Christopher J. Stein
Theoretical (Electro-)Catalysis
Our 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 main goal is the realistic modelling of catalyst behaviour under operating conditions.
Key publications:
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation, J. P. Unsleber, H. Liu,* L. Talirz, T. Weymuth, M. Mörchen, A. Grofe, D. Wecker, C. J. Stein, A. Panyala, B. Peng, K. Kowalski, M. Troyer, M. Reiher,* J. Chem. Phys. 2023, 158(8), 084803.
Origin of the different reactivity of the high-valent coinage-metal complexes [RCuIIIMe3]− and [RAgIIIMe3]− (R=allyl), T. Auth,* C. J. Stein,* R. A. J. O'Hair, K. Koszinowski, Chem. Eur. J. 2022, 28(7), e202103130.
Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation, T. Duhamel, C. J. Stein, C. Martínez, M. Reiher,* K. Muñiz,* ACS Catal. 2018, 8(5), 3918–3925.