Dr. Sebastian Mai

University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

sebastian.mai(at)univie.ac.at
+43 1 4277 52753

Focus Area
I am part of the development team of our ab initio molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings). This code allows to study ultra-fast reactions including light-matter interaction and relativistic effects (primarily Spin-Orbit coupling) using on-the-fly molecular dynamics, opening up the possibility to treat intersystem crossing in systems with a large number of degrees of freedom.
Recently, the SHARC package was released on sharc-md.org.

Furthermore, the code is actively used to study the photophysics of DNA nucleobase analogues within the FWF Project P25827.

Awards & Prizes
  • Winner of a poster prize, STC2014

Publications
  1. F. Peccati, S. Mai, L. González
    Insights into the Deactivation of 5-Bromouracil after UV Excitation
    Phil. Trans. R. Soc. A, 2017, Vol. 375
  2. S. Mai, B. Ashwood, P. Marquetand, C. E. Crespo-Hernández, L. González
    Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
    J. Phys. Chem. B, 2017, Vol. 121, pp. 5187-5196
  3. S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie
    Molecular oxygen observed by direct photoproduction from carbon dioxide
    Phys. Rev. A, 2017, Vol. 95, pp. 011404
  4. P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González
    Challenges in Simulating Light-Induced Processes in DNA
    Molecules, 2017, Vol. 22, pp. 49
  5. J. A. Sanchez-Rodriguez, A. Mohamadzade, S. Mai, B. Ashwood, M. Pollum, P. Marquetand, L. González, C. E. Crespo-Hernández, S. Ullrich
    2-Thiouracil Intersystem Crossing Photodynamics Studied By Wavelength-Dependent Photoelectron And Transient Absorption Spectroscopies
    Phys. Chem. Chem. Phys., 2017, Vol. 22, in press. DOI:10.1039/C7CP02258A
  6. A. C. Borin, S. Mai, P. Marquetand, L. González
    Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
    Phys. Chem. Chem. Phys., 2017, Vol. 19, pp. 5888–5894
  7. S. Mai, P. Marquetand, L. González
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    J. Phys. Chem. Lett., 2016, Vol. 7, pp. 1978-1983
  8. S. Mai, M. Richter, P. Marquetand, L. González
    The DNA Nucleobase Thymine in Motion — Intersystem Crossing Simulated with Surface Hopping
    Chem. Phys., 2016, Vol. 7, pp. in press
  9. S. Mai, M. Pollum, L. Martínez-Fernández, N. Dunn, P. Marquetand, I. Corral, C. E. Crespo-Hernández, L. González
    The Origin of Efficient Triplet State Population in Sulfur-Substituted Nucleobases
    Nat. Commun., 2016, Vol. 7, pp. 13077
  10. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra
    Sci. Rep., 2016, Vol. 6, pp. 35522
  11. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil
    J. Chem. Phys., 2016, Vol. 144, pp. 074303
  12. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. G. Delcey, R. Lindh, L. González, A. Monari
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
    J. Phys. Chem. Lett., 2016, Vol. 7, pp. 622-626
  13. H. Yu, J. A. Sánchez-Rodríguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich
    Internal Conversion And Intersystem Crossing Pathways In UV Isolated Uracils And Their Implications In Prebiotic Chemistry Excited,
    Phys. Chem. Chem. Phys., 2016, Vol. 18, pp. 20168-20176
  14. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González
    Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
    J. Chem. Theory Comput., 2016, Vol. 12, pp. 1207
  15. S. Mai, P. Marquetand, L. González
    A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
    J. Phys. Chem. A, 2015, Vol. 12, pp. DOI: 10.1021/acs.jpca.5b06639
  16. S. Mai, P. Marquetand, L. González
    A general method to describe intersystem crossing dynamics in trajectory surface hopping
    Int. J. Quantum Chem., 2015, Vol. 115, pp. 1215
  17. S. Mai, M. Richter, P. Marquetand, L. González
    Ultrafast Intersystem Crossing in SO2 and Nucleobases
    Int. J. Quantum Chem., 2015, Vol. 162, pp. 509-513
  18. C. E. Crespo-Hernández, L. Martínez-Fernández, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral
    Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
    J. Am. Chem. Soc., 2015, Vol. 137, pp. 4368-4381
  19. S. Mai, T. Müller, P. Marquetand, F. Plasser, H. Lischka, L. González
    Perturbational Treatment of Spin-Orbit Coupling for Generally Applicable High-Level Multi-Reference Methods
    J. Chem. Phys., 2014, Vol. 141, pp. 074105
  20. S. Mai, P. Marquetand, L. González
    Non-Adiabatic Dynamics in SO2: II. The Role of Triplet States Studied by Surface-Hopping Simulations
    J. Chem. Phys., 2014, Vol. 140, pp. 204302
  21. S. Mai, M. Richter, P. Marquetand, L. González
    Excitation of Nucleobases from a Computational Perspective II: Dynamics
    J. Chem. Phys., 2014, Vol. 355, pp. 99-153
  22. M. Richter, S. Mai, P. Marquetand, L. González
    Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
    Phys. Chem. Chem. Phys., 2014, Vol. 16, pp. 24423
  23. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González
    Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
    ChemPhysChem, 2013, Vol. 14, pp. 2920-2931
  24. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Görls, S. Sinn, M. Thomas, S. Mai, J. Popp, B. Dietzek, L. González, U. S. Schubert
    Ruthenium(II) Photosensitizers of Tridentate Click-Derived Cyclometalating Ligands: A Joint Experimental and Computational Study
    Chem. Eur. J., 2012, Vol. 18, pp. 4010–4025