 | 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 J. Chem. Theory Comput. 21, 8994–9008, (2025), DOI: 10.1021/acs.jctc.5c00878 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 |