 | Dr. Sebastian Mai University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria sebastian.mai@univie.ac.at |
| Focus Area |
| I am working within the scope of the Transregio Collaborative Research Center TRR234 (Catalight) on the computational characterization of manganese-vanadium clusters for light-driven water oxidation catalysis. I am also part of the development team of our ab initio excited-state molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings), available from our homepage http://sharc-md.org |
| Awards & Prizes |
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| News |
| Publications |
Surface hopping molecular dynamics in: Quantum Chemistry and Dynamics of Excited States: Methods and Applications, (Eds.: L. González, R. Lindh) Wiley, (in press), (2020) 45. L. M. Ibele, P. A. Sanchez-Murcia, S. Mai, J. J. Nogueira, L. González Excimer Intermediates en Route to Long-Lived Charge-Transfer States in Single-Stranded Adenine DNA as Revealed by Nonadiabatic Dynamics J. Phys. Chem. Lett. 11, 7483-7488, (2020), DOI: 10.1021/acs.jpclett.0c02193 44. Y. Shu, L. Zhang, S. Mai, S. Sun, L. González, D. Truhlar Implementation of Coherent Switching with Decay of Mixing into the SHARC program J. Chem. Theory Comput. 16, 3464-3475, (2020), DOI: 10.1021/acs.jctc.0c00112 43. S. Mai, L. González Molecular Photochemistry: Recent Developments in Theory Angew. Chem. Int. Ed. 59, 2-17, (2020), DOI: 10.1002/anie.201916381 S. Mai, L. González Competing Ultrafast Photoinduced Electron Transfer and Intersystem Crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomona aeruginosa azurin: A Nonadiabatic Dynamics Study Theor. Chem. Acc. 139, 65, (2020), DOI: 10.1007/s00214-020-2555-6 41. P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. Ernst, L. González, M. Koch Revealing ultrafast population transfer between nearly degenerated electronic states J. Phys. Chem. Lett. 11, 1443-1449, (2020), DOI: 10.1021/acs.jpclett.9b03462 40. S. Mai, L. González Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses J. Chem. Phys. 151, 244115, (2019), DOI: 10.1063/1.5129335 S. Mai, L. González Unconventional two-step spin relaxation dynamics of [Re(CO)3(im)(phen)]+ in aqueous solution Chem. Sci. 10, 10405-10411, (2019), DOI: 10.1039/C9SC03671G 38. J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand Machine learning enables long time scale molecular photodynamics simulations Chem. Sci. 10, 8100-8107, (2019), DOI: 10.1039/C9SC01742A J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes J. Chem. Theory Comput. 15, 5031-5045, (2019), DOI: 10.1021/acs.jctc.9b00525 F. Plasser, S. Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. González 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 The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde J. Chem. Theory Comput. 15, 3470-3480, (2019), DOI: 10.1021/acs.jctc.9b00282 34. S. Mai, A. P. Wolf, L. González Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable J. Chem. Theory Comput. 15, 3730-3742, (2019), DOI: 10.1021/acs.jctc.9b00208 33. F. Plasser, S. Gómez, M. Menger, S. Mai, L. González Highly efficient surface hopping dynamics using a linear vibronic coupling model Phys. Chem. Chem. Phys. 21, 57-69, (2019), DOI: 10.1039/C8CP05662E 32. S. Mai, A. Mohamadzade, P. Marquetand, L. González, S. Ullrich Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil Molecules 23, 2836, (2018), DOI: 10.3390/molecules23112836 31. S. Mai, P. Marquetand, L. González Nonadiabatic dynamics: The SHARC approach Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1370, (2018), DOI: 10.1002/wcms.1370 30. S. Mai, H. Gattuso, A. Monari, L. González Novel molecular-dynamics-based protocols for phase space sampling in complex systems Frontiers in Chem. 6, 495, (2018), DOI: 10.3389/fchem.2018.00495 29. S. Mai, F. Plasser, P. Marquetand, L. González "General trajectory surface hopping method for ultrafast nonadiabatic dynamics" in F. Lépine, M. J. J. Vrakking (Eds): Attosecond Molecular Dynamics RSC Theoretical and Computational Chemistry Series , , (2018), DOI: 10.1039/9781788012669-00348 S. Mai, F. Plasser, P. Marquetand, L. González Intersystem crossing as a key component of the non-adiabatic relaxation dynamics of bithiophene and terthiophene J. Chem. Theory Comput. 14, 4530-4540, (2018), DOI: 10.1021/acs.jctc.8b00492 T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González, R. de Vivie-Riedle Interstate vibronic coupling constants between electronic excited states for complex molecules J. Chem. Phys. 148, 124119, (2018), DOI: 10.1063/1.5022760 M. Fumanal, F. Plasser, S. Mai, C. Daniel, E. Gindensperger Quantitative wave function analysis for excited states of transition metal complexes Coord. Chem. Rev. 361, 74-97, (2018), DOI: 10.1016/j.ccr.2018.01.019 S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method J. Chem. Phys. 147, 184109, (2017), DOI: 10.1063/1.4999687 S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. González Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects Phys. Chem. Chem. Phys. 19, 27240-27250, (2017), DOI: 10.1039/C7CP05126C 23. J. Sánchez-Rodríguez, A. Mohamadzade, S. Mai, B. Ashwood, M. Pollum, P. Marquetand, L. González, C. Crespo-Hernández, S. Ullrich 2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies Phys. Chem. Chem. Phys. 19, 19756-19766, (2017), DOI: 10.1039/C7CP02258A 22. S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González Solvatochromic effects on the absorption spectrum of 2-Thiocytosine J. Phys. Chem. B. 121, 5187-5196, (2017), DOI: 10.1021/acs.jpcb.7b02715 21. F. Peccati, S. Mai, L. González Insights into the deactivation of 5-bromouracil after ultraviolet excitation Phil. Trans. R. Soc. A 375, 20160202, (2017), DOI: 10.1098/rsta.2016.0202 20. 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 95, 011404, (2017), DOI: 10.1103/PhysRevA.95.011404 S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine Phys. Chem. Chem. Phys. 19, 5888-5894, (2017), DOI: 10.1039/C6CP07919A A. Borin, S. Mai, P. Marquetand, L. González The DNA nucleobase thymine in motion - intersystem crossing simulated with surface hopping Chem. Phys. 482, 9-15, (2017), DOI: 10.1016/j.chemphys.2016.10.003 S. Mai, M. Richter, P. Marquetand, L. González Challenges in simulating light-induced processes in DNA Molecules 22, 49, (2017), DOI: 10.3390/molecules22010049 P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González The origin of efficient triplet state population in sulfur-substituted nucleobases Nat. Commun. 7, 13077, (2016), DOI: 10.1038/ncomms13077 15. S. Mai, P. Marquetand, L. González Intersystem crossing pathways in the noncanonical nucleobase 2-thiouracil: A time-dependent picture J. Phys. Chem. Lett. 7, 1978-1983, (2016), DOI: 10.1021/acs.jpclett.6b00616 14. H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich Internal conversion and intersystem crossing pathways in UV Excited, isolated uracils and their implications in prebiotic chemistry Phys. Chem. Chem. Phys. 18, 20168-20176, (2016), DOI: 10.1039/C6CP01790H H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich Revealing deactivation pathways hidden in time-resolved photoelectron spectra Sci. Rep. 6, 35522, (2016), DOI: 10.1038/srep35522 12. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González Efficient and flexible computation of many-electron wavefunction overlaps J. Chem. Theory Comput. 12, 1207-1219, (2016), DOI: 10.1021/acs.jctc.5b01148 11. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari "Benzophenone ultrafast triplet population: revisiting the kinetic model by surface hopping dynamics" J. Phys. Chem. Lett. 7, 622-626, (2016), DOI: 10.1021/acs.jpclett.5b02792 10. M. Ruckenbauer, S. Mai, P. Marquetand, L. González Photoelectron spectra of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil J. Chem. Phys. 144, 074303, (2016), DOI: 10.1063/1.4941948 M. Ruckenbauer, S. Mai, P. Marquetand, L. González A static picture of the relaxation and intersystem crossing mechanisms of photoexcited 2-thiouracil J. Phys. Chem. A 119, 9524-9533, (2015), DOI: 10.1021/acs.jpca.5b06639 8. S. Mai, M. Richter, P. Marquetand, L. González Ultrafast intersystem crossing in SO2 and nucleobases Springer Proceedings in Physics 162, 509-513, (2015), DOI: 10.1007/978-3-319-13242-6_124 S. Mai, M. Richter, P. Marquetand, L. González A general method to describe intersystem crossing dynamics in trajectory surface hopping Int. J. Quant. Chem. 115, 1215-1231, (2015), DOI: 10.1002/qua.24891 S. Mai, P. Marquetand, L. González "Excitation of nucleobases from a computational perspective II: Dynamics" in M. Barbatti, A. C. Borin, S. Ullrich (Eds.): Photoinduced phenomena in nucleic acids Topics in Current Chemistry 355, 99-153, (2015), DOI: 10.1007/128_2014_549 S. Mai, M. Richter, P. Marquetand, L. González Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics Phys. Chem. Chem. Phys. 16, 24423-24436, (2014), DOI: 10.1039/C4CP04158E 4. S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, L. González Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods J. Chem. Phys. 141, 074105, (2014), DOI: 10.1063/1.4892060 3. S. Mai, P. Marquetand, L. González Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations J. Chem. Phys. 140, 204302, (2014), DOI: 10.1063/1.4875036 S. Mai, P. Marquetand, L. González Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine ChemPhysChem 14, 2920-2931, (2013), DOI: 10.1002/cphc.201300370 1. 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. 18, 4010-4025, (2012), DOI: 10.1002/chem.201103451 |