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González Research Group

González Research Group

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Group Leader

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
  • 2017 Karl-Schlögl Prize of the Austrian Academy of Sciences for best dissertation
  • 2017 Loschmidt Prize of the Chemical-Physical Society Vienna for best dissertation
  • Winner of a poster prize, STC2014
News
  • 09.12.2017 Loschmidt-Preis 2017 an Chemiker der Fakultät
Publications
    48. D. Valverde, S. Mai, A. Vasconcelos Sanches de Araújo, S. Canuto, L. González, A. Borin
    On the Population of Triplet States of 2-Seleno-Thymine
    Phys. Chem. Chem. Phys. , , (2021), DOI: 10.1039/D1CP00041A

    47. Y. Fang, D. Valverde, S. Mai, S. Canuto, A. Borin, G. Cui, L. González
    Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex
    J. Phys. Chem. B , , (2021), DOI: 10.1021/acs.jpcb.0c10855

    46. 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

    45. 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

    44. 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
    Molekulare Photochemie: Moderne Entwicklungen in der theoretischen Chemie
    Angew. Chem. 132, 2-19, (2020), DOI: 10.1002/ange.201916381

    43. S. Mai, M. F. S. J. Menger, M. Marazzi, D. L. Stolba, A. Monari, 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

    42. 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 Degenerate Electronic States
    J. Phys. Chem. Lett. 11, 1443-1449, (2020), DOI: 10.1021/acs.jpclett.9b03462

    Cover Image:
    Revealing ultrafast population transfer between nearly degenerated electronic states
    J. Phys. Chem. Lett. 11, 1443-1449, (2020)

    41. S. Mai, P. Marquetand, L. González
    Surface hopping molecular dynamics in: Quantum Chemistry and Dynamics of Excited States: Methods and Applications, (Eds.: L. González, R. Lindh)
    Wiley , Chapter 16, (2020), DOI: 10.1002/9781119417774.ch16

    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
    Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.9913046

    39. 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

    Cover Image:
    Machine learning enables long time scale molecular photodynamics simulations
    Chem. Sci. 10, 8273-8273, (2019), DOI: 10.1039/C9SC90196E

    J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
    Machine learning enables long time scale molecular photodynamics simulations
    arXiv:1811.09112 [physics.chem-ph], (2018)

    37. F. Plasser, S. Mai, M. Fumanal, E. Gindensperger, C. Daniel, L. González
    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
    Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8201621.v1

    36. 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
    OpenMolcas: From Source Code to Insight
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8234021

    35. S. Mai, A. Atkins, F. Plasser, L. González
    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

    F. Plasser, S. Gómez, M. F. S. J. Menger, Sebastian Mai, L. González
    Highly efficient surface hopping dynamics using a linear vibronic coupling model
    u:scholar Univie, (2019)

    This article is part of the themed collection:
    2018 PCCP HOT Articles, (2019)

    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

    Cover Image:
    Nonadiabatic dynamics: The SHARC approach
    Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, (2018), DOI: 10.1002/wcms.1400

    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 , Chapter 10, (2018), DOI: 10.1039/9781788012669-00348

    S. Mai, F. Plasser, P. Marquetand, L. González
    General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics
    Phaidra Univie, (2018)

    28. T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González, R. de Vivie-Riedle
    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
    Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    Phaidra Univie, (2018)

    27. M. Fumanal, F. Plasser, S. Mai, C. Daniel, E. Gindensperger
    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
    Interstate vibronic coupling constants between electronic excited states for complex molecules
    arXiv:1803.11360 [physics.chem-ph], (2018)

    26. S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
    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
    Quantitative wave function analysis for excited states of transition metal complexes
    arXiv:1711.10707 [physics.chem-ph], (2017)

    25. S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, 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
    Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
    arXiv:1901.03241 [physics.chem-ph], (2017)

    24. S. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel, 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

    This article is part of the themed collection:
    2017 PCCP HOT Articles, (2017)

    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
    Direct observation of molecular oxygen production from carbon dioxide
    arXiv:1604.07582 [physics.chem-ph], (2017)

    19. A. Borin, S. Mai, P. Marquetand, L. González
    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
    Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
    arXiv:1901.03222 [physics.chem-ph], (2017)

    18. S. Mai, M. Richter, 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
    The DNA nucleobase thymine in motion - intersystem crossing simulated with surface hopping
    arXiv:1610.04436 [physics.chem-ph], (2016)

    17. P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, 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
    Challenges in Simulating Light-Induced Processes in DNA
    u:scholar Univie, (2016)

    16. S. Mai, N. Dunn, L. Martinez-Fernandez, M. Pollum, P. Marquetand, I. Corral, C. Crespo-Hernández, 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
    Internal conversion and intersystem crossing pathways in UV Excited, isolated uracils and their implications in prebiotic chemistry
    arXiv:1901.03234 [physics.chem-ph], (2016)

    13. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
    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
    Photoelectron spectra of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil
    arXiv:1512.02905 [physics.chem-ph], (2016)

    9. 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
    Ultrafast intersystem crossing in SO2 and nucleobases
    arXiv:1703.09494 [physics.chem-ph], (2017)

    7. S. Mai, 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
    A general method to describe intersystem crossing dynamics in trajectory surface hopping
    arXiv:1703.09456 [physics.chem-ph], (2015)

    6. S. Mai, M. Richter, 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
    Excitation of nucleobases from a computational perspective II: Dynamics
    arXiv:1703.09483 [physics.chem-ph], (2017)

    5. M. Richter, S. Mai, 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
    Excited-state dynamics in SO2: II. The role of triplet states in the bound state relaxation studied by surface-hopping simulations
    arXiv:1302.1438 [physics.chem-ph], (2014)

    2. 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 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

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

fax: +43-1-4277-9527

email: office.theochem@univie.ac.at

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