Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy

Thomas Jagau

Thomas Jagau, Dr. rer. nat.
Room: B5.015
Phone: +49 89 2180-72437
E-Mail: thomas-christian.jagau[at]
Curriculum Vitae Publications Talks Teaching

Curriculum Vitae

Bibliographical information

Name Thomas-Christian Jagau
Place of birth Frankfurt am Main

Academic Background

10/2015- Habilitand and Emmy Noether research group leader, Universität München, topic: "Non-Hermitian quantum mechanics in electronic-structure theory"
08/2013-09/2015 Postdoctoral work, University of Southern California, topic: "Treatment of molecular resonance states using equation-of-motion coupled-cluster theory", supervisor: Anna I. Krylov
02/2012-06/2012 Visiting researcher, Universitetet i Tromsø, topic: "Towards higher analytic derivatives in coupled-cluster theory", supervisor: Kenneth Ruud
12/2009-04/2013 Ph.D. in theoretical chemistry, Universität Mainz, thesis: "Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory", supervisor: Jürgen Gauß
05/2008-10/2008 Visiting researcher, University of South Carolina, topic: "Crystal growth of complex oxides using high-temperature solutions", supervisor: Hans-Conrad zur Loye
10/2004-09/2009 Study of chemistry, Universität Mainz, diploma thesis: "Analytic-derivative techniques for multideterminantal approaches", supervisor: Jürgen Gauß
06/2004 Abitur, Heinrich-von-Gagern-Gymnasium, Frankfurt am Main


25. J. Lyle, T.-C. Jagau, R. Mabbs: Spectroscopy of temporary anion states: Renner-Teller coupling and electronic autodetachment in copper difluoride anion, Faraday Discuss., submitted (2018).
24. S. Gulania, T.-C. Jagau, A.I. Krylov: EOM-CC guide for Fock space travel: The C2 edition, Faraday Discuss., accepted (2018).
23. Z. Benda, T.-C. Jagau: Locating exceptional points on multi-dimensional complex-valued potential energy surfaces, J. Phys. Chem. Lett. 9, 6978-6984 (2018).
22. J. Lyle, S. R. Chandramoulee, J. Hamilton, B. Traylor, T. Guasco, T.-C. Jagau, R. Mabbs: Characterization of the vibrational properties of copper difluoride anion and neutral ground states via direct and indirect photodetachment spectroscopy, J. Chem. Phys. 149, 084302/1-8 (2018).
21. Z. Benda, T.-C. Jagau: Understanding processes following resonant electron attachment: Minimum-energy crossing points between anionic and neutral potential energy surfaces, J. Chem. Theory Comput. 14, 4216-4223 (2018).
20. T.-C. Jagau: Coupled-cluster treatment of molecular strong-field ionization, J. Chem. Phys. 148, 204102/1-9 (2018).
19. Z. Benda, K. Rickmeyer, T.-C. Jagau: Structure optimization of temporary anions, J. Chem. Theory Comput. 14, 3468-3478 (2018).
18. T.-C. Jagau: Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions, J. Chem. Phys. 148, 024104/1-9 (2018).
17. Z. Benda, T.-C. Jagau: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method, J. Chem. Phys. 146, 031101/1-5 (2017).
16. T.-C. Jagau, K. B. Bravaya, A. I. Krylov: Extending quantum chemistry of bound states to electronic resonances, Annu. Rev. Phys. Chem. 68, 525-553 (2017).
15. T.-C. Jagau: Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory, J. Chem. Phys. 145, 204115/1-14 (2016).
14. T.-C. Jagau, A. I. Krylov: Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments, J. Chem. Phys. 144, 054113/1-10 (2016).
13. T.-C. Jagau, D. B. Dao, N. S. Holtgrewe, A. I. Krylov, R. Mabbs: Same but different: Dipole-stabilized shape resonances in CuF- and AgF-, J. Phys. Chem. Lett. 6, 2786-2793 (2015).
12. Y. Shao et al., Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Mol. Phys. 113, 184-215 (2015).
11. T.-C. Jagau, A. I. Krylov: Complex absorbing potential equation-of-motion coupled-cluster method yields smooth and internally consistent potential energy surfaces and lifetimes for molecular resonances, J. Phys. Chem. Lett. 5, 3078-3085 (2014).
10. D. Zuev, T.-C. Jagau, K. B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon, A. I. Krylov: Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks, J. Chem. Phys. 141, 024102/1-19 (2014).
9. T.-C. Jagau, D. Zuev, K. B. Bravaya, E. Epifanovsky, A. I. Krylov: A fresh look at resonances and complex absorbing potentials: Density matrix-based approach, J. Phys. Chem. Lett. 5, 310-315 (2014).
8. T.-C. Jagau, J. Gauss, K. Ruud: Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory, J. Chem. Phys. 139, 154106/1-8 (2013).
7. A. Köhn, M. Hanauer, L. A. Mück, T.-C. Jagau, J. Gauss: State-specific multireference coupled-cluster theory, WIREs Comput. Mol. Sci. 3, 176-197 (2013).
6. T.-C. Jagau, J. Gauss: Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies, J. Chem. Phys. 137, 044116/1-16 (2012).
5. T.-C. Jagau, J. Gauss: Linear-response theory for Mukherjee's multireference coupled-cluster method: Static and dynamic polarizabilities, J. Chem. Phys. 137, 044115/1-14 (2012).
4. T.-C. Jagau, J. Gauss: Ground and excited state geometries via Mukherjee's multireference coupled-cluster method, Chem. Phys. 401, 73-87 (2012).
3. T.-C. Jagau, E. Prochnow, F. A. Evangelista, J. Gauss: Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent field orbitals, J. Chem. Phys. 132, 144110/1-9 (2010).
2. T.-C. Jagau, I. P. Roof, M. D. Smith, H.-C. zur Loye: Crystal growth, structural properties and photophysical characterization of Ln4Na2K2M2O13 (M=Nb, Ta; Ln=Nd, Sm, Eu, Gd), Inorg. Chem. 48, 8220-8226 (2009).
1. I. P. Roof, T.-C. Jagau, W. G. Zeier, M. D. Smith, H.-C. zur Loye: Crystal growth of a new series of complex niobates, LnKNaNbO5 (Ln=La, Pr, Nd, Sm, Eu, Gd, and Tb): structural properties and photoluminescence, Chem. Mater. 21, 1955-1961 (2009).

Conference Talks

09/2018 54th Symposium on Theoretical Chemistry, Halle, Germany
06/2018 Atoms, Molecules, and Materials in Extreme Environments, Oslo, Norway
04/2018 ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments, Trieste, Italy
04/2018 3rd International Workshop on Dissociative Electron Attachment, Prague, Czech Republic
11/2017 Isaiah Shavitt Workshop on "Quantum Mechanics in Chemistry", Technion Haifa, Israel
08/2017 2nd Symposium on "New Developments in Coupled-Cluster Theory", Telluride, CO, USA
07/2017 2nd Symposium on "Advances in Theory of Electronic Resonances", Telluride, CO, USA
05/2017 20th Steinheimer Gespräche, Wiesbaden, Germany
05/2017 116th General Assembly of the German Bunsen Society, Kaiserslautern, Germany
02/2017 57th Sanibel Symposium, St. Simons, GA, USA
01/2017 Munich Theory Workshop, Garching, Germany
09/2016 52nd Symposium on Theoretical Chemistry, Bochum, Germany
07/2016 9th Congress of the International Society for Theoretical Chemical Physics, Grand Forks, ND, USA
07/2016 Undergraduate Research Conference on Molecular Sciences 2016, Irsee, Germany
03/2016 251st ACS National Meeting and Exposition, San Diego, CA, USA
08/2015 250th ACS National Meeting and Exposition, Boston, MA, USA
08/2015 1st Symposium on "New Developments in Coupled-Cluster Theory", Telluride, CO, USA
07/2015 1st Symposium on "Advances in Theory of Electronic Resonances", Telluride, CO, USA
02/2015 55th Sanibel Symposium, St. Simons, GA, USA
10/2012 48th Symposium on Theoretical Chemistry, Karlsruhe, Germany
07/2012 Symposium on "Coupled-Cluster Theory and Related Techniques", Boulder, CO, USA

Scholarships and Awards

12/2018 Young Investigator Award, Römer Foundation, Universität München
11/2017- Emmy Noether Fellowship, Deutsche Forschungsgemeinschaft
03/2016 LMU Excellent Travel Grant, Universität München
10/2015-10/2017 Liebig Fellowship, Verband der Chemischen Industrie
04/2015 Arthur Adamson Postdoctoral Recognition Award, University of Southern California
09/2013-08/2015 Feodor Lynen Fellowship, Alexander von Humboldt Foundation
06/2013 Poster Award, 7th Molecular Quantum Mechanics
03/2010 Adolf Todt Award, Universität Mainz