Sandra Luber, University of Zurich, Switzerland, has been honored with the EuChemS Walter Thiel Award in Computational and Theoretical Chemistry by the EuChemS Division of Computational and Theoretical Chemistry. Sandra Luber received the award for outstanding contributions to computational chemistry.

Walter Thiel was one of the leading European theoretical chemists of the late 20th and early 21st century. The award recognizes an outstanding scientific contribution of a young researcher based in a country affiliated with EuChemS and is granted every two years. It includes EUR 1,000 in prize money and a medal. The award is sponsored by the Max Planck Institute for Coal Research, Mülheim an der Ruhr, Germany, the German Chemical Society (GDCh), and Chemistry Europe. It was presented at the 14th European Conference of Computational and Theoretical Chemistry (EuChemS CompChem 2025) on September 15, 2025, in Naples, Italy.

 

Research of Sandra Luber

Sandra Luber’s research focuses on development of theoretical methods in chemistry, (bio-)physics, and materials science, with an emphasis on approaches derived from quantum mechanics. Her simulations allow detailed atomistic insight into complex systems and exploration of challenging processes. Examples include the study of functional coordination compounds, (bio-)molecules, and condensed phase systems such as liquids and gas/liquid-solid interfaces as well as solar light-driven processes for sustainable energy research.

Her recent work has mostly focused on realistic (dynamic) description of large (condensed phase) systems, exploration of excited states and their dynamics, homogeneous and heterogeneous (photo/electro-)catalysis, spectroscopy, and machine learning as well as accurate electronic structure.

 

Career of Sandra Luber

Sandra Luber studied chemistry at the University of Erlangen-Nuremberg, Germany, and at ETH Zurich, Switzerland, and earned her Ph.D. from the ETH Zurich for work on relativistic quantum chemistry and theoretical spectroscopy. She performed postdoctoral research at the Biozentrum, University of Basel, Switzerland, and at Yale University, New Haven, CT, USA. After work (no research) at BASF SE in Ludwigshafen, Germany, she became project group leader at the University of Zurich. She finished her habilitation in 2016 and has been a Professor at the University of Zurich since 2017.

Sandra Luber has already received various awards, of them as the first woman or the first theoretician. Examples include the IBM Research Prize for Computer Modeling and Simulation in Chemistry, Biology, and Materials Science, the Clara Immerwahr Award from the Cluster of Excellence UniCat (Unifying Concepts in Catalysis), TU Berlin (Germany), the Hans G. A. Hellmann Award from the Arbeitsgemeinschaft Theoretische Chemie (AGTC) in 2017, the Werner Prize 2018 from the Swiss Chemical Society (SCS), the Jochen Block Prize 2019 of the German Catalysis Society (GeCatS), the Carl Duisberg Memorial Prize 2019 of the German Chemical Society (GDCh), the OpenEye Outstanding Junior Faculty Award 2019 of the Computer Division of the American Chemical Society (ACS, 2019), and the Coblentz Award 2021 from the Coblentz Society (USA). Last year, she has obtained the Philip J. Stephens Award and the Early Career Award in Theoretical Chemistry from the ACS.

 

Selected Publications

• K. Hanasaki, T. de Jong, K. Komarov, R. Kumar, M. Mališ, J. Mattiat, L. Hernandez-Segura, L. Schreder, A. Sinyavskiy, S. Luber, Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach, J. Phys. Chem. A 2025, 129, 15, 7313–7344. https://doi.org/10.1021/acs.jpca.5c02969
• Z. Chai, S. Luber, Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials, J. Chem. Theory Comput. 2024, 20, 18, 8214–8228. https://doi.org/10.1021/acs.jctc.4c00671
• L. Schreder, S. Luber, Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals, J. Chem. Theory Comput. 2024, 20, 3894–3910. https://doi.org/10.1021/acs.jctc.4c00235
• E. Vandaele, M. Mališ, S. Luber, The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols, J. Chem. Theory Comput. 2024, 20, 3258–3272. https://doi.org/10.1021/acs.jctc.3c01400
• L. Schreder, S. Luber, Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment, J. Chem. Phys. 2024, 161, 144110. https://doi.org/10.1063/5.0222409
• Ruocheng Han, Johann Mattiat, Sandra Luber, Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory, Nature Communications 2023. https://doi.org/10.1038/s41467-022-35694-4
• Fabrizio Creazzo, Sandra Luber, Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics Simulations, Chem. Eur. J. 2021. https://doi.org/10.1002/chem.202102356
• M. Schilling, F. H. Hodel, S. Luber, Discovery of open cubane-core structures for biomimetic {Co^II₃ Ln(OR)₄} water oxidation catalysts, ChemSusChem 2017, 10, 4561. https://doi.org/10.1002/cssc.201701527
• Patric Oulevey, Sandra Luber, Birte Varnholt, Thomas Bürgi, Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity, Angew. Chem. Int. Ed. 2016, 55, 11787–11790. https://doi.org/10.1002/anie.201605792
• Fabio Evangelisti, René Moré, Florian Hodel, Sandra Luber, Greta Ricarda Patzke, 3d–4f {Co^II₃Ln(OR)₄} Cubanes as Bio-Inspired Water Oxidation Catalysts, J. Am. Chem. Soc. 2015, 137, 34, 11076–11084. https://doi.org/10.1021/jacs.5b05831