Linux systems and/or the administration of such systems

Both positions are to be filled for a period of three years (50% E13 TV-L). An extension to finish the doctorate may be possible. The Faculty of Science at the University of Paderborn has a strong tradition in condensed matter theory. Due to close collaboration with the Paderborn Center for Parallel Computing (PC2), supercomputer resources (Noctua 2, 140'000 CPU cores) are easily available. The campus is located in a green residential area of Paderborn.

Please send your application until 15.03.2024 as a single PDF file (including a one-page cover letter addressing your research interests and motivation, curriculum vitae, copies of Master/B.Sc. certificates) to Prof. Dr. Martin Brehm ( [email protected] ).

Further information:

https://www.uni-paderborn.de/fileadmin/zv/4-4/stellenangebote/Kennziffer6334_englisch.pdf