Priv.-Doz. Dr. Philipp Marquetand

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

+43 1 4277 52764

RID: A-9118-2011
ORCID: 0000-0002-8711-1533

Focus Area
We model the interaction of light and matter as well as chemical reactions in real time. Our aim is not only to unravel the underlying processes but also to control them. The systems under consideration reach from diatomics to DNA. Accordingly, different techniques like quantum dynamics or molecular dynamics calculations are employed.
Awards & Prizes
  • Postdoc scholarship of the DAAD (German academic exchange service)
  • Faculty of chemistry award for outstanding dissertation (University of Würzburg)

Functions & Memberships

  • Referee for scientific journals (Chem. Phys., Chem. Phys. Lett., J. Chem. Theory Comput., J. Phys. B, J. Phys. Chem., J. Phys. Chem. Lett., Nanoscale, New J. Phys., Phys. Chem. Chem. Phys.)
  • Referee for DFG (German Research Foundation), DoE (U.S. Department of Energy), NSF (U.S. National Science Foundation)
  • Member of the Fakultätskonferenz (Advisory body of the Faculty of
    Chemistry, University of Vienna)
  • Co-organizer of the Symposium on Theoretical Chemistry 2014
  • Organizer of CECAM workshop “Different Routes to Quantum Molecular Dynamics”, 06-10/06/2016, Lausanne, Switzerland


  • GÖCh, Gesellschaft Österreichischer Chemiker
  • GDCh, Gesellschaft Deutscher Chemiker
  • DPG, Deutsche Physikalische Gesellschaft
  • DBG, German Bunsen Society

Publications in scientific journals

  1. M. Gastegger, L. González, P. Marquetand
    Density functionals designed by a genetic algorithm: The VG species
    (submitted) (2018).
  2. B. Maryasin, P. Marquetand, N. Maulide
    Machine learning for organic synthesis: Robots replacing chemists?
    Angew. Chem. Int. Ed., (accepted), DOI: 10.1002/anie.201803562 (2018).
    Angew. Chem. (German edition), (accepted), DOI: 10.1002/ange.201803562 (2018).
  3. S. Mai, P. Marquetand, L. González
    Nonadiabatic dynamics: The SHARC approach
    Wiley Interdiscip. Rev. Comput. Mol. Sci., (accepted), DOI: 10.1002/wcms.1370 (2018).
  4. M. Gastegger, L. Schwiedrzik, M. Bittermann, F. Berzsenyi, P. Marquetand
    wACSF – Weighted Atom-Centered Symmetry Functions as descriptors in machine learning potentials
    J. Chem. Phys., 148, 241709 (2018).
  5. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
    Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
    Monatsh. Chem., 149, 1-9 (2018).
  6. M. Gastegger, J. Behler, P. Marquetand*
    Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
    Chem. Sci, 8, 6924 – 6935 (2017). Supporting Information arXiv:1705.05907 [physics.chem-ph]
  7. V. Tagliamonti, B. Kaufman, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
    Time-resolved measurement of internal conversion dynamics in strong-field molecular ionization

    Phys. Rev. A, 96, 021401(R) (2017).
  8. A. Zhao, P. Sándor, V. Tagliamonti, T. Rozgonyi, P. Marquetand, T. Weinacht
    Ionic dynamics underlying strong-field dissociative molecular ionization

    Phys. Rev. A, 96, 023404 (2017).
  9. 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., DOI: 10.1039/C7CP02258A (2017). Supporting information
  10. S. Mai, B. Ashwood, P. Marquetand, C. Crespo-Hernández, L. González
    Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
    J. Phys. Chem. B, 121, 5187-5196 (2017). Supporting information
  11. 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). Supporting information
  12. S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, Xinhua Xie
    Molecular oxygen observed by direct photoproduction from carbon dioxide
    Phys. Rev. A, 95, 011404R (2017). arXiv:1604.07582 [physics.chem-ph]
  13. P. Marquetand, J.J. Nogueira, S.Mai, F. Plasser, L. González
    Callenges in Simulating Light-Induced Processes in DNA
    Molecules, 22, 49 (2017).
  14. 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). Supporting information arXiv:1610.04436 [physics.chem-ph]
  15. M. Ruckenbauer, S. Mai, P. Marquetand*, L. González
    Revealing deactivation pathways hidden in time-resolved photoelectron spectra
    Sci. Rep., 6, 35522 (2016).
  16. C. Rauer, J. Nogueira, P. Marquetand, L. González
    Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
    J. Am. Chem. Soc., (2016).
  17. S. Mai, M. Pollum, L. Martinez-Fernandez, N. Dunn, 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).
  18. 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).
  19. M. Gastegger, C. Kauffmann, J.Behler, P. Marquetand*
    Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes
    J. Chem. Phys., 144, 194110 (2016).
  20. H. Yu, J. Sanchez-Rodriguez, M. Pollum, C. Crespo-Hernandez, 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).
  21. V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
    Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
    Phys. Rev. A, 93, 051401(R) (2016).
  22. B. Curchod, C. Rauer, P. Marquetand, L. González, T. Martínez
    GAIMS – Generalized Ab Initio Multiple Spawning for both Internal Conversion and Intersystem Crossing Processes
    J. Chem. Phys., 144, 101102 (2016).
  23. 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).
  24. P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
    Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses
    Phys. Rev. Lett., 116, 063002 (2016).
  25. 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).
  26. C. Bernardes, K. Shimizu, J. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder
    Additive polarizabilities in ionic liquids
    Phys. Chem. Chem. Phys., 18, 1665-1670 (2016).
  27. S. Mai, P. Marquetand, L. González
    A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
    Phys. Chem. A, 119, 9524-9533 (2015)
  28. M. Gastegger, P. Marquetand
    High-dimensional Neural Networks for Organic Reactions and an Improved Training Algorithm
    submitted, (2015).
  29. 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., accepted (2015).
  30. S. Mai, P. Marquetand, L. González
    A General Method to Describe Intersystem Crossing in Trajectory Surface Hopping
    Int. J. Quant. Chem., , accepted (2015). (selected for front cover)
  31. F. Latorre, J. Guthmuller, P. Marquetand
    A Spectroscopic Study of the cis/trans-Isomers of Penta-2,4-dienoic Acid Attached to Gold Nanoclusters
    Phys. Chem. Chem. Phys., 17, 7648-7658 (2015). (selected for inside cover)
  32. 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).
  33. 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).
  34. 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
    J. Chem. Phys., 140, 204302 (2014). arXiv
  35. M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl, V. Deckert, P. Marquetand
    Distinguishing Chemical and Electromagnetic Enhancement in Surface-Enhanced Raman Spectra: The Case of para-Nitrothiophenol
    J. Raman Spectrosc., 44, 1497 – 1505 (2013).
  36. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, and L. González
    A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
    ChemPhysChem, 14, 2920 – 2931 (2013).
  37. M. Thomas, F. Latorre, P. Marquetand
    Resonance Raman Spectra of ortho-Nitrophenol Calculated by Real-Time Time-Dependent Density Functional Theory
    J. Chem. Phys., 138, 044101 (2013).
  38. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
    J. Phys. Chem. Lett., 3, 3090-3095 (2012). Supporting information
  39. D. Geißler, P. Marquetand, J. González-Vázquez, L. González, T. Rozgonyi, and T. Weinacht
    Control of nuclear dynamics with strong ultrashort laser pulses
    J. Phys. Chem. A, 116, 11434–11440 (2012).
  40. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González
    Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
    J. Phys. Chem. A, 116, 2800-2807 (2012).
  41. Daniel Kinzel, P. Marquetand, L. González
    Stark Control of a Chiral Fluoroethylene Derivative
    J. Phys. Chem. A, 116, 2743-2749 (2012).
  42. Dominik Geißler, Tamás Rozgonyi, Jesús González-Vázquez, Leticia González, Philipp Marquetand, Thomas Weinacht
    Pulse Shape Dependent Strong Field Ionization Viewed with Velocity Map Imaging
    Phys. Rev. A, 84, 053422 (2011).
  43. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
    Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
    Faraday Discuss., 153, 261-273 (2011).
  44. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
    SHARC – ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings
    J. Chem. Theory Comput., 7, 1253 – 1258 (2011).
  45. K. Renziehausen, P. Marquetand, V. Engel
    On the divergence of time-dependent perturbation theory applied to laser-induced molecular transitions
    J. Phys. B: At. Mol. Opt. Phys., 42, 195402/1 – 8 (2009).
  46. P. Marquetand, P. Nuernberger, T. Brixner, V. Engel
    Molecular dump processes induced by chirped laser pulses
    J. Chem. Phys., 129, 074303/1 – 11 (2008).
  47. P. Marquetand, V. Engel
    Analysis of laser fields for photoassociation and molecular stabilization derived from local control theory
    J. Phys. B: At. Mol. Opt. Phys., 41, 074026/1 – 7 (2008).
  48. P. Marquetand, P. Nuernberger, G. Vogt, T. Brixner, V. Engel
    Properties of wave packets deduced from quantum control fitness landscapes
    Europhys. Lett., 80, 53001/1 – 5 (2007).
  49. P. Marquetand, V. Engel
    Local control theory applied to molecular photoassociation
    J. Chem. Phys., 127, 084115/1 – 6 (2007).
  50. Z. Chen, V. Stepanenko, V. Dehm, P. Prins, L. Siebbeles, J. Seibt, P. Marquetand, V. Engel, F. Würthner
    Photoluminescence and conductivity of self-assembled ?-? stacks of perylene bisimide dyes
    Chem. Eur. J., 13, 436 – 449 (2007).
  51. S. Koller, J. Seibt, P. Marquetand, V. Engel
    Application of a reflection principle to spectroscopic transitions in molecular dimersc
    Chem. Phys. Lett., 433, 199 – 203 (2006).
  52. J. Seibt, P. Marquetand, V. Engel
    F. Würthner, Z.Chen, V. Dehm
    On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide
    Chem. Phys., 328, 354 – 362 (2006).
  53. P. Marquetand, V. Engel
    Complete local control of molecular excited states photodissociation
    Chem. Phys. Lett., 426, 263 – 267 (2006).
  54. S. Gräfe, P. Marquetand, V. Engel
    Classical aspects emerging from local control of energy and particle transfer in molecules
    J. Photochem. Photobiol. A: Chem., 180, 271 – 276 (2006).
    Special Issue: “Coherent Control of Photochemical and Photobiological Processes”
  55. P. Marquetand, S. Gräfe, D. Scheidel, V. Engel
    Local control of the quantum dynamics in multiple potential wells
    J. Chem. Phys., 124, 054325/1 – 7 (2006).
  56. P. Marquetand, C. Meier, V. Engel
    Local control of molecular fragmentation: The role of orientation
    J. Chem. Phys., 123, 204320/1 – 7 (2005).
  57. P. Marquetand, V. Engel
    Predissociation and dissociation dynamics in quantum control fields
    Chem. Phys. Lett., 407, 471 – 476 (2005).
  58. P. Marquetand, V. Engel
    Femtosecond pulse induced predissociation dynamics in static electric fields
    Phys. Chem. Chem. Phys., 7, 469 – 474 (2005).
  59. P. Marquetand, A. Materny, N. E. Henriksen, V. Engel
    Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of NaI in a static electric field
    J. Chem. Phys., 120, 5871 – 5874 (2004).
  60. S. Gräfe, P. Marquetand, V. Engel, N. E. Henriksen, K. B. Moller
    Quantum control fields from instantaneous dynamics
    Chem. Phys. Lett., 398, 180 – 185 (2004).
  61. M. Erdmann, P. Marquetand, V. Engel
    Combined electronic and nuclear dynamics in a simple model system
    J. Chem. Phys., 119, 672 – 679 (2003).

Book chapters, etc.

  1. M. Gastegger, P. Marquetand
    Molecular dynamics with neural-network potentials
    in: Machine Learning for Quantum Simulations of Molecules and Materials, (Eds.: K.T. Schütt, S. Chmiela, A. von Lilienfeld, A. Tkatchenko, K. Tsuda, K.-R. Müller) Springer (2018).
  2. S. Mai, F. Plasser, P. Marquetand, L. González
    General trajectory surface hopping method for ultrafast nonadiabatic dynamics
    in: Chemistry and molecular physics on the attosecond timescale: Theoretical approaches, (Eds.: F. Lépine, M. J. J. Vrakking) (in press) (2018).
  3. S. Mai, M. Richter, P. Marquetand, L. González
    Excitation of Nucleobases from a Computational Perspective II: Dynamics
    in: Topics in Current Chemistry, Photoinduced Phenomena in Nucleic Acids, (Eds.: M. Barbatti, A. C. Borin, S. Ullrich) Springer, Heidelberg (2014).
  4. P. Marquetand, T. Weinacht, T. Rozgonyi, J. González-Vazquez, D. Geißler, L. González
    Vibrational and Electronic Wavepackets Driven by Strong Field Multiphoton Ionization
    in: Advances in Multiphoton Processes and Spectroscopy, Vol. 21, (Ed.: Y. Fujimura) World Scientific, Singapore, pp. 1-54 (2014).
  5. L. González, P. Marquetand, Martin Richter, Jesús González-Vázquez, Ignacio Sola
    Ultrafast laser-induced processes described by ab initio molecular dynamics
    in: Ultrafast Phenomena in Molecular Sciences, (Eds.: Rebeca de Nalda, Luis Bañares) Springer, Heidelberg, Springer Series in Chem. Phys., 107, 145-170 (2014).
  6. L. González, P. Marquetand
    Photoinduced ultrafast dynamics and control of chemical reactions: From quantum to classical dynamics
    Bunsen Magazin 1, 13 – 23 (2012).
  7. P. Marquetand, S. Gräfe, V. Engel, C. Meier
    Instantaneous dynamics and quantum control: principles and applications
    in: B. Lasorne and G. A. Worth (eds.), Coherent Control of Molecules, 2006, CCP6, Daresbury.
  8. P. Marquetand
    Vectorial properties and laser control of molecular dynamics
    PhD thesis
    University of Würzburg (2007).