Prof. Dr. Christopher Stein


Theoretical chemistry

Academic Career and Research Areas

Prof. Stein's (*1989) field of research is the understanding of (electro-)catalytic processes with the methodology of theoretical chemistry. To understand and optimize these processes, electronic structure models for exploratory and highly accurate calculations are developed in his group. Solvation and embedding models then allow an adequate description of the environment. A special focus lies on the identification of relevant catalyst structures by means of modern simulation methods.

Prof. Stein studied chemistry at the Georg-August University Göttingen. He then began his PhD studies in theoretical chemistry under the supervision of Prof. Markus Reiher at ETH Zürich which he completed in 2017. After a postdoctoral appointment in the group of Prof. Martin Head-Gordon at UC Berkeley, he started his independent research group on “Computational Science of Interfaces” in theoretical physics at the University Duisburg-Essen in 2021. He was appointed Associate Professor for Theoretical Chemistry at TUM in 2022.


  • Teaching Award of the Faculty of Physics at University Duisburg-Essen (2022)
  • NRW return fellowship to start an individual research group (2020)
  • ACS COMP Division Award for outstanding postdocs (2020)
  • ETH Medal for outstanding doctoral theses (2019)
  • Early.Postdoc Mobility fellowship of the Swiss National Science Foundation (2018)

Rahbar M, Stein CJ: "A statistical perspective on microsolvation". J. Phys. Chem. A. 2023; 127 (9): 2176-2193.


Alfarano SR, Pezzotti S, Stein CJ, et al.: "Stripping away ion hydration shells in electrical double layer formation". Proc. Natl. Acad. Sci. USA. 2021; 118: e2108568118.


Stein CJ, Herbert JM, Head-Gordon, M: "The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients". J. Chem. Phys. 2019; 151: 224111.


Baiardi A, Stein CJ, Barone V, Reiher M: "Vibrational density matrix renormalization group". J. Chem. Theory Comput. 2017; 13(8): 3764-3777.


Stein CJ, Reiher M: "Automated selection of active orbital spaces", J. Chem. Theory Comput. 2016; 12(4): 1760-1771.