Curriculum Vitae
2013 - 2016 Bachelor of Science, Chemistry, Westfälische Wilhelms-Universität Münster, Germany Bachelor thesis, Adaptive QM/MM on Graphical Processing Units, Supervisors: PD Dr. Mark Waller, Prof. Dr. Johannes Neugebauer 2016 - 2018 Master of Science, Chemistry, Westfälische Wilhelms-Universität Münster, Germany, Focus on spectroscopy, organic- and theoretical chemistry Master thesis, Time Dependent Density Functional Theory with reduced orbital space
Supervisor: Prof. Dr. Johannes Neugebauer04.08.2017–10.02.2018 Rutgers University Newark, USA, Research Stay with M. Pavanello (theoretical chemistry) Since 2018 PhD, Chemistry, Westfälische Wilhelms-Universität Münster, Germany
Publications
1. J. Tölle, P. Ramos, A. S. P. Gomes, M. Pavanello, ’Charged-cell Periodic DFT Simulations Via an Impurtiy Model Based on Density Embedding: Application to the ionization potential of liquid water’, Int. J. of Quantum. Chem., 2019, 119, e25801
2. J. Tölle, M. Böckers, J. Neugebauer ,’Exact Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Phys, 2019, 150, 181101
3. J. Tölle, M. Böckers, N. Niemeyer J. Neugebauer, ’Inter-Subsystem Charge-Transfer Excitations in Exact Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Phys, 2019, 151, 174109
4. L. Scholz, J. Tölle, J. Neugebauer, ’Analysis of Environment Response Effects on Excitation Energies within Subsystem-based Time-Dependent Density-Functional Theory’, Int. J. Quantum Chem., 2020, e26213
5. N. Niemeyer, J. Tölle, J. Neugebauer, ’Approximate versus Exact Embedding for Chiroptical Properties: Reconsidering Failures in Potential and Response’, J. Chem. Theory Comput., 2020, 16, 3104
6. J. Tölle, L. Cupellini, B. Mennucci, J. Neugebauer, ’Electronic Couplings for Photo-Induced Processes from Subsystem Time-Dependent Density-Functional Theory: The Role of the Diabatization’, J. Chem. Phys., 2020, 153, 184113
7. J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, ’Subsystem-based GW/Bethe–Salpeter-Equation’, J. Chem. Theory Comput., 2021, 17, 2186
8. J. Tölle, J. Neugebauer, ’The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory’, J. Phys. Chem. Lett., 2022, 13, 1003