14735
andreas.dreuw
3/235

Curriculum Vitae

Date of birth: January, 25th 1972

Place of birth: Neuss/Germany

Education

Professional Career

Honors and Awards

Memberships

14705
philipp.pracht
3/209

14736
felicitas.hirsch
3/237

14705
adrian.dempwolff
3/209
AdrianLDempwolff

Publications

1. Q-ADC(2): A parallel quadrature-based second-order algebraic diagrammatic construction method for electronic excitations with fourth-order scaling
   A. Papapostolou, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
2. BWs-ADC: The algebraic diagrammatic construction for the polarization propagator using a size-consistent Brillouin–Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
3. BWs-ADC: The algebraic diagrammatic construction for the polarisation propagator using a size-consistent Brillouin-Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   ChemRxiv 2026
4. Unitary coupled-cluster theory for the electron propagator: electron attachment and physical properties via the intermediate state representation
   M. Hodecker, A. Dreuw and A. L. Dempwolff
   Phys. Chem. Chem. Phys. 2025 , 27 , 16418-16427
5. Toward a parallel, quadrature-based second-order algebraic diagrammatic construction method for electronic excitations: Møller–Plesset ground state and first order
   A. Papapostolou, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2025 , 163
6. Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order
   D. R. Rehn, A. Fink, A. L. Dempwolff and A. Dreuw
   J. Phys. Chem. A 2024 , 128 , 8795-8802
7. Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods
   J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Phys. Chem. A 2024 , 128 , 7680-7690
8. Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies
   A. Dreuw and A. L. Dempwolff
   Theoretical and Computational Photochemistry 2023 , 119-134
9. Contributors
   S. Battaglia, Y. Chu, S. Corni, J. Cuéllar-Zuquin, P. de Silva, L. E. de Sousa, A. L. Dempwolff, V. Diez-Cabanes, P. O. Dral, A. Dreuw, S. Fantacci, D. Fazzi, I. Fdez. Galván, A. Francés-Monerris, J. Fregoni, L. M. Frutos, C. García-Iriepa, A. Giussani, J. M. Herbert, A. Jodra, W. Kaiser, M. Khrenova, J. Li, R. Lindh, S. A. Lopez, R. Losantos, Z. Luan, M. Marazzi, L. Martínez-Fernández, E. Mosconi, I. Navizet, M. Nucci, M. Pastore, D. Roca-Sanjuán, D. Sampedro, A. Savitsky, J. Segarra-Martí, M. Vacher, X. Wu, M. Yang, L. Zhao and Z. Zhou
   Theoretical and Computational Photochemistry 2023 , xi-xii
10. Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation
    A. Dreuw, A. Papapostolou and A. L. Dempwolff
    J. Phys. Chem. A 2023 , 127 , 6635-6646
11. Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Ab Initio Simulations Using the Quasiclassical Doorway–Window Approximation
    T. Kaczun, A. L. Dempwolff, X. Huang, M. F. Gelin, W. Domcke and A. Dreuw
    J. Phys. Chem. Lett. 2023 , 14 , 5648-5656
12. The fourth-order algebraic diagrammatic construction scheme for the polarization propagator
    J. Leitner, A. L. Dempwolff and A. Dreuw
    J. Chem. Phys. 2022 , 157
13. Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
    M. Bauer, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2022 , 156
14. Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization
    M. Hodecker, A. L. Dempwolff, J. Schirmer and A. Dreuw
    J. Chem. Phys. 2022 , 156
15. Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods
    A. L. Dempwolff, M. Hodecker and A. Dreuw
    J. Chem. Phys. 2022 , 156
16. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
    J. Chem. Phys. 2021 , 155
17. CAP/EA-ADC method for metastable anions: Computational aspects and application to π * resonances of norbornadiene and 1,4-cyclohexadiene
    A. L. Dempwolff, A. M. Belogolova, T. Sommerfeld, A. B. Trofimov and A. Dreuw
    J. Chem. Phys. 2021 , 155
18. Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
    D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
    WIREs Comput. Mol. Sci. 2021 , 11
19. Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking
    A. L. Dempwolff, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    J. Chem. Phys. 2021 , 154
20. A complex absorbing potential electron propagator approach to resonance states of metastable anions
    A. M. Belogolova, A. L. Dempwolff, A. Dreuw and A. B. Trofimov
    J. Phys.: Conf. Ser. 2021 , 1847 , 012050
21. Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy
    N. H. List, A. L. Dempwolff, A. Dreuw, P. Norman and T. J. Martínez
    Chem. Sci. 2020 , 11 , 4180-4193
22. Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy
    N. H. List, A. L. Dempwolff, A. Dreuw, P. Norman and T. J. Martínez
    ChemRxiv 2020
23. Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking
    A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    J. Chem. Phys. 2020 , 152
24. Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation
    A. L. Dempwolff, A. C. Paul, A. M. Belogolova, A. B. Trofimov and A. Dreuw
    J. Chem. Phys. 2020 , 152
25. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies
    M. Hodecker, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2019 , 150
26. Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
    A. L. Dempwolff, M. Schneider, M. Hodecker and A. Dreuw
    J. Chem. Phys. 2019 , 150

14701
dirk.rehn
3/202

Publications

1. An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes
   A. J. Müller, J. Leitner, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2026 , 164
2. Mixed-order schemes for molecular properties employing ADC/ISR
   F. Schneider, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2026 , 164
3. Two-Photon Circular Dichroism in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, F. Schneider, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2025 , 129 , 6133-6143
4. Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order
   D. R. Rehn, A. Fink, A. L. Dempwolff and A. Dreuw
   J. Phys. Chem. A 2024 , 128 , 8795-8802
5. Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
   F. Schneider, A. Papapostolou, J. Leitner, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2023 , 127 , 8723-8733
6. responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, M. Scheurer, A. Dreuw and D. R. Rehn
   J. Chem. Theory Comput. 2023 , 19 , 6375-6391
7. Solving response expressions in the ADC/ISR framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
   J. Chem. Phys. 2023 , 158
8. Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order
   D. A. Fedotov, M. Scott, M. Scheurer, D. R. Rehn, A. Dreuw and S. Coriani
   J. Chem. Phys. 2022 , 157
9. Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
   M. Bauer, A. L. Dempwolff, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2022 , 156
10. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
    J. Chem. Phys. 2021 , 155
11. Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
    I. E. Brumboiu, D. R. Rehn, A. Dreuw, Y. M. Rhee and P. Norman
    J. Chem. Phys. 2021 , 155
12. Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework
    I. E. Brumboiu, D. R. Rehn, A. Dreuw, Y. M. Rhee and P. Norman
    ChemRxiv 2021
13. Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
    M. Scott, D. R. Rehn, P. Norman and A. Dreuw
    J. Phys. Chem. Lett. 2021 , 12 , 5132-5137
14. Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
    S. M. Thielen, M. Hodecker, J. Piazolo, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2021 , 154
15. Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
    D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
    WIREs Comput. Mol. Sci. 2021 , 11
16. Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order
    M. Scott, D. R. Rehn, S. Coriani, P. Norman and A. Dreuw
    J. Chem. Phys. 2021 , 154
17. Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
    J. Han, D. R. Rehn, T. Buckup and A. Dreuw
    J. Phys. Chem. A 2020 , 124 , 8446-8460
18. Complex excited state polarizabilities in the ADC/ISR framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    J. Chem. Phys. 2020 , 153
19. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
20. Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking
    M. Hodecker, S. M. Thielen, J. Liu, D. R. Rehn and A. Dreuw
    J. Chem. Theory Comput. 2020 , 16 , 3654-3663
21. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
22. Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes
    M. Hodecker, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2020 , 152
23. adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
    M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn and A. Dreuw
    WIREs Comput. Mol. Sci. 2020 , 10
24. Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory
    D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2019 , 150
25. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies
    M. Hodecker, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2019 , 150
26. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
    M. Hodecker, D. R. Rehn, P. Norman and A. Dreuw
    J. Chem. Phys. 2019 , 150
27. Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
    M. Hodecker, D. R. Rehn, A. Dreuw and S. Höfener
    J. Chem. Phys. 2019 , 150
28. Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach
    N. Orms, D. R. Rehn, A. Dreuw and A. I. Krylov
    J. Chem. Theory Comput. 2017 , 14 , 638-648
29. Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
    D. R. Rehn, A. Dreuw and P. Norman
    J. Chem. Theory Comput. 2017 , 13 , 5552-5559
30. Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
    T. Fransson, D. R. Rehn, A. Dreuw and P. Norman
    J. Chem. Phys. 2017 , 146
31. Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
    S. Knippenberg, R. L. Gieseking, D. R. Rehn, S. Mukhopadhyay, A. Dreuw and J. Brédas
    J. Chem. Theory Comput. 2016 , 12 , 5465-5476
32. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
    D. Lefrancois, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2016 , 145
33. Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
    F. Plasser, B. Thomitzni, S. A. Bäppler, J. Wenzel, D. R. Rehn, M. Wormit and A. Dreuw
    J. Comput. Chem. 2015 , 36 , 1609-1620
34. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
    Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. Hanson-Heine, P. H. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. D. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y. Su, A. J. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. Gill and M. Head-Gordon
    Mol. Phys. 2014 , 113 , 184-215
35. Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
    M. Wormit, D. R. Rehn, P. H. Harbach, J. Wenzel, C. M. Krauter, E. Epifanovsky and A. Dreuw
    Mol. Phys. 2014 , 112 , 774-784
36. Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra
    S. Knippenberg, D. R. Rehn, M. Wormit, J. H. Starcke, I. L. Rusakova, A. B. Trofimov and A. Dreuw
    J. Chem. Phys. 2012 , 136

14704
jonas.leitner
3/207
jonasleitner

Publications

1. BWs-ADC: The algebraic diagrammatic construction for the polarization propagator using a size-consistent Brillouin–Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
2. An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes
   A. J. Müller, J. Leitner, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2026 , 164
3. BWs-ADC: The algebraic diagrammatic construction for the polarisation propagator using a size-consistent Brillouin-Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   ChemRxiv 2026
4. RE-ADC: The algebraic diagrammatic construction scheme for the polarization propagator using the retaining-the-excitation-degree partitioning
   J. Leitner, L. B. Dittmer, F. Schneider, S. Behnle, R. F. Fink and A. Dreuw
   J. Chem. Phys. 2026 , 164
5. Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods
   J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Phys. Chem. A 2024 , 128 , 7680-7690
6. Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
   F. Schneider, A. Papapostolou, J. Leitner, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2023 , 127 , 8723-8733
7. Mechanistic Elucidation of the Hula-Twist Photoreaction in Hemithioindigo
   T. Fischer, J. Leitner, A. Gerwien, P. Mayer, A. Dreuw, H. Dube and J. Wachtveitl
   J. Am. Chem. Soc. 2023 , 145 , 14811-14822
8. The fourth-order algebraic diagrammatic construction scheme for the polarization propagator
   J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2022 , 157

giovanni.parolin
3/211

Publications

14433
anna.weidlich
2/305

Publications

1. Electroswitchable Noble-Metal-Free Catalysis for Molecular Solar Thermal Systems
   E. Franz, G. Fickenscher, E. J. Schulze, D. Krappmann, A. Weidlich, T. Luchs, A. Dreuw, A. Hirsch, O. Brummel and J. Libuda
   ACS Energy Lett. 2025 , 10 , 3196-3202
2. Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene‐Bridged N‐Heterotriangulenes (Advanced Optical Materials 27/2024)
   A. Jocic, D. Galindo, A. Weidlich, J. Zerhoch, F. Rominger, T. Buckup, F. Deschler, A. Dreuw and M. Kivala
   Adv. Opt. Mater. 2024 , 12
3. Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene‐Bridged N‐Heterotriangulenes
   A. Jocic, D. Galindo, A. Weidlich, J. Zerhoch, F. Rominger, T. Buckup, F. Deschler, A. Dreuw and M. Kivala
   Adv. Opt. Mater. 2024 , 12
4. Hexakis‐TIPS‐Alkynylated Nonacenes: Persistent and Processible
   N. Zeitter, N. Hippchen, A. Weidlich, P. Jäger, P. Ludwig, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
   Chem. Eur. J. 2023 , 29
5. Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage
   K. Fuchs, S. Medina Rivero, A. Weidlich, F. Rominger, N. Israel, A. A. Popov, A. Dreuw, J. Freudenberg, J. Casado and U. H. F. Bunz
   Angew. Chem. - Int. Ed. 2023 , 62

14730
melih.ceylan
3/227

Publications

14731
linus.dittmer
3/228
LinusBDittmer

Publications

1. BWs-ADC: The algebraic diagrammatic construction for the polarization propagator using a size-consistent Brillouin–Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
2. BWs-ADC: The algebraic diagrammatic construction for the polarisation propagator using a size-consistent Brillouin-Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   ChemRxiv 2026
3. RE-ADC: The algebraic diagrammatic construction scheme for the polarization propagator using the retaining-the-excitation-degree partitioning
   J. Leitner, L. B. Dittmer, F. Schneider, S. Behnle, R. F. Fink and A. Dreuw
   J. Chem. Phys. 2026 , 164
4. Alkynyltriazenes in Photochemical Metal‐Free Doyle–Kirmse Rearrangements
   N. Liu, L. B. Dittmer, M. Maag, E. Michel, F. Rominger, M. Rudolph, A. Dreuw and A. S. K. Hashmi
   Angew. Chem. - Int. Ed. 2026 , 65
5. Scope and mechanistic insight into the chemistry of cyanocarbenes derived from alkynyl triazenes by UV irradiation
   M. Maag, L. B. Dittmer, E. Michel, A. V. Mackenroth, M. C. Dietl, F. Rominger, M. Rudolph, A. Dreuw and A. S. K. Hashmi
   Org. Chem. Front. 2025 , 12 , 2180-2186
6. The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT
   L. B. Dittmer and A. Dreuw
   J. Chem. Phys. 2023 , 159

14703
vyshna.ratheesh
3/206

Publications

1. Tuning Spectral Properties of Anthracenes through Substitution
   V. Ratheesh, A. M. Weidlich and A. Dreuw
   ACS Physical Chemistry Au 2026 , 6 , 1340-1348

14731
sebastian.pauly
3/228

Publications

14704
tobias.kaczun
3/207
ToKa96

Publications

1. Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning
   R. Remme, T. Kaczun, T. Ebert, C. A. Gehrig, D. Geng, G. Gerhartz, M. K. Ickler, M. V. Klockow, P. Lippmann, J. S. Schmidt, S. Wagner, A. Dreuw and F. A. Hamprecht
   J. Am. Chem. Soc. 2025 , 147 , 28851-28859
2. Cover Feature: Diels‐Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes (Chem. Eur. J. 2/2025)
   F. Jester, T. Kaczun, S. Maier, P. Meiners, S. Weigold, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
   Chem. Eur. J. 2025 , 31
3. Diels‐Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes
   F. Jester, T. Kaczun, S. Maier, P. Meiners, S. Weigold, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
   Chem. Eur. J. 2024 , 31
4. Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
   M. Ajdari, R. Pappenberger, C. Annweiler, T. Kaczun, L. Müller, L. Winkelmann, L. Ahrens, U. H. F. Bunz, A. Dreuw and P. Tegeder
   J. Phys. Chem. C 2024 , 128 , 4060-4069
5. KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
   R. Remme, T. Kaczun, M. Scheurer, A. Dreuw and F. A. Hamprecht
   J. Chem. Phys. 2023 , 159
6. Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Ab Initio Simulations Using the Quasiclassical Doorway–Window Approximation
   T. Kaczun, A. L. Dempwolff, X. Huang, M. F. Gelin, W. Domcke and A. Dreuw
   J. Phys. Chem. Lett. 2023 , 14 , 5648-5656

2/305

Publications

3/228

Publications

14703
lin.tian
3/206

Publications

14433
friederike.schneider
2/305
frieschneider

Publications

1. Molecular Mechanism of the Oxidative Cleavage of Alkenes by Photoexcited Nitroarenes
   D. Klaverkamp, F. Schneider, L. Denninger, L. Rach, J. Bredenbeck, A. Dreuw and P. Gilch
   J. Am. Chem. Soc. 2026 , 148 , 22488-22503
2. Mixed-order schemes for molecular properties employing ADC/ISR
   F. Schneider, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2026 , 164
3. RE-ADC: The algebraic diagrammatic construction scheme for the polarization propagator using the retaining-the-excitation-degree partitioning
   J. Leitner, L. B. Dittmer, F. Schneider, S. Behnle, R. F. Fink and A. Dreuw
   J. Chem. Phys. 2026 , 164
4. Two-Photon Circular Dichroism in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, F. Schneider, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2025 , 129 , 6133-6143
5. Frontispiece: Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
   T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
   Angew. Chem. - Int. Ed. 2024 , 63
6. Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
   T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
   Angew. Chem. - Int. Ed. 2023 , 63
7. Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
   F. Schneider, A. Papapostolou, J. Leitner, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2023 , 127 , 8723-8733

3/214

Publications

14407
antonia.papapostolou
2/310
apapapostolou

Publications

1. Q-ADC(2): A parallel quadrature-based second-order algebraic diagrammatic construction method for electronic excitations with fourth-order scaling
   A. Papapostolou, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
2. Toward a parallel, quadrature-based second-order algebraic diagrammatic construction method for electronic excitations: Møller–Plesset ground state and first order
   A. Papapostolou, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2025 , 163
3. Two-Photon Circular Dichroism in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, F. Schneider, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2025 , 129 , 6133-6143
4. Exceptionally High Two‐Photon Absorption Cross Sections in Quinoidal Diazaacene‐Bithiophene Derivatives
   G. Sauter, A. Papapostolou, A. Pollien, S. Boschmann, K. Fuchs, P. Merten, K. Brödner, F. Rominger, J. Freudenberg, U. H. F. Bunz, A. Dreuw and P. Tegeder
   Angew. Chem. - Int. Ed. 2025 , 64
5. Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
   F. Schneider, A. Papapostolou, J. Leitner, D. R. Rehn and A. Dreuw
   J. Phys. Chem. A 2023 , 127 , 8723-8733
6. responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, M. Scheurer, A. Dreuw and D. R. Rehn
   J. Chem. Theory Comput. 2023 , 19 , 6375-6391
7. Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation
   A. Dreuw, A. Papapostolou and A. L. Dempwolff
   J. Phys. Chem. A 2023 , 127 , 6635-6646
8. Solving response expressions in the ADC/ISR framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
   J. Chem. Phys. 2023 , 158
9. Solving Response Expressions in the ADC/ISR Framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. Rehn
   ChemRxiv 2022

14440
adrian.mueller
2/303
fedy9

Publications

1. BWs-ADC: The algebraic diagrammatic construction for the polarization propagator using a size-consistent Brillouin–Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   J. Chem. Phys. 2026 , 165
2. An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes
   A. J. Müller, J. Leitner, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2026 , 164
3. BWs-ADC: The algebraic diagrammatic construction for the polarisation propagator using a size-consistent Brillouin-Wigner partitioning up to third order in perturbation theory
   L. B. Dittmer, A. J. Müller, J. Leitner, A. L. Dempwolff and A. Dreuw
   ChemRxiv 2026
4. Switching Shapes: Reversible Three Species Photoisomerization of Substituted 1,2-Dihydro-1,2-azaborinines
   S. M. Biebl, J. N. Lienert, A. J. Müller, M. Ströbele, A. Dreuw, J. Wachtveitl and H. F. Bettinger
   J. Am. Chem. Soc. 2026 , 148 , 10776-10787
5. Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals
   A. J. Müller, J. Markhart, H. F. Bettinger and A. Dreuw
   Chem. Commun. 2025 , 61 , 8351-8354
6. Low Molecular Weight Multistate Photoswitches Based on Simple Norbornadiene‐Triazine Scaffolds
   D. Krappmann, A. J. Müller, E. J. Schulze, H. Maid, A. Dreuw and A. Hirsch
   Angew. Chem. - Int. Ed. 2025 , 64

Publications

1. Heterogeneously Catalyzed Energy Release in Azaborinine-based Molecular Solar Thermal Systems
   Z. Hussain, R. Einholz, S. M. Biebl, E. Franz, A. Müller, A. Dreuw, H. F. Bettinger, O. Brummel and J. Libuda
   Top. Catal. 2025 , 68 , 1883-1891

3/227

Publications

3/228

Publications

michael.opata

Publications

max.scheurer

Publications

1. KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
   R. Remme, T. Kaczun, M. Scheurer, A. Dreuw and F. A. Hamprecht
   J. Chem. Phys. 2023 , 159
2. responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
   A. Papapostolou, M. Scheurer, A. Dreuw and D. R. Rehn
   J. Chem. Theory Comput. 2023 , 19 , 6375-6391
3. Solving response expressions in the ADC/ISR framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
   J. Chem. Phys. 2023 , 158
4. A long-lived fluorenyl cation: efficiency booster for uncaging and photobase properties
   C. Abdellaoui, V. Hermanns, M. Reinfelds, M. Scheurer, A. Dreuw, A. Heckel and J. Wachtveitl
   Phys. Chem. Chem. Phys. 2022 , 24 , 5294-5300
5. Solving Response Expressions in the ADC/ISR Framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. Rehn
   ChemRxiv 2022
6. Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order
   D. A. Fedotov, M. Scott, M. Scheurer, D. R. Rehn, A. Dreuw and S. Coriani
   J. Chem. Phys. 2022 , 157
7. Electronic Circular Dichroism Unravels Atropisomers of a Broadly Absorbing Fulgide Derivative
   V. Hermanns, M. Scheurer, A. Dreuw, J. Wachtveitl, M. Braun and A. Heckel
   ChemPhotoChem 2022 , 6
8. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
   D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Altarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. J. Kulik, F. Liu, T. J. Martínez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. M. Turney, L. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill and L. A. Burns
   J. Chem. Phys. 2021 , 155
9. Rethinking Uncaging: A New Antiaromatic Photocage Driven by a Gain of Resonance Energy
   V. Hermanns, M. Scheurer, N. F. Kersten, C. Abdellaoui, J. Wachtveitl, A. Dreuw and A. Heckel
   Chem. Eur. J. 2021 , 27 , 14121-14127
10. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
    J. Chem. Phys. 2021 , 155
11. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
    M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    J. Chem. Theory Comput. 2021 , 17 , 3445-3454
12. Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
    D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
    WIREs Comput. Mol. Sci. 2021 , 11
13. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
    M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    ChemRxiv 2021
14. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
    M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    ChemRxiv 2021
15. The rupture mechanism of rubredoxin is more complex than previously thought
    M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
    Chem. Sci. 2020 , 11 , 6036-6044
16. Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry
    Y. Becker, S. Roth, M. Scheurer, A. Jakob, D. A. Gacek, P. J. Walla, A. Dreuw, J. Wachtveitl and A. Heckel
    Chem. Eur. J. 2020 , 27 , 2212-2218
17. Modeling Molecules under Pressure with Gaussian Potentials
    M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon and T. Stauch
    J. Chem. Theory Comput. 2020 , 17 , 583-597
18. Modeling Molecules Under Pressure with Gaussian Potentials
    M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon and T. Stauch
    ChemRxiv 2020
19. Complex excited state polarizabilities in the ADC/ISR framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    J. Chem. Phys. 2020 , 153
20. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
21. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
22. The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks
    M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
    ChemRxiv 2020
23. The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks
    M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
    ChemRxiv 2020
24. adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
    M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn and A. Dreuw
    WIREs Comput. Mol. Sci. 2020 , 10
25. VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
    Z. Rinkevicius, X. Li, O. Vahtras, K. Ahmadzadeh, M. Brand, M. Ringholm, N. H. List, M. Scheurer, M. Scott, A. Dreuw and P. Norman
    WIREs Comput. Mol. Sci. 2019 , 10
26. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
    M. Scheurer, P. Reinholdt, E. R. Kjellgren, J. M. Haugaard Olsen, A. Dreuw and J. Kongsted
    J. Chem. Theory Comput. 2019 , 15 , 6154-6163
27. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
    M. Scheurer, P. Reinholdt, E. Kjellgren, J. M. H. Olsen, A. Dreuw and J. Kongsted
    ChemRxiv 2019
28. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
    M. Scheurer, P. Reinholdt, E. Kjellgren, J. M. H. Olsen, A. Dreuw and J. Kongsted
    ChemRxiv 2019
29. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
    M. Scheurer, M. F. Herbst, P. Reinholdt, J. M. H. Olsen, A. Dreuw and J. Kongsted
    J. Chem. Theory Comput. 2018 , 14 , 4870-4883
30. Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg²⁺-Promoted Proton Transfer
    M. Scheurer, D. Brisker-Klaiman and A. Dreuw
    J. Phys. Chem. B 2017 , 121 , 10457-10466

maximilian.ambroise

Publications

mikael.scott

Publications

1. Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order
   D. A. Fedotov, M. Scott, M. Scheurer, D. R. Rehn, A. Dreuw and S. Coriani
   J. Chem. Phys. 2022 , 157
2. Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
   M. Scott, D. R. Rehn, P. Norman and A. Dreuw
   J. Phys. Chem. Lett. 2021 , 12 , 5132-5137
3. Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order
   M. Scott, D. R. Rehn, S. Coriani, P. Norman and A. Dreuw
   J. Chem. Phys. 2021 , 154
4. VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
   Z. Rinkevicius, X. Li, O. Vahtras, K. Ahmadzadeh, M. Brand, M. Ringholm, N. H. List, M. Scheurer, M. Scott, A. Dreuw and P. Norman
   WIREs Comput. Mol. Sci. 2019 , 10

reena.sen

Publications

1. “Click-switch” – one-step conversion of organic azides into photochromic diarylethenes for the generation of light-controlled systems
   S. Becht, R. Sen, S. M. Büllmann, A. Dreuw and A. Jäschke
   Chem. Sci. 2021 , 12 , 11593-11603
2. Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case
   R. Sen, C. E. González-Espinoza, A. Zech, A. Dreuw and T. A. Wesolowski
   J. Chem. Theory Comput. 2021 , 17 , 4049-4062
3. Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials
   R. Sen, A. Dreuw and S. Faraji
   Phys. Chem. Chem. Phys. 2019 , 21 , 3683-3694

thomas.fransson

Publications

1. eChem: A Notebook Exploration of Quantum Chemistry
   T. Fransson, M. G. Delcey, I. E. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   J. Chem. Educ. 2023 , 100 , 1664-1671
2. Solving response expressions in the ADC/ISR framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
   J. Chem. Phys. 2023 , 158
3. eChem: A notebook exploration of quantum chemistry
   T. Fransson, M. Delcey, I. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   ChemRxiv 2023
4. Using core-hole reference states for calculating X-ray photoelectron and emission spectra
   A. Dreuw and T. Fransson
   Phys. Chem. Chem. Phys. 2022 , 24 , 11259-11267
5. Solving Response Expressions in the ADC/ISR Framework
   M. Scheurer, A. Papapostolou, T. Fransson, P. Norman, A. Dreuw and D. Rehn
   ChemRxiv 2022
6. eChem: A notebook exploration of quantum chemistry
   T. Fransson, M. Delcey, I. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   ChemRxiv 2022
7. Using core-hole reference states for calculating X-ray photoelectron and emission spectra
   A. Dreuw and T. Fransson
   ChemRxiv 2022
8. Using core-hole reference states for calculating X-ray photoelectron and emission spectra
   A. Dreuw and T. Fransson
   ChemRxiv 2022
9. Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
   D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
   WIREs Comput. Mol. Sci. 2021 , 11
10. XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions
    T. Fransson, I. E. Brumboiu, M. L. Vidal, P. Norman, S. Coriani and A. Dreuw
    J. Chem. Theory Comput. 2021 , 17 , 1618-1637
11. XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions
    T. Fransson, I. E. Brumboiu, M. L. Vidal, P. Norman, S. Coriani and A. Dreuw
    ChemRxiv 2020
12. Complex excited state polarizabilities in the ADC/ISR framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    J. Chem. Phys. 2020 , 153
13. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
14. Complex Excited State Polarizabilities in the ADC/ISR Framework
    M. Scheurer, T. Fransson, P. Norman, A. Dreuw and D. R. Rehn
    ChemRxiv 2020
15. adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
    M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn and A. Dreuw
    WIREs Comput. Mol. Sci. 2020 , 10
16. Simulating X-ray Emission Spectroscopy with Algebraic Diagrammatic Construction Schemes for the Polarization Propagator
    T. Fransson and A. Dreuw
    J. Chem. Theory Comput. 2018 , 15 , 546-556
17. Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
    T. Fransson, D. R. Rehn, A. Dreuw and P. Norman
    J. Chem. Phys. 2017 , 146

daria.brisker.klaiman

Publications

1. On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study
   D. Brisker-Klaiman and A. Dreuw
   Mol. Phys. 2019 , 117 , 2167-2178
2. Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg²⁺-Promoted Proton Transfer
   M. Scheurer, D. Brisker-Klaiman and A. Dreuw
   J. Phys. Chem. B 2017 , 121 , 10457-10466

14703
nils.oberhof
3/206

Publications

1. Water‐Soluble Molecular Solar Thermal (MOST) System: Photochemical Switching and Catalytic Back‐Conversion of 2,5‐Norbornadiene‐2,3‐Dicarboxylic Acid
   F. Castro Baroffio, E. Franz, M. Pacheco, D. Pacheco, J. Torres, G. Seoane, E. Manta, J. C. Ramos, Z. Hussain, S. Korenko, J. Bachmann, N. Oberhof, A. Dreuw, O. Brummel, J. Libuda and J. S. Gancheff
   Chem. Eur. J. 2026 , 32
2. Dispersion-Controlled Excited-State Dynamics in Azobenzene Photoisomerization
   T. Sassmannshausen, N. Oberhof, M. A. Strauss, C. Slavov, H. A. Wegner, A. Dreuw and J. Wachtveitl
   J. Am. Chem. Soc. 2025 , 148 , 997-1003
3. Searching the chemical space of hetero-atom bridged norbornadienes
   N. Oberhof, A. E. Hillers-Bendtsen, O. B. Obel, K. Schjelde, K. V. Mikkelsen and A. Dreuw
   Phys. Chem. Chem. Phys. 2025 , 27 , 96-102
4. Electrooxidation-Induced Reverse Switching in Azobenzene-Based Photoswitches
   Z. Hussain, D. Schatz, N. Oberhof, E. Franz, D. Schauermann, A. Dreuw, H. A. Wegner, O. Brummel and J. Libuda
   J. Phys. Chem. C 2025 , 129 , 21560-21570
5. Alternating Orthogonal Switching in a Thiophenyl‐Phenyl‐Bis‐Azobenzene Switch
   D. Sun, N. Oberhof, K. Hanke, A. Kunz, A. H. Heindl, L. Kaltschnee, C. M. Thiele, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
   Chem. Eur. J. 2025 , 31
6. Tuning Electrocatalytic Energy Release in Norbornadiene Based Molecular Solar Thermal Systems Through Substituent Effects
   E. Franz, N. Oberhof, D. Krappmann, N. Baggi, Z. Hussain, K. Moth‐Poulsen, H. Hölzel, A. Hirsch, A. Dreuw, O. Brummel and J. Libuda
   Chem. Eur. J. 2025 , 31
7. Dispersion-controlled excited-state dynamics of azobenzenes
   T. Saßmannshauen, N. Oberhof, M. A. Strauss, C. Slavov, H. A. Wegner, A. Dreuw and J. Wachtveitl
   ChemRxiv 2025
8. Characteristics and long-term kinetics of an azobenzene derivative and a donor–acceptor Stenhouse adduct as orthogonal photoswitches
   T. Schmitt, C. Huck, N. Oberhof, L. Hsu, E. Blasco, A. Dreuw and P. Tegeder
   Phys. Chem. Chem. Phys. 2024 , 26 , 7190-7202
9. Meta‐Connected Oligo‐Azobenzenes Outperform Their Para Counterparts
   N. Oberhof, L. K. P. Darian and A. Dreuw
   ChemPhysChem 2024 , 26
10. Azaacene Diradicals Based on Non‐Kekulé Meta‐Quinodimethane with Large Two‐Photon Cross‐Sections in the Infrared Spectral Region
    K. Fuchs, N. Oberhof, G. Sauter, A. Pollien, K. Brödner, F. Rominger, J. Freudenberg, A. Dreuw, P. Tegeder and U. H. F. Bunz
    Angew. Chem. - Int. Ed. 2024 , 63
11. Azaacene Diradicals Based on Non-Kekulé Meta- Quinodimethane
    K. Fuchs, N. Oberhof, G. Sauter, A. Pollien, K. Brödner, F. Rominger, J. Freudenberg, A. Dreuw, P. Tegeder and U. H. F. Bunz
    ChemRxiv 2024
12. Frontispiece: Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
    T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
    Angew. Chem. - Int. Ed. 2024 , 63
13. Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores
    T. Saßmannshausen, A. Kunz, N. Oberhof, F. Schneider, C. Slavov, A. Dreuw, J. Wachtveitl and H. A. Wegner
    Angew. Chem. - Int. Ed. 2023 , 63
14. Ultrafast Excited States Dynamics of Orthogonal Photoswitches and The Influence of the Environment
    T. Schmitt, L. Hsu, N. Oberhof, D. Rana, A. Dreuw, E. Blasco and P. Tegeder
    Adv. Funct. Mater. 2023 , 34
15. Diazadiboraacenes: Synthesis, Spectroscopy and Computations
    J. Ruhl, N. Oberhof, A. Dreuw and H. A. Wegner
    Angew. Chem. - Int. Ed. 2023 , 62
16. Electrochemically Triggered Energy Release from an Azothiophene‐Based Molecular Solar Thermal System
    E. Franz, A. Kunz, N. Oberhof, A. H. Heindl, M. Bertram, L. Fusek, N. Taccardi, P. Wasserscheid, A. Dreuw, H. A. Wegner, O. Brummel and J. Libuda
    ChemSusChem 2022 , 15
17. Cover Feature: Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity (Chem. Eur. J. 38/2022)
    A. Kunz, N. Oberhof, F. Scherz, L. Martins, A. Dreuw and H. A. Wegner
    Chem. Eur. J. 2022 , 28
18. Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity
    A. Kunz, N. Oberhof, F. Scherz, L. Martins, A. Dreuw and H. A. Wegner
    Chem. Eur. J. 2022 , 28
19. Gold(III) Meets Azulene: A Class of [(^tBuC^∧N^∧C)Au^III(azulenyl)] Pincer Complexes
    D. Eppel, N. Oberhof, M. C. Dietl, P. Cieslik, M. Rudolph, L. Eberle, P. Krämer, F. Stuck, F. Rominger, A. Dreuw and A. S. K. Hashmi
    Organometallics 2021 , 40 , 3865-3870

14730
marco.bauer
03/227 in INF 205A

Publications

1. Optimization of fragment state spaces within the excitonic renormalization framework
   M. Bauer, P. Norman, A. Dreuw and A. D. Dutoi
   J. Chem. Phys. 2025 , 163
2. Series expansion of a scalable Hermitian excitonic renormalization method
   M. Bauer, A. Dreuw and A. D. Dutoi
   J. Chem. Phys. 2024 , 161
3. Aggregation of N‐Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer
   S. Germer, M. Bauer, O. Hübner, A. Dreuw and H. Himmel
   Chem. Eur. J. 2024 , 30
4. Aggregation of N-Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer
   H. Himmel, S. Germer, M. Bauer, O. Hübner and A. Dreuw
   ChemRxiv 2024
5. Isolated Dimers Versus Solid‐State Dimers of N‐Heteropolycycles: Matrix‐Isolation Spectroscopy in Concert with Quantum Chemistry
   S. Germer, M. Bauer, O. Hübner, R. Marten, A. Dreuw and H. Himmel
   Chem. Eur. J. 2023 , 29
6. Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
   R. Maier, M. Bauer and A. Dreuw
   J. Chem. Phys. 2023 , 159
7. Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons
   M. Bauer and A. Dreuw
   J. Chem. Phys. 2023 , 158 , 124128
8. Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
   M. Bauer, A. L. Dempwolff, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2022 , 156

golokesh.santra
3/215

Publications

14730
anish.chakraborty
03/227 in INF 205A

Publications

14704
sebastian.thielen
3/207

Publications

benjamin.thomitzni

Publications

1. Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
   F. Plasser, B. Thomitzni, S. A. Bäppler, J. Wenzel, D. R. Rehn, M. Wormit and A. Dreuw
   J. Comput. Chem. 2015 , 36 , 1609-1620

marvin.hoffmann

Publications

1. The inverted singlet–triplet gap: a vanishing myth?
   A. Dreuw and M. Hoffmann
   Front. Chem. 2023 , 11
2. Influence of N-introduction in pentacene on the electronic structure and excited electronic states
   M. Hoffmann, M. Ajdari, F. Landwehr, O. Tverskoy, U. H. F. Bunz, A. Dreuw and P. Tegeder
   Phys. Chem. Chem. Phys. 2022 , 24 , 3924-3932
3. Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes
   M. Ajdari, R. Pappenberger, C. Walla, M. Hoffmann, I. Michalsky, M. Kivala, A. Dreuw and P. Tegeder
   J. Phys. Chem. C 2022 , 127 , 542-549
4. Fully Bridged Triphenylamines Comprising Five‐ and Seven‐Membered Rings
   I. Michalsky, V. Gensch, C. Walla, M. Hoffmann, F. Rominger, T. Oeser, P. Tegeder, A. Dreuw and M. Kivala
   Chem. Eur. J. 2022 , 28
5. Experimental and theoretical studies on gold( iii ) carbonyl complexes: reductive C,H- and C,C bond formation
   A. Ahrens, D. M. Lustosa, L. F. P. Karger, M. Hoffmann, M. Rudolph, A. Dreuw and A. S. K. Hashmi
   Dalton Trans. 2021 , 50 , 8752-8760
6. A Radical Chain: Mononuclear “Gold Only” Photocatalysis
   S. Witzel, M. Hoffmann, M. Rudolph, F. Rominger, A. Dreuw and A. S. K. Hashmi
   Adv. Synth. Catal. 2021 , 364 , 581-592
7. Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling
   N. Schieschke, B. M. Bold, P. M. Dohmen, D. Wehl, M. Hoffmann, A. Dreuw, M. Elstner and S. Höfener
   J. Comput. Chem. 2021 , 42 , 1402-1418
8. Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations
   T. Bettens, J. Eeckhoudt, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw and F. De Proft
   J. Org. Chem. 2021 , 86 , 7477-7489
9. A Metal‐Free Direct Arene C−H Amination
   T. Wang, M. Hoffmann, A. Dreuw, E. Hasagić, C. Hu, P. M. Stein, S. Witzel, H. Shi, Y. Yang, M. Rudolph, F. Stuck, F. Rominger, M. Kerscher, P. Comba and A. S. K. Hashmi
   Adv. Synth. Catal. 2021 , 363 , 2783-2795
10. Influence of Core Halogenation on the Electronic Structure of Naphthothiadiazole Derivatives
    M. Ajdari, F. Landwehr, M. Hoffmann, H. Hoffmann, U. H. F. Bunz, A. Dreuw and P. Tegeder
    J. Phys. Chem. C 2021 , 125 , 6359-6366
11. Excitation of aryl cations as the key to catalyst-free radical arylations
    S. Witzel, M. Hoffmann, M. Rudolph, M. Kerscher, P. Comba, A. Dreuw and A. S. K. Hashmi
    Cell Rep. Phys. Sci. 2021 , 2 , 100325
12. Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order
    M. Hoffmann and A. Dreuw
    J. Comput. Chem. 2021 , 42 , 793-800
13. Mechanochemically Triggered Topology Changes in Expanded Porphyrins
    T. Bettens, M. Hoffmann, M. Alonso, P. Geerlings, A. Dreuw and F. De Proft
    Chem. Eur. J. 2021 , 27 , 3397-3406
14. High‐Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13‐Diazapentacene Monomers and Weakly Bound Dimers by Matrix‐Isolation Spectroscopy
    J. Thusek, M. Hoffmann, O. Hübner, S. Germer, H. Hoffmann, J. Freudenberg, U. H. F. Bunz, A. Dreuw and H. Himmel
    Chem. Eur. J. 2020 , 27 , 2072-2081
15. Homoconjugation and Intramolecular Charge Transfer in Extended Aromatic Triptycenes with Different π-Planes
    K. Baumgärtner, M. Hoffmann, F. Rominger, S. M. Elbert, A. Dreuw and M. Mastalerz
    J. Org. Chem. 2020 , 85 , 15256-15272
16. Visible Light‐Enabled sp ³ ‐C−H Functionalization with Chloro‐ and Bromoalkynes: Chemoselective Route to Vinylchlorides or Alkynes
    T. Adak, M. Hoffmann, S. Witzel, M. Rudolph, A. Dreuw and A. S. K. Hashmi
    Chem. Eur. J. 2020 , 26 , 15573-15580
17. Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States, and Electronic Spectra
    M. Ajdari, T. Schmitt, M. Hoffmann, F. Maass, H. Reiss, U. H. F. Bunz, A. Dreuw and P. Tegeder
    J. Phys. Chem. C 2020 , 124 , 13196-13205
18. Synthesis of Fulvene Vinyl Ethers by Gold Catalysis
    A. Ahrens, J. Schwarz, D. M. Lustosa, R. Pourkaveh, M. Hoffmann, F. Rominger, M. Rudolph, A. Dreuw and A. S. K. Hashmi
    Chem. Eur. J. 2020 , 26 , 5280-5287
19. Lightening up a Dark State of a Pentacene Derivative via N-Introduction
    M. Ajdari, A. Stein, M. Hoffmann, M. Müller, U. H. F. Bunz, A. Dreuw and P. Tegeder
    J. Phys. Chem. C 2020 , 124 , 7196-7204
20. Dipolar hole-blocking layers for inverted perovskite solar cells: effects of aggregation and electron transport levels
    J. F. Butscher, Q. Sun, Y. Wu, F. Stuck, M. Hoffmann, A. Dreuw, F. Paulus, A. S. K. Hashmi, N. Tessler and Y. Vaynzof
    J. Phys. Mater. 2020 , 3 , 025002
21. Low‐Energy Electronic Excitations of N‐Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum‐Chemical Calculations
    J. Thusek, M. Hoffmann, O. Hübner, O. Tverskoy, U. H. F. Bunz, A. Dreuw and H. Himmel
    Chem. Eur. J. 2019 , 25 , 15147-15154
22. Electron–Hole Correlation as Unambiguous and Universal Classification for the Nature of Low-Lying ππ* States of Nitrogen Heterocycles
    M. Hoffmann, S. A. Mewes, S. Wieland, C. Popp and A. Dreuw
    J. Phys. Chem. Lett. 2019 , 10 , 6112-6117
23. Functionalized Contorted Polycyclic Aromatic Hydrocarbons by a One‐Step Cyclopentannulation and Regioselective Triflyloxylation
    X. Yang, M. Hoffmann, F. Rominger, T. Kirschbaum, A. Dreuw and M. Mastalerz
    Angew. Chem. - Int. Ed. 2019 , 58 , 10650-10654

manuel.hodecker

Publications

1. Unitary coupled-cluster theory for the electron propagator: electron attachment and physical properties via the intermediate state representation
   M. Hodecker, A. Dreuw and A. L. Dempwolff
   Phys. Chem. Chem. Phys. 2025 , 27 , 16418-16427
2. eChem: A Notebook Exploration of Quantum Chemistry
   T. Fransson, M. G. Delcey, I. E. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   J. Chem. Educ. 2023 , 100 , 1664-1671
3. eChem: A notebook exploration of quantum chemistry
   T. Fransson, M. Delcey, I. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   ChemRxiv 2023
4. eChem: A notebook exploration of quantum chemistry
   T. Fransson, M. Delcey, I. Brumboiu, M. Hodecker, X. Li, Z. Rinkevicius, A. Dreuw, Y. M. Rhee and P. Norman
   ChemRxiv 2022
5. Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization
   M. Hodecker, A. L. Dempwolff, J. Schirmer and A. Dreuw
   J. Chem. Phys. 2022 , 156
6. Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods
   A. L. Dempwolff, M. Hodecker and A. Dreuw
   J. Chem. Phys. 2022 , 156
7. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
8. Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
   S. M. Thielen, M. Hodecker, J. Piazolo, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2021 , 154
9. Twisting and bending photo-excited phenylethynylbenzenes – a theoretical analysis
   M. Hodecker, A. M. Driscoll, U. H. F. Bunz and A. Dreuw
   Phys. Chem. Chem. Phys. 2020 , 22 , 9974-9981
10. A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan
    M. Hodecker, Y. Kozhemyakin, S. Weigold, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    Chem. Eur. J. 2020 , 26 , 16990-16993
11. Unitary coupled cluster ground- and excited-state molecular properties
    M. Hodecker and A. Dreuw
    J. Chem. Phys. 2020 , 153
12. Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking
    M. Hodecker, S. M. Thielen, J. Liu, D. R. Rehn and A. Dreuw
    J. Chem. Theory Comput. 2020 , 16 , 3654-3663
13. Quinoidal Azaacenes: 99 % Diradical Character
    S. N. Intorp, M. Hodecker, M. Müller, O. Tverskoy, M. Rosenkranz, E. Dmitrieva, A. A. Popov, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    Angew. Chem. - Int. Ed. 2020 , 59 , 12396-12401
14. Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes
    M. Hodecker, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2020 , 152
15. Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five‐Membered Rings
    M. Hodecker, M. Ganschow, M. Abu‐Odeh, U. H. F. Bunz and A. Dreuw
    ChemPhotoChem 2019 , 3 , 755-762
16. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies
    M. Hodecker, A. L. Dempwolff, D. R. Rehn and A. Dreuw
    J. Chem. Phys. 2019 , 150
17. Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
    M. Hodecker, D. R. Rehn, P. Norman and A. Dreuw
    J. Chem. Phys. 2019 , 150
18. Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
    M. Hodecker, D. R. Rehn, A. Dreuw and S. Höfener
    J. Chem. Phys. 2019 , 150
19. Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
    A. L. Dempwolff, M. Schneider, M. Hodecker and A. Dreuw
    J. Chem. Phys. 2019 , 150
20. Azaacenes Bearing Five‐Membered Rings
    M. Ganschow, S. Koser, M. Hodecker, F. Rominger, J. Freudenberg, A. Dreuw and U. H. F. Bunz
    Chem. Eur. J. 2018 , 24 , 13667-13675
21. Cover Feature: Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers (Chem. Eur. J. 27/2018)
    S. Hahn, S. Koser, M. Hodecker, P. Seete, F. Rominger, O. Š. Miljanić, A. Dreuw and U. H. F. Bunz
    Chem. Eur. J. 2018 , 24 , 6862-6862
22. Phenylene Bridged Cyclic Azaacenes: Dimers and Trimers
    S. Hahn, S. Koser, M. Hodecker, P. Seete, F. Rominger, O. Š. Miljanić, A. Dreuw and U. H. F. Bunz
    Chem. Eur. J. 2018 , 24 , 6968-6974
23. Alkyne‐Substituted N‐Heterophenes
    S. Hahn, S. Koser, M. Hodecker, O. Tverskoy, F. Rominger, A. Dreuw and U. H. F. Bunz
    Chem. Eur. J. 2017 , 23 , 8148-8151
24. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
    M. Hodecker, M. Biczysko, A. Dreuw and V. Barone
    J. Chem. Theory Comput. 2016 , 12 , 2820-2833

jie.han

Publications

1. Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition
   Y. Fu, K. Zhu, Z. Jia, D. Liu, N. Zhang, Y. Cheng, R. Chen, A. Dreuw, L. Wang, J. Xie and J. Han
   Angew. Chem. - Int. Ed. 2026 , 138
2. Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs
   H. J. Brockmann, L. Huang, F. Hainer, D. Galindo, A. Jocic, J. Han, M. Kivala, A. Dreuw and T. Buckup
   J. Phys. Chem. B 2025 , 129 , 3207-3215
3. Efficient Intramolecular Singlet Fission in Spiro-Linked Heterodimers
   O. Kefer, L. Ahrens, J. Han, N. Wollscheid, E. Misselwitz, F. Rominger, J. Freudenberg, A. Dreuw, U. H. F. Bunz and T. Buckup
   J. Am. Chem. Soc. 2023 , 145 , 17965-17974
4. The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine
   Z. Wu, N. Hippchen, J. Han, L. Ji, A. Friedrich, I. Krummenacher, H. Braunschweig, J. Krebs, M. Moos, P. Biegger, O. Tverskoy, S. Maier, C. Lambert, A. Dreuw, T. B. Marder, J. Freudenberg and U. H. F. Bunz
   J. Org. Chem. 2023 , 88 , 2742-2749
5. The Radical Anion, Dianion and Electron Transport Properties of Tetraiodotetraazapentacene
   T. Wiesner, Z. Wu, J. Han, L. Ji, A. Friedrich, I. Krummenacher, M. Moos, C. Lambert, H. Braunschweig, B. Rudin, H. Reiss, O. Tverskoy, F. Rominger, A. Dreuw, T. B. Marder, J. Freudenberg and U. H. F. Bunz
   Chem. Eur. J. 2022 , 28
6. Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission
   L. Ahrens, N. Wollscheid, J. Han, O. Kefer, F. Rominger, A. Roozbeh, J. Freudenberg, A. Dreuw, U. H. F. Bunz and T. Buckup
   J. Phys. Chem. B 2021 , 125 , 13235-13245
7. Ultrafast Singlet Fission in Rigid Azaarene Dimers with Negligible Orbital Overlap
   N. Alagna, J. L. P. Lustres, A. Roozbeh, J. Han, S. Hahn, F. J. Berger, J. Zaumseil, A. Dreuw, U. H. F. Bunz and T. Buckup
   J. Phys. Chem. B 2020 , 124 , 9163-9174
8. Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission
   J. Han, D. R. Rehn, T. Buckup and A. Dreuw
   J. Phys. Chem. A 2020 , 124 , 8446-8460
9. AFM-IR and IR-SNOM for the Characterization of Small Molecule Organic Semiconductors
   V. J. Rao, M. Matthiesen, K. P. Goetz, C. Huck, C. Yim, R. Siris, J. Han, S. Hahn, U. H. F. Bunz, A. Dreuw, G. S. Duesberg, A. Pucci and J. Zaumseil
   J. Phys. Chem. C 2020 , 124 , 5331-5344
10. Tailoring ultrafast singlet fission by structural modification of phenazinothiadiazoles
    N. Alagna, J. Han, J. Herz, J. L. Perez Lustres, S. Hahn, S. Koser, F. L. Geyer, S. Hahn, U. Bunz, A. Dreuw, T. Buckup and M. Motzkus
    EPJ Web Conf. 2019 , 205 , 09013
11. Stable Radical Cations of N,N′‐Diarylated Dihydrodiazapentacenes
    G. Xie, V. Brosius, J. Han, F. Rominger, A. Dreuw, J. Freudenberg and U. H. F. Bunz
    Chem. Eur. J. 2019 , 26 , 160-164
12. Singlet Fission in Tetraaza-TIPS-Pentacene Oligomers: From fs Excitation to μs Triplet Decay via the Biexcitonic State
    N. Alagna, J. L. Pérez Lustres, N. Wollscheid, Q. Luo, J. Han, A. Dreuw, F. L. Geyer, V. Brosius, U. H. F. Bunz, T. Buckup and M. Motzkus
    J. Phys. Chem. B 2019 , 123 , 10780-10793
13. Rapid multiple-quantum three-dimensional fluorescence spectroscopy disentangles quantum pathways
    S. Mueller, J. Lüttig, P. Malý, L. Ji, J. Han, M. Moos, T. B. Marder, U. H. F. Bunz, A. Dreuw, C. Lambert and T. Brixner
    Nat. Commun. 2019 , 10
14. Mono‐ and Dianion of a Bis(benzobuta)tetraazapentacene Derivative
    L. Ji, S. Hahn, P. Biegger, H. Reiss, J. Han, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Moos, J. Freudenberg, C. Lambert, A. Dreuw, T. B. Marder and U. H. F. Bunz
    Chem. Eur. J. 2019 , 25 , 9840-9845
15. Tailoring Ultrafast Singlet Fission by the Chemical Modification of Phenazinothiadiazoles
    N. Alagna, J. Han, N. Wollscheid, J. L. Perez Lustres, J. Herz, S. Hahn, S. Koser, F. Paulus, U. H. F. Bunz, A. Dreuw, T. Buckup and M. Motzkus
    J. Am. Chem. Soc. 2019 , 141 , 8834-8845
16. Bromination Improves the Electron Mobility of Tetraazapentacene
    H. Reiss, L. Ji, J. Han, S. Koser, O. Tverskoy, J. Freudenberg, F. Hinkel, M. Moos, A. Friedrich, I. Krummenacher, C. Lambert, H. Braunschweig, A. Dreuw, T. B. Marder and U. H. F. Bunz
    Angew. Chem. - Int. Ed. 2018 , 57 , 9543-9547
17. Preparation, Properties, and Structures of the Radical Anions and Dianions of Azapentacenes
    L. Ji, A. Friedrich, I. Krummenacher, A. Eichhorn, H. Braunschweig, M. Moos, S. Hahn, F. L. Geyer, O. Tverskoy, J. Han, C. Lambert, A. Dreuw, T. B. Marder and U. H. F. Bunz
    J. Am. Chem. Soc. 2017 , 139 , 15968-15976
18. The Radical Anion and Dianion of Tetraazapentacene
    L. Ji, M. Haehnel, I. Krummenacher, P. Biegger, F. L. Geyer, O. Tverskoy, M. Schaffroth, J. Han, A. Dreuw, T. B. Marder and U. H. F. Bunz
    Angew. Chem. - Int. Ed. 2016 , 55 , 10498-10501

duygu.tahaoğlu

Publications

manuel.brand

Publications

1. Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
   M. Brand, A. Dreuw, P. Norman and X. Li
   J. Chem. Theory Comput. 2023 , 20 , 103-113
2. Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
   D. R. Rehn, Z. Rinkevicius, M. F. Herbst, X. Li, M. Scheurer, M. Brand, A. L. Dempwolff, I. E. Brumboiu, T. Fransson, A. Dreuw and P. Norman
   WIREs Comput. Mol. Sci. 2021 , 11
3. VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
   Z. Rinkevicius, X. Li, O. Vahtras, K. Ahmadzadeh, M. Brand, M. Ringholm, N. H. List, M. Scheurer, M. Scott, A. Dreuw and P. Norman
   WIREs Comput. Mol. Sci. 2019 , 10

michael.herbst

Publications

chong.yang

Publications

1. Ultrafast dynamics of highly constrained azobenzene macrocycles
   C. Slavov, C. Yang, L. Schweighauser, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
   EPJ Web Conf. 2019 , 205 , 09002
2. Thiophenylazobenzene: An Alternative Photoisomerization Controlled by Lone‐Pair⋅⋅⋅π Interaction
   C. Slavov, C. Yang, A. H. Heindl, H. A. Wegner, A. Dreuw and J. Wachtveitl
   Angew. Chem. - Int. Ed. 2019 , 59 , 380-387
3. Cover Feature: Isomerization Dynamics of Electronically Coupled but Thermodynamically Decoupled Bisazobenzenes (ChemPhotoChem 6/2019)
   C. Boumrifak, C. Yang, S. Bellotto, H. A. Wegner, J. Wachtveitl, A. Dreuw and C. Slavov
   ChemPhotoChem 2019 , 3 , 263-263
4. Isomerization Dynamics of Electronically Coupled but Thermodynamically Decoupled Bisazobenzenes
   C. Boumrifak, C. Yang, S. Bellotto, H. A. Wegner, J. Wachtveitl, A. Dreuw and C. Slavov
   ChemPhotoChem 2019 , 3 , 411-417
5. Computational design of a molecular triple photoswitch for wavelength-selective control
   C. Yang, C. Slavov, H. A. Wegner, J. Wachtveitl and A. Dreuw
   Chem. Sci. 2018 , 9 , 8665-8672
6. Twist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene
   C. Slavov, C. Yang, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
   J. Phys. Chem. Lett. 2018 , 9 , 4776-4781
7. Ultrafast Excited‐State Deactivation Dynamics of Cyclotrisazobenzene—A Novel Type of UV‐B Absorber
   C. Slavov, C. Yang, L. Schweighauser, H. A. Wegner, A. Dreuw and J. Wachtveitl
   ChemPhysChem 2017 , 18 , 2137-2141
8. Evaluation of the restricted virtual space approximation in the algebraic‐diagrammatic construction scheme for the polarization propagator to speed‐up excited‐state calculations
   C. Yang and A. Dreuw
   J. Comput. Chem. 2017 , 38 , 1528-1537
9. Connectivity matters – ultrafast isomerization dynamics of bisazobenzene photoswitches
   C. Slavov, C. Yang, L. Schweighauser, C. Boumrifak, A. Dreuw, H. A. Wegner and J. Wachtveitl
   Phys. Chem. Chem. Phys. 2016 , 18 , 14795-14804
10. Ultrafast Isomerization Dynamics of Bisazobenzenes
    C. Slavov, C. Yang, L. Schweighauser, C. Boumrifak, A. Dreuw, H. Wegner and J. Wachtveitl
    International Conference on Ultrafast Phenomena 2016 , UTh3B.3

stefanie.mewes

Publications

jan.mewes

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy
   J. Ma, J. Mewes, K. T. Harris, T. M. Dore, D. L. Phillips and A. Dreuw
   Phys. Chem. Chem. Phys. 2017 , 19 , 1089-1096
3. On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
   J. Mewes, J. M. Herbert and A. Dreuw
   Phys. Chem. Chem. Phys. 2017 , 19 , 1644-1654
4. How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene‐Containing Oligoacenes: A Combined Experimental and Theoretical Investigation
   S. Kirschner, J. Mewes, M. Bolte, H. Lerner, A. Dreuw and M. Wagner
   Chem. Eur. J. 2017 , 23 , 5104-5116
5. Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations
   S. A. Mewes, J. Mewes, A. Dreuw and F. Plasser
   Phys. Chem. Chem. Phys. 2016 , 18 , 2548-2563
6. Excited-State Phase Control In Strong Laser Fields: From Fundamental To Complex Systems
   K. Meyer, Z. Liu, N. Müller, J. Mewes, A. Dreuw, T. Buckup, M. Motzkus and T. Pfeifer
   International Conference on Ultrafast Phenomena 2016 , UF2A.4
7. Signatures and control of strong-field dynamics in a complex system
   K. Meyer, Z. Liu, N. Müller, J. Mewes, A. Dreuw, T. Buckup, M. Motzkus and T. Pfeifer
   Proc. Natl. Acad. Sci. U.S.A. 2015 , 112 , 15613-15618
8. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
   Z. You, J. Mewes, A. Dreuw and J. M. Herbert
   J. Chem. Phys. 2015 , 143
9. Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
   J. Mewes, Z. You, M. Wormit, T. Kriesche, J. M. Herbert and A. Dreuw
   J. Phys. Chem. A 2015 , 119 , 5446-5464
10. On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory
    J. Mewes, V. Jovanović, C. M. Marian and A. Dreuw
    Phys. Chem. Chem. Phys. 2014 , 16 , 12393-12406
11. Mechanism of the Photoinduced Uncaging Reaction of Puromycin Protected by a 6-Nitroveratryloxycarbonyl Group
    J. Kohl-Landgraf, F. Buhr, D. Lefrancois, J. Mewes, H. Schwalbe, A. Dreuw and J. Wachtveitl
    J. Am. Chem. Soc. 2014 , 136 , 3430-3438
12. On the role of singlet versus triplet excited states in the uncaging of ortho -nitrobenzyl caged compounds
    J. Mewes and A. Dreuw
    Phys. Chem. Chem. Phys. 2013 , 15 , 6691-6698
13. Combined Theoretical and Experimental Investigation of the Photodecarboxylation of Nitrophenylacetates and Its Implications for the Design of Improved ortho-Nitrobenzylic Caging Groups
    J. Mewes, E. Pepler, J. Wachtveitl and A. Dreuw
    J. Phys. Chem. A 2012 , 116 , 11846-11862
14. Investigating the CO2 uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations
    K. Neumann, M. Verhoefen, J. Mewes, A. Dreuw and J. Wachtveitl
    Phys. Chem. Chem. Phys. 2011 , 13 , 17367
15. Molecular Mechanism of Uncaging CO₂ from Nitrophenylacetate Provides General Guidelines for Improved ortho‐Nitrobenzyl Cages
    J. Mewes, K. Neumann, M. Verhoefen, G. Wille, J. Wachtveitl and A. Dreuw
    ChemPhysChem 2011 , 12 , 2077-2080

mercedes.bohnwagner

Publications

1. DNA (6−4) Photolesion Repair Occurs in the Electronic Ground State of the TT Dinucleotide Dimer Radical Anion
   P. H. P. Harbach, J. Borowka, M. Bohnwagner and A. Dreuw
   J. Phys. Chem. Lett. 2010 , 1 , 2556-2560

tobias.setzer

Publications

1. Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs
   T. Setzer, P. Friederich, V. Meded, W. Wenzel, C. Lennartz and A. Dreuw
   ChemPhysChem 2018 , 19 , 2961-2966
2. Twist it! The acid-dependent isomerization of homoleptic carbenic iridium( iii ) complexes
   J. G. Osiak, T. Setzer, P. G. Jones, C. Lennartz, A. Dreuw, W. Kowalsky and H. Johannes
   Chem. Commun. 2017 , 53 , 3295-3298
3. A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer–fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs
   T. Setzer, C. Lennartz and A. Dreuw
   Dalton Trans. 2017 , 46 , 7194-7209

stefan.prager

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. An unconventional helical push-pull system for solar cells
   D. Dova, S. Cauteruccio, N. Manfredi, S. Prager, A. Dreuw, S. Arnaboldi, P. R. Mussini, E. Licandro and A. Abbotto
   Dyes Pigm. 2019 , 161 , 382-388
3. Helical push-pull systems for solar cells: Electrochemical, computational, photovoltaic and NMR data
   D. Dova, S. Cauteruccio, N. Manfredi, S. Prager, A. Dreuw, S. Arnaboldi, P. R. Mussini, E. Licandro and A. Abbotto
   Data Brief 2018 , 21 , 2339-2349
4. Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold
   A. Zech, N. Ricardi, S. Prager, A. Dreuw and T. A. Wesolowski
   J. Chem. Theory Comput. 2018 , 14 , 4028-4040
5. Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order
   S. Prager, A. Zech, T. A. Wesolowski and A. Dreuw
   J. Chem. Theory Comput. 2017 , 13 , 4711-4725
6. First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
   S. Prager, A. Zech, F. Aquilante, A. Dreuw and T. A. Wesolowski
   J. Chem. Phys. 2016 , 144
7. Tetrathia[7]helicene Phosphorus Derivatives: Experimental and Theoretical Investigations of Electronic Properties, and Preliminary Applications as Organocatalysts
   D. Dova, L. Viglianti, P. R. Mussini, S. Prager, A. Dreuw, A. Voituriez, E. Licandro and S. Cauteruccio
   Asian J. Org. Chem. 2016 , 5 , 537-549
8. Chiral Thiahelicene-Based Alkyl Phosphine–Borane Complexes: Synthesis, X-ray Characterization, and Theoretical and Experimental Investigations of Optical Properties
   D. Dova, S. Cauteruccio, S. Prager, A. Dreuw, C. Graiff and E. Licandro
   J. Org. Chem. 2015 , 80 , 3921-3928
9. Ultrafast C_Spiro–O Dissociation via a Conical Intersection Drives Spiropyran to Merocyanine Photoswitching
   S. Prager, I. Burghardt and A. Dreuw
   J. Phys. Chem. A 2014 , 118 , 1339-1349
10. Gold(I) Complexes of Tetrathiaheterohelicene Phosphanes
    S. Cauteruccio, A. Loos, A. Bossi, M. C. Blanco Jaimes, D. Dova, F. Rominger, S. Prager, A. Dreuw, E. Licandro and A. S. K. Hashmi
    Inorg. Chem. 2013 , 52 , 7995-8004

maximilian.krämer

Publications

1. The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in water
   K. Fletcher, M. Krämer, U. H. Bunz and A. Dreuw
   Chem. Phys. 2018 , 515 , 710-718
2. A Tethered Tolane: Twisting the Excited State
   Y. Kozhemyakin, M. Krämer, F. Rominger, A. Dreuw and U. H. F. Bunz
   Chem. Eur. J. 2018 , 24 , 15219-15222
3. Synthesis and Properties of Functional Twisted Tolanes
   Y. Kozhemyakin, A. Kretzschmar, M. Krämer, F. Rominger, A. Dreuw and U. H. F. Bunz
   Chem. Eur. J. 2017 , 23 , 9908-9918
4. Comprehensive Look at the Photochemistry of Tolane
   M. Krämer, U. H. F. Bunz and A. Dreuw
   J. Phys. Chem. A 2017 , 121 , 946-953
5. Bridged Tolanes: A Twisted Tale
   S. Menning, M. Krämer, A. Duckworth, F. Rominger, A. Beeby, A. Dreuw and U. H. F. Bunz
   J. Org. Chem. 2014 , 79 , 6571-6578
6. Twisted Tethered Tolanes: Unanticipated Long-Lived Phosphorescence at 77 K
   S. Menning, M. Krämer, B. A. Coombs, F. Rominger, A. Beeby, A. Dreuw and U. H. F. Bunz
   J. Am. Chem. Soc. 2013 , 135 , 2160-2163
7. The Nature of Hydrogen Bonds in Cytidine⋅⋅⋅H⁺⋅⋅⋅Cytidine DNA Base Pairs
   A. L. Lieblein, M. Krämer, A. Dreuw, B. Fürtig and H. Schwalbe
   Angew. Chem. - Int. Ed. 2012 , 51 , 4067-4070

daniel.lefrancois

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations
   S. Pusch, A. Tröster, D. Lefrancois, P. Farahani, A. Dreuw, T. Bach and T. Opatz
   J. Org. Chem. 2018 , 83 , 964-972
3. Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
   H. Gustmann, D. Lefrancois, A. J. Reuss, D. B. Gophane, M. Braun, A. Dreuw, S. T. Sigurdsson and J. Wachtveitl
   Phys. Chem. Chem. Phys. 2017 , 19 , 26255-26264
4. The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S₁/S₀ Conical Intersections
   D. Lefrancois, D. Tuna, T. J. Martínez and A. Dreuw
   J. Chem. Theory Comput. 2017 , 13 , 4436-4441
5. Theoretical study of the initial non-radiative 1 B → 2 A transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics
   A. Komainda, D. Lefrancois, A. Dreuw and H. Köppel
   Chem. Phys. 2017 , 482 , 27-38
6. Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
   D. Lefrancois, D. R. Rehn and A. Dreuw
   J. Chem. Phys. 2016 , 145
7. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model
   D. Tuna, D. Lefrancois, Ł. Wolański, S. Gozem, I. Schapiro, T. Andruniów, A. Dreuw and M. Olivucci
   J. Chem. Theory Comput. 2015 , 11 , 5758-5781
8. Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
   D. Lefrancois, M. Wormit and A. Dreuw
   J. Chem. Phys. 2015 , 143
9. Mechanism of the Photoinduced Uncaging Reaction of Puromycin Protected by a 6-Nitroveratryloxycarbonyl Group
   J. Kohl-Landgraf, F. Buhr, D. Lefrancois, J. Mewes, H. Schwalbe, A. Dreuw and J. Wachtveitl
   J. Am. Chem. Soc. 2014 , 136 , 3430-3438

georg.ebert

Publications

tim.stauch

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. The rupture mechanism of rubredoxin is more complex than previously thought
   M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
   Chem. Sci. 2020 , 11 , 6036-6044
3. Modeling Molecules under Pressure with Gaussian Potentials
   M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon and T. Stauch
   J. Chem. Theory Comput. 2020 , 17 , 583-597
4. Modeling Molecules Under Pressure with Gaussian Potentials
   M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon and T. Stauch
   ChemRxiv 2020
5. The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks
   M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
   ChemRxiv 2020
6. The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks
   M. Scheurer, A. Dreuw, M. Head-Gordon and T. Stauch
   ChemRxiv 2020
7. Ultrafast dynamics of highly constrained azobenzene macrocycles
   C. Slavov, C. Yang, L. Schweighauser, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
   EPJ Web Conf. 2019 , 205 , 09002
8. Twist and Return−Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene
   C. Slavov, C. Yang, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw and J. Wachtveitl
   J. Phys. Chem. Lett. 2018 , 9 , 4776-4781
9. Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture
   T. Stauch and A. Dreuw
   Chem. Sci. 2017 , 8 , 5567-5575
10. Quantum Chemical Strain Analysis For Mechanochemical Processes
    T. Stauch and A. Dreuw
    Acc. Chem. Res. 2017 , 50 , 1041-1048
11. Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating
    T. Stauch and A. Dreuw
    Phys. Chem. Chem. Phys. 2016 , 18 , 15848-15853
12. Response to Comment on T. Stauch, A. Dreuw, “Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating”, Phys. Chem. Chem. Phys., 2016, 18 , 15848
    T. Stauch and A. Dreuw
    Phys. Chem. Chem. Phys. 2016 , 18 , 26994-26997
13. Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis
    T. Stauch and A. Dreuw
    Chem. Rev. 2016 , 116 , 14137-14180
14. Can Strained Hydrocarbons Be “Forced” To Be Stable?
    T. Stauch, B. Günther and A. Dreuw
    J. Phys. Chem. A 2016 , 120 , 7198-7204
15. Rational design of improved dienophiles for in vivo tetrazine-trans-cyclooctene ligation
    T. Stauch, J. F. Scholtes and A. Dreuw
    Chem. Phys. Lett. 2016 , 654 , 6-8
16. Spectroscopic Monitoring of Mechanical Forces during Protein Folding by using Molecular Force Probes
    T. Stauch, M. T. Hoffmann and A. Dreuw
    ChemPhysChem 2016 , 17 , 1486-1492
17. Predicting the Efficiency of Photoswitches Using Force Analysis
    T. Stauch and A. Dreuw
    J. Phys. Chem. Lett. 2016 , 7 , 1298-1302
18. Knots “Choke Off” Polymers upon Stretching
    T. Stauch and A. Dreuw
    Angew. Chem. - Int. Ed. 2015 , 55 , 811-814
19. On the use of different coordinate systems in mechanochemical force analyses
    T. Stauch and A. Dreuw
    J. Chem. Phys. 2015 , 143
20. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules
    T. Stauch and A. Dreuw
    J. Chem. Phys. 2014 , 140
21. Force–Spectrum Relations for Molecular Optical Force Probes
    T. Stauch and A. Dreuw
    Angew. Chem. - Int. Ed. 2014 , 53 , 2759-2761

jan.wenzel

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays
   T. Miteva, N. V. Kryzhevoi, N. Sisourat, C. Nicolas, W. Pokapanich, T. Saisopa, P. Songsiriritthigul, Y. Rattanachai, A. Dreuw, J. Wenzel, J. Palaudoux, G. Öhrwall, R. Püttner, L. S. Cederbaum, J. Rueff and D. Céolin
   J. Phys. Chem. Lett. 2018 , 9 , 4457-4462
3. X-Ray absorption spectra of microsolvated metal cations
   T. Miteva, J. Wenzel, S. Klaiman, A. Dreuw and K. Gokhberg
   Phys. Chem. Chem. Phys. 2016 , 18 , 16671-16681
4. Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene
   N. A. Schmidt, J. Wenzel, A. Dreuw, R. H. Fink and W. Hieringer
   J. Chem. Phys. 2016 , 145
5. Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach
   J. Wenzel and A. Dreuw
   J. Chem. Theory Comput. 2016 , 12 , 1314-1330
6. Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
   F. Plasser, B. Thomitzni, S. A. Bäppler, J. Wenzel, D. R. Rehn, M. Wormit and A. Dreuw
   J. Comput. Chem. 2015 , 36 , 1609-1620
7. Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
   J. Wenzel, A. Holzer, M. Wormit and A. Dreuw
   J. Chem. Phys. 2015 , 142
8. Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
   J. Wenzel, M. Wormit and A. Dreuw
   J. Chem. Theory Comput. 2014 , 10 , 4583-4598
9. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
   Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. Hanson-Heine, P. H. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. D. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y. Su, A. J. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. Gill and M. Head-Gordon
   Mol. Phys. 2014 , 113 , 184-215
10. Calculating core‐level excitations and x‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization propagator
    J. Wenzel, M. Wormit and A. Dreuw
    J. Comput. Chem. 2014 , 35 , 1900-1915
11. Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
    M. Wormit, D. R. Rehn, P. H. Harbach, J. Wenzel, C. M. Krauter, E. Epifanovsky and A. Dreuw
    Mol. Phys. 2014 , 112 , 774-784
12. Charge and energy transfer in a bithiophene perylenediimide based donor–acceptor–donor system for use in organic photovoltaics
    J. Wenzel, A. Dreuw and I. Burghardt
    Phys. Chem. Chem. Phys. 2013 , 15 , 11704

katharyn.fletcher

Publications

1. The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in water
   K. Fletcher, M. Krämer, U. H. Bunz and A. Dreuw
   Chem. Phys. 2018 , 515 , 710-718
2. Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction
   K. Fletcher, U. H. F. Bunz and A. Dreuw
   ChemPhysChem 2016 , 17 , 2650-2653
3. Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101
   K. Fletcher, A. Dreuw and S. Faraji
   Comput. Theo. Chem. 2014 , 1040-1041 , 177-185
4. Detection of Amines with Extended Distyrylbenzenes by Strip Assays
   J. Kumpf, J. Freudenberg, K. Fletcher, A. Dreuw and U. H. F. Bunz
   J. Org. Chem. 2014 , 79 , 6634-6645

matthias.schneider

Publications

1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
   E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y. Li, J. Liang, M. Liebenthal, H. Lin, Y. Lin, F. Liu, K. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince, R. A. DiStasio, A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C. Hsu, T. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert and A. I. Krylov
   J. Chem. Phys. 2021 , 155
2. Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
   A. L. Dempwolff, M. Schneider, M. Hodecker and A. Dreuw
   J. Chem. Phys. 2019 , 150
3. The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene
   I. Powis, D. M. P. Holland, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Schneider, D. Y. Soshnikov, A. Dreuw and A. B. Trofimov
   J. Chem. Phys. 2015 , 143
4. A fresh look at the photoelectron spectrum of bromobenzene: A third-order non-Dyson electron propagator study
   M. Schneider, D. Y. Soshnikov, D. M. P. Holland, I. Powis, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Wormit, A. Dreuw and A. B. Trofimov
   J. Chem. Phys. 2015 , 143
5. Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH^– in DNA Photolyases
   P. H. P. Harbach, M. Schneider, S. Faraji and A. Dreuw
   J. Phys. Chem. Lett. 2013 , 4 , 943-949
6. The Molecular Mechanism of Photochromism in Photo-Enolizable Quinoline and Napthyridine Derivatives
   S. Knippenberg, M. Schneider, P. Mangal and A. Dreuw
   J. Phys. Chem. A 2012 , 116 , 12321-12329

14731
letao.huang
3/228

Publications

1. Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs
   H. J. Brockmann, L. Huang, F. Hainer, D. Galindo, A. Jocic, J. Han, M. Kivala, A. Dreuw and T. Buckup
   J. Phys. Chem. B 2025 , 129 , 3207-3215

alexander.zobeley

Publications

anna.lena.fertig

Publications

theofilos.dimitrakopoulos

Publications

sonya.hoehne

Publications

Publications

rouven.maier

Publications

1. Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
   R. Maier, M. Bauer and A. Dreuw
   J. Chem. Phys. 2023 , 159

felix.zeller

Publications

andreas.fink

Publications

1. Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order
   D. R. Rehn, A. Fink, A. L. Dempwolff and A. Dreuw
   J. Phys. Chem. A 2024 , 128 , 8795-8802

lukas.petersen

Publications

sina.ziegler

Publications

alexander.paul

Publications

ivona.bravić

Publications

nico.spiller

Publications