Johannes Tölle

Publications

  1. J. A. Martinez B, L, Paetow, J, Tölle, X. Shao, P. Ramos, J. Neugebauer,M. Pavanello, ‘Which Physical Phenomena Determines the Ionization Potential of Liquid Water?’, J. Phys. Chem. B, 2023, asap

  2. J. Tölle, G. K.-L. Chan, ’Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism’, J. Chem. Phys., 2023, 158, 124123

  3. N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J. P. Unsleber, J. Neugebauer, ’The subsystem quantum chemistry program Serenity’, WIREs, 2022

  4. L. Hellmann, J. Tölle, N. Niemeyer, and J. Neugebauer, ’Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition’, J. Chem. Theory Comput., 2022, 18, 2959

  5. 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 Addition/Correction: J. Phys. Chem. Lett., 2022, 13, 1742–1743.

  6. J. Tölle, T. Deilmann, M. Rohlfing, J. Neugebauer, ’Subsystem-based GW/Bethe–Salpeter- Equation’, J. Chem. Theory Comput., 2021, 17, 2186

  7. 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

  8. 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

  9. 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 (top cited article in the Int. J. of Quantum Chem. 2020 -2021).

  10. 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

  11. J. Tölle, M. Böckers, J. Neugebauer ,’Exact Subsystem Time-Dependent Density-Functional Theory’, J. Chem. Phys, 2019, 150, 181101

  12. 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 (top 10% of the most downloaded articles in the Int. J. of Quantum Chem. 2018 -2019).