 | Severin Polonius University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria severin.polonius@univie.ac.at +43 1 4277 52754 ORCID: 0000-0003-0445-4694 |
| Focus Area |
| The main focus of my research lies in the methodological development of the SHARC (Surface Hopping including ARbitrary Couplings) program package. In this, I am aiming at extending the capabilities of SHARC to describe the non-adiabatic dynamics of complex multi-chromophoric systems in solution. |
| Awards & Prizes |
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| Publications |
Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations (submitted), (2025) S. Mausenberger, S. Polonius, S. Mai, L. González Ultrafast Solvent Migration in an Iron Complex Revealed by Nonadiabatic Dynamics Simulations Chem. Sci. 16, 11128-11137 , (2025), DOI: 10.1039/D5SC01174D S. Polonius, L. González, S. Mai Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States J. Phys. Chem. A 129, 2655–2666, (2025), DOI: 10.1021/acs.jpca.4c07472 3. T. Piteša, S. Polonius, L. González, S. Mai Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model J. Chem. Theory Comput. 20, 5609-5634, (2024), DOI: 10.1021/acs.jctc.4c00157 T. Piteša, S. Polonius, L. González, S. Mai
T. Piteša, S. Polonius, L. González, S. Mai
Resolving Photoinduced Femtosecond Three-Dimensional Solute Solvent Dynamics through Surface Hopping Simulations J. Chem. Theory Comput. 20, 4738-4750, (2024), DOI: 10.1021/acs.jctc.4c00169 1. S. Polonius, O. Zhuravel, B. Bachmair, S. Mai LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution J. Chem. Theory Comput. 19, 7171-7186, (2023), DOI: 10.1021/acs.jctc.3c00805 |