Open PhD position in computational chemistry

Your responsibilities

The PhD project will deal with development and application of novel, accurate approaches for the study of functional catalytic compounds. A possible direction of the project is the development of advanced dynamic approaches for detailed and realistic study of reaction mechanisms and reaction networks considering in a sophisticated manner environmental effects (also under catalytic conditions). This can include the development of advanced enhanced sampling and machine learning approaches.

Our group has broad experience in modelling of reactions using DFT-MD, catalysis (such as water splitting), spectroscopy, excited states, and development of various other methodologies (e.g. in the CP2K package).

The project(s) may be carried out in close collaboration with experimental or other computational groups, for instance within the NCCR catalysis.

Your profile

The candidate must hold an excellent Master's degree in chemistry, interdisciplinary natural sciences, physics, or related, and have profound English and autonomous learning ability skills. The successful candidate will be highly creative, ambitious, and motivated. Strong programming skills and very good knowledge about electronic structure theory, (ab initio) molecular dynamics, catalysis, and machine learning are an advantage.

What we offer

We offer a vibrant, inspiring environment in a brand-new building with cutting-edge resources and research, access to world-leading supercomputers, and high-profile interdisciplinary collaborations. Funding for the participation at summer schools, conferences etc. is also available.