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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
+43 1 4277 52755

RID: 1406371
ORCID: 0000-0001-5327-8880
Focus Area
My research interests are centered on the understanding of challenging problems in photochemistry, photophysics, and spectroscopy. To this end, we model the electronic structure and coupled nuclear-electronic dynamics of molecules and their interactions with light. I am one of the leaders of the development team of the ab initio excited-state molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings), available from our homepage http://sharc-md.org. Furthermore, I am the coordinator of the Young Investigators Research Group "Isolated Strong Optical Magnetic Pulse Spectroscopy" (http://www.istomps.org), where we will investigate a new form of magnetic-field-only electronic optical spectroscopy.
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
  • 08.06.2021 FWF Zukunftskolleg zur Entwicklung einer neuen Spektroskopie
  • 17.02.2020 Mehr Licht in die Chemie bringen
  • 13.02.2020 Method combination allows deep insights into ultrafast light-induced processes
  • 12.02.2020 Neue Simulation-Experiment-Kombination erlaubt tiefere Einblicke in ultraschnelle lichtinduzierte Prozesse
  • 04.10.2019 The fast dance of electron spins
  • 04.10.2019 Wie schnell Elektronenspins tanzen
  • 11.09.2019 From years to days: Artificial Intelligence speeds up photodynamics simulations
  • 01.02.2018 Preisgekrönte Dissertation
  • 09.12.2017 Loschmidt-Preis 2017 an Chemiker der Fakultät
Publications
    59. M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    (submitted), (2022)

    M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand, C. Dellago
    Nonadiabatic Forward Flux Sampling for Excited-State Rare Events
    arXiv:2208.00686 [physics.chem-ph], (2022), DOI: 10.48550/arXiv.2208.00686

    58. A. Šrut, S. Mai, I. V. Sazanovich, J. Heyda, A. Viček, L. González, S. Záliš
    Nonadiabatic Excited-State Dynamics of ReCl(CO)3(bpy) in two Different Solvents
    (submitted), (2022)

    57. D. Vörös, S. Mai
    Excited State of Ortho-Nitrobenzaldehyde as a Challenging Case for Single- and Multi-Reference Electronic Structure Theory
    (submitted), (2022)

    56. J. Wen, S. Mai, L. González
    Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution
    (submitted), (2022)

    55. D. B. Zederkof, K. B. Møller, M. M. Nielsen, K. Haldrup, L. González, S. Mai
    Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations
    J. Am. Chem. Soc. 144, 28, 12861-12873, (2022), DOI: 10.1021/jacs.2c04505

    54. D. Valverde, S. Mai, S. Canuto, A. C. Borin, L. González
    Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water
    J. Am. Chem. Soc. Au. 2, 7, 1699–1711, (2022), DOI: 10.1021/jacsau.2c00250

    53. S. Mai, M. Holzer, A. Andreeva, L. González
    Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst
    Chem. Eur. J. 27, 68, 17066-17077 , (2021), DOI: 10.1002/chem.202102539

    S. Mai, M. Holzer, A. Andreeva, L. González
    Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst
    ChemRxiv, (2021), DOI: 10.33774/chemrxiv-2021-1dv37

    52. 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

    51. S. Mai, S. Klingler, I. Trentin, J. Kund, M. Holzer, A. Andreeva, R. Stach, Ch. Kranz, C. Streb. B. Mizaikoff, L. González
    Spectral Signatures of Oxidation States in Manganese-Oxo Cubane Water Oxidation Catalyst
    Chem. Eur. J. 27, 68, 17078-17086, (2021), DOI: 10.1002/chem.202102583

    50. G. Cardenas, P. Marquetand, S. Mai, L. González
    A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase
    Catalysts 11, 493, (2021), DOI: 10.3390/catal11040493

    49. 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. 23, 5447-5454, (2021), DOI: 10.1039/D1CP00041A

    48. 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 125, 1778-1789, (2021), DOI: 10.1021/acs.jpcb.0c10855

    47. 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

    46. 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

    45. 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

    44. 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

    43. 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)

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

    41. 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

    40. 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

    39. 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)

    38. 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

    37. 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

    36. 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

    35. 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

    34. 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)

    33. 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

    32. 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

    31. 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

    30. 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)

    29. 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)

    28. 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)

    27. 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)

    26. 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)

    25. 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)

    24. 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

    23. 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

    22. 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

    21. 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)

    20. 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)

    19. 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)

    18. 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)

    17. 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

    16. 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

    15. 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)

    14. 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

    13. 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

    12. 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

    11. 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)

    10. 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

    9. 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)

    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. C. Crespo-Hernández, L. Martinez-Fernandez, 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. 137, 4368-4381, (2015), DOI: 10.1021/ja512536c

    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

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