Home - Theoretical Chemistry

Welcome to the Stein Group Website

We are engaged in the theoretical description of physicochemical processes at interfaces, developing new models and algorithms, and applying them to answer current questions in research.

We are particularly interested in comprehending fundamental phenomena to make energy materials like batteries and catalysts more robust, efficient, and sustainable.

We are also excited to supervise theses of bachelor and master students and will frequently post openings for research assistants.

If you are interested, please feel free to contact us at any time!

Missing: Mohammad Rahbar

+++++++++++++++++++++++++++++++++NEWS++++++++++++++++++++++++++++++++++

Nicola Bogo successfully defended his PhD thesis on 2 September 2025. Many congratulations! It is a milestone for the Stein group, not only because of the amazing doctor's hat. Nicola is a founding member of the Stein group, played a central role in setting up and maintaining the computational labs, and he is the first PhD student to complete his doctorate in the group. His outstanding results have been compiled in the thesis entitled “Density functional methods for excited states
of large molecular systems”, which encompasses highly exciting and impactful publications:

We are thrilled to share that Christopher has been awarded an ERC Starting Grant for the project HeliECat! The project will combine quantum-chemical models with AI tools to improve simulations of catalysts for the conversion of CO2 into useful chemicals and fuels (for more details, click here ).

Capturing elementary steps at heterogeneous catalyst interfaces with high accuracy is notoriously difficult. Our latest publications in Angew. Chem. demonstrates how quantum embedding can systematically improve the prediction accuracy:
- E. Kolodzeiski, C. J. Stein, Angew. Chem. Int. Ed. 2025, 64, e202503418.

Lisa's publication has been accepted in Angewandte Chemie! You want to learn about One- and Two-Electron Unimolecular Reactions of Late 3d-Metal Complexes:
- T. Kühl, L. Hetzel, C. J. Stein, K. Koszinowski, Angew. Chem. Int. Ed. 2025, 64 e202500524.

Editorial in Physik in unserer Zeit by Christopher: In this article, Christopher shares insights into how computer science shapes the future of theoretical chemistry. Read more here.

Great Work! Nicola's latest results were published in Journal Angewandte Chemie:
- E. Benchimol, H. M. O'Connor, B. Schmidt, N. Bogo, J. J. Holstein, J. I. Lovitt, S. Shanmugaraju, C. J. Stein, T. Gunnlaugsson, G. H. Clever, Angew. Chem. Int. Ed., e202421137, 2024.

Check out our latest publications:
- C. Drechsler, A. Baksi, A. Platzek, M. Acar, J. J. Holstein, C. J. Stein, G. H. Clever, Chem. Sci., 2024,15, 19264-19272
- S. Pezzotti, A. Serva, C. J. Stein, M. Havenith, Encyclopedia of Solid-Liquid Interfaces, Elsevier, pp.66-80, 2024

And it goes on! Siyavash's paper has been accepted in the Journal of Computational Chemistry:
- S. Moradi, R. Tomann, J. Hendrix, M. Head-Gordon, C. J. Stein, J. Comput. Chem., 45(32), 2786, 2024.

Do you want to learn how to describe charge transfer over several moieties computationally? Check out our latest work:
- N. Bogo, C. J. Stein. Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations, Phys. Chem. Chem. Phys.,26, 21575-21588, 2024.

Paper accepted in Angewandte Chemie! Check out our latest collaboration results on "Enantioselective Intramolecular ortho Photocycloaddition Reactions of 2-Acetonaphthones"
- P. Yan, S. Stegbauer, Q. W, E. Kolodzeiski, C. Stein, P. Lu, T. Bach, "Enantioselective Intramolecular ortho Photocycloaddition Reactions of 2-Acetonaphthones", Angew. Chem. Int. Ed., e202318126, 2024.

On the cover! We are excited to see our "Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding" approach on the cover of J. Chem. Theory Comput.
- E. Kolodzeiski, C. J. Stein, Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding, J. Chem. Theory Comput., 19, 19, 6643-6655, 2023.

We have a new group member, welcome Alessandro Mangiameli! Alessandro started his PhD in the Stein Group in September.

STC 2023: The Stein Group presented the freshest results from the group's research at the 59th Symposium on Theoretical Chemistry in Zürich. It has been a fantastic conference with lots of fascinating talks and science and great people.

Workshop in Raitenhaslach: From 24th to 28th July, the entire Stein Group attended a workshop about scientific communication and proposal writing at the TUM Science and Study Center Raitenhaslach. It has been a fantastic week with many exciting talks, seminars, tutorials, sports, and fun in an impressive monastic environment.

Check out our recently published preprint: E. Kolodzeiski, C. J. Stein. Automated, Consistent, and Even-handed Selection of Active Orbital Spaces for Quantum Embedding, arXiv/2306.09488, 2023

We are excited to announce that our pre-published paper has now been accepted for publication in the Journal of Chemical Physics and in the Journal of Phyiscal Chemistry A:
- 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, High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation, J. Chem. Phys. 158, 084803, 2023
- M. Rahbar, C. J. Stein, A statistical perspective on microsolvation, Phys. Chem. A., 127, 9, 2176–2193, 2023

We welcome Matthias Knechtges and Sabrina Duswald in the group. Matthias will support us as a student assistant, and Sabrina will be conducting her research internship in our group.

Christopher Stein has been appointed as a member of the ChemPhysChem's Early Career Advisory Board: Christopher joins the Early Career Advisory Board of ChemPhysChem (Chemistry Europe/Wiley) in 2023. Congratulations! Please see the website of Chemistry Europe for more details.

And another pre-print from our group: M. Rahbar, C. J. Stein. A statistical perspective on microsolvation, arXiv/2212.07544v1, 2022.

Check out our pre-published paper: 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, arXiv2211.14688v1, 2022.

KPS Retreat 2022 in Braunschweig: The AG Stein presented their latest results from the group's research at the first KPS Retreat in Braunschweig. It has been a fantastic conference with excellent talks and great people. Thanks to the organization team (Proppe Group) in Braunschweig. We are looking forward to the "KPS Retreat 2023" in Darmstadt next year organized by the Krewald Group.