 | Dr. Patrick Zobel University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria jan.patrick.zobel@univie.ac.at +43 1 4277 52757 Google Scholar: pMw2MdkAAAAJ |
| Focus Area |
| We study the ultrafast excited-state dynamics of small aromatic molecules containing nitro groups. These molecules constitute widespread environmental pollutants and exhibit quite unexpected physical properties upon photoactivation. They can undergo a process called intersystem crossing on a time scale of hundreds of femtoseconds making them very efficient photosensitizers. The ultrafast nature of this process may not readily be explained by common quantum-chemical models, thus giving a fundamental character to this study on its own. |
| Awards & Prizes |
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| News |
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| Publications |
Bifurcation of Excited-state Population leads to anti-Kasha Luminescence in a Disulfide-decorated Organometallic Rhenium Photosensitizer J. Am. Chem. Soc. 146, 11272–11288, (2024), DOI: 10.1021/jacs.4c00548 J. Franz, M. Oelschlegel, J. P. Zobel, S. Hua, J. Borter, L. Schmid, G. Morselli, O. Wenger, D. Schwarzer, F. Meyer, L. González Computational Screening of Photodynamics of Transition-Metal Complexes Chemrxiv , , (2023), DOI: 10.26434/chemrxiv-2023-mbh7p 25. N. Singer, K. Schloegl, J. P. Zobel, M. Mihovilovic, L. González Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch J. Phys. Chem. Lett. 14, 8956–8961, (2023), DOI: 10.1021/acs.jpclett.3c01785 24. G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry J. Chem. Theory Comput. 19, 6933-6991, (2023), DOI: 10.1021/acs.jctc.3c00182 G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R.
Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N.
F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P.
Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M.
Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D.
Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh Efficient Reverse Intersystem Crossing in Carbene-Copper-Amide TADF Emitters via an Intermediate Triplet State Angew. Chem. Int. Ed. 62, e202217620, (2023), DOI: 10.1002/anie.202217620 J. P. Zobel, A. Wernbacher, L. González Photodynamics of the Molecular Ruby [Cr(ddpd)2]3+ Molecules 28, 1668, (2023), DOI: 10.3390/molecules28041668 This article is part of the special issue: Can Range-Separated Functionals be Optimally Tuned to Predict Spectra and Excited State Dynamics in Photoactive Iron Complexes? Chem. Sci. 14, 1491-1502 , (2023), DOI: 10.1039/D2SC05839A O. Bokareva, J. P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, L. González, O. Kühn, S. Bokarev, Peri-Acenoacene Ribbons with Zig-Zag BN-Doped Peripheries J. Am. Chem. Soc. 144, 21470–21484, (2022), DOI: 10.1021/jacs.2c06803 19. A. Kędziorski, J. P. Zobel, M. Krośnicki, J. Koperski Rydberg states of ZnAr complex Mol. Phys. 120, e2073282, (2022), DOI: 10.1080/00268976.2022.2073282 18. E. D. Larsson, J. P. Zobel, V. Veryazov Benchmarking ANO-R Basis Set for Multiconfigurational Calculations Electron. Struct. 4, 014009, (2022), DOI: 10.1088/2516-1075/ac54c4 17. J. P. Zobel, M. Heindl, F. Plasser, S. Mai, L. González Surface Hopping Dynamics on Vibronic Coupling Models Acc. Chem. Res. 54, 3760-3771, (2021), DOI: 10.1021/acs.accounts.1c00485 16. J. P. Zobel, L. González The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes J. Am. Chem. Soc. Au. 1, 1116-1140, (2021), DOI: 10.1021/jacsau.1c00252 J. P. Zobel, L. González
Cover Image: Ultrafast and Long-time Excited State Kinetics of an NIR-Emissive Vanadium(III) Complex II. Elucidating Triplet-to-Singlet Excited-State Dynamics Chem. Sci. 12, 10791-10801, (2021), DOI: 10.1039/D1SC02149D This article is part of the themed collection: Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer Inorg. Chem. 59, 14666-14678, (2020), DOI: 10.1021/acs.inorgchem.0c02147 13. J. Dudek, A. Kedziorski, J. P. Zobel, M. Krosnicki, T. Urbanczyk, K. Puczka, J. Koperski Bound-free and bound-bound multichannel emission spectra from selectively excited Rydberg states in the ZnAr and CdAr van der Waals complexes J. Mol. Struct. 1222, 128840, (2020), DOI: 10.1016/j.molstruc.2020.128840 12. J. P. Zobel, P.-O. Widmark, V. Veryazov The ANO-R Basis Set J. Chem. Theory Comput. 16, 278-294, (2020), DOI: 10.1021/acs.jctc.9b00873 11. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesolowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, R. Lindh OpenMolcas: From Source Code to Insight J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532 I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale ChemPhotoChem 3, 833-845, (2019), DOI: 10.1002/cptc.201900108 9. J. P. Zobel, J. J. Nogueira, L. González Finite-Temperature Wigner Phase-Space Sampling and Temperature Effects on the Excited-State Dynamics of 2-Nitronaphthalene Phys. Chem. Chem. Phys. 21, 13906-13915, (2019), DOI: 10.1039/C8CP03273D 8. P.-O. Widmark, J. P. Zobel, V. P. Vysotskiy, T. Tsuchiya, V. Veryazov New Compact Density Matrix Averaged ANO Basis Sets for Relativistic Calculations J. Chem. Phys. 149, 194102, (2018), DOI: 10.1063/1.5047280 7. J. P. Zobel, M. Heindl, J. J. Nogueira, L. González Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene J. Chem. Theory Comput. 14, 3205-3217, (2018), DOI: 10.1021/acs.jctc.8b00198 6. J. P. Zobel, J. J. Nogueira, L. González The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene Chem. Eur. J. 24, 5379-5387, (2018), DOI: 10.1002/chem.201705854 5. J. P. Zobel, J. J. Nogueira, L. González The IPEA Dilemma in CASPT2 Chem. Sci. 8, 1482-1499, (2017), DOI: 10.1039/C6SC03759C 4. J. P. Zobel, J. J. Nogueira, L. González Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion J. Phys. Chem. Lett. 6, 3006-3011, (2015), DOI: 10.1021/acs.jpclett.5b00990 3. J. P. Zobel, N. V. Kryzhevoi, M. Pernpointner Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters J. Chem. Phys. 140, 161103, (2014), DOI: 10.1063/1.4873134 2. M. Pernpointner, J. P. Zobel, E. Faßhauer, A. N. Sil Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane Chem. Phys. 407, 39-45, (2012), DOI: 10.1016/j.chemphys.2012.08.015 1. M. Pernpointner, J. P. Zobel, N. V. Kryzhevoi Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method Phys. Rev. A 85, 012505, (2012), DOI: 10.1103/PhysRevA.85.012505 |