Mátyás Pápai

    Mátyás, Pápai, Ph.D.
    Research fellow

Mátyás Pápai is a chemist, he graduated from Eötvös Loránd University in 2008, where his scientific interest was the synthesis of ferrocene derivatives and applied quantum chemistry. After the graduation, he spent one year at Semmelweis University. He received a position at KFKI Research Institute for Particle and Nuclear Physics (predecessor of the Wigner Research Centre for Physics WRCP), where he started his PhD in Theoretical Chemistry in 2010 under the supervision of György Vankó. He defended his PhD in 2015. Afterwards he spent 5 postdoctoral years at the Technical University of Denmark, initiated by his H.C Ørsted Fellowship (Marie Skłodowska-Curie Actions COFUND), in the group of Klaus B. Møller. He returned to WRCP in 2020 with a postdoctoral excellence fellowship, funded by the Hungarian National Research, Development and Innovation Office. His research focuses on excited-state dynamics simulations (quantum and semiclassical dynamics) and computational spectroscopy.

Education, degrees and positions

    2003-2008MSc in Chemistry, Eötvös Lóránd University, Budapest, Hungary.
    2008-2009PhD student, Semmelweis University, Department of Organic Chemistry.
    2009-2011Research assistant, MTA KFKI Research Institute for Particle and Nuclear Physics.
    2010-2015PhD in Theoretical Chemistry, Eötvös Lóránd University, Budapest, Hungary. Thesis title: "Theoretical Characterization of Electronic States of Iron Complexes", summa cum laude.
    2012-2015Research assistant, MTA Wigner Research Centre for Physics.
    2015-2018Research fellow, MTA Wigner Research Centre for Physics (on postdoctoral leave).
    2015-2020Postdoc, Technical University of Denmark, Department of Chemistry (DTU Chemistry).
    2020-Research fellow, Wigner Research Centre for Physics.

    Prizes


      2007The International Conference, Students for Students, 4th Edition, Cluj-Napoca, Romania, won the prize of the Romanian Chemical Society.
      2007Molecular Modelling in Chemistry and Biochemistry, Arcalia, Romania, 1st prize of poster section.
      2013Vértes Attila young scientist award, Eger, Hungary. (granted by the Radiochemical Committee of the Hungarian Academy of Sciences)
      2015Györgyi Géza Prize
      2015H.C. Ørsted Fellowship (Marie Skłodowska-Curie Actions COFUND) of the Technical University of Denmark (DTU).
      2020Postdoctoral excellence fellowship of the Hungarian National Research, Development and Innovation Office.
• Excited-state nonadiabatic dynamics: quantum wavepacket dynamics and trajectory-based methods
• Computational spectroscopy of transition metal complexes (X-ray, optical, and 57Fe Mössbauer spectroscopy)
• International collaborations on theoretical and experimental ultrafast studies performed at X-ray Free Electrons Lasers (XFELs)

ORCID: 0000-0002-4819-0611

Selected publications

Kristjan Kunnus, Morgane Vacher, Tobias C. B. Harlang, Kasper S. Kjær, Kristoffer Haldrup, Elisa Biasin, Tim B. van Driel, Mátyás Pápai, Pavel Chabera, Yizhu Liu, Hideyuki Tatsuno, Cornelia Timm, Erik Kälman, Mickäel Delcey, Robert W. Hartsock, Marco E. Reinhard, Sergey Koroidov, Mads G. Laursen, Frederik B. Hansen, Peter Vester, Morten Christensen, Lise Sandberg, Zoltán Németh, Dorottya S. Szemes, Éva Bajnóczi, Roberto Alonso-Mori, James M. Glownia, Silke Nelson, Marcin Sikorski, Dimosthenis Sokaras, Henrik Martin M. Nielsen, György Vankó, Kenneth Wärnmark, Villy Sundström, Petter Persson, Marcus Lundberg, Jens Uhlig, Kelly J. Gaffney: Origin of Vibrational Wavepacket Dynamics in Fe Carbene Photosensitizer Determined with Femtosecond X-ray Emission and Scattering, Nat. Commun., 2020, 11, 634.

Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller, Sonia Coriani: Time-Resolved Near-Edge X-ray Absorption Fine Structure of Pyrazine from Electronic Structure and Nuclear Wave Packet Dynamics Simulations, J. Chem. Phys., 2019, 151, 124114 (22 pages), Special Topic „Ultrafast Spectroscopy and Diffraction from XUV to X-ray”).

Mátyás Pápai, Tamás Rozgonyi, Thomas J. Penfold, Martin M. Nielsen, Klaus B. Møller: Simulation of Ultrafast Excited-State Dynamics and Elastic X-ray Scattering by Quantum Wavepacket Dynamics, J. Chem. Phys., 2019, 151, 104307 (14 pages), Special Topic „Ultrafast Spectroscopy and Diffraction from XUV to X-ray”).

Mostafa Abedi, Mátyás Pápai, Kurt V. Mikkelsen, Niels E. Henriksen, Klaus B. Møller: On the Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction, J. Phys. Chem. Lett., 2019, 10, 3944–3949.

Mátyás Pápai, Mostafa Abedi, Gianluca Levi, Martin M. Nielsen, Klaus B. Møller: Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer, J. Phys. Chem. C, 2019, 123, 2056–2065.Mátyás Pápai, Mostafa Abedi, Gianluca Levi, Martin M. Nielsen, Klaus B. Møller: Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer, J. Phys. Chem. C, 2019, 123, 2056–2065.

Mátyás Pápai, Mats Simmermacher, Thomas J. Penfold, Klaus B. Møller, Tamás Rozgonyi: How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations, J. Chem. Theory Comput., 2018, 14, 3967–3974.

Mátyás Pápai, Thomas J. Penfold, Klaus B. Møller: Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex, J. Phys. Chem. C 2016, 120, 17234–17241.

Mátyás Pápai, György Vankó, Tamás Rozgonyi, Thomas J. Penfold: High Efficiency Iron Photosensitiser Explained with Quantum Wavepacket Dynamics, J. Phys. Chem. Lett. 2016, 7, 2009–2014.

György Vankó, Amélie Bordage, Mátyás Pápai, Kristoffer Haldrup, Pieter Glatzel, Anne M. March, Gilles Doumy, Alexander Britz, Andreas Galler, Tadesse A. Assefa, Delphine Cabaret, Amélie Juhin, Tim B. van Driel, Kasper S. Kjær, Asmus O. Dohn, Klaus B. Møller, Henrik T. Lemke, Erik Gallo, Mauro Rovezzi, Zoltán Németh, Emese Rozsályi, Tamás Rozgonyi, Jens Uhlig, Villy Sundström, Martin M. Nielsen, Linda Young, Stephen H. Southworth, Christian Bressler, Wojciech Gawelda: Detailed Characterization of a Nanosecond-lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2]2+, J. Phys. Chem. C 2015, 119, 5888−5902.

Mátyás Pápai, György Vankó: On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory, J. Chem. Theory Comput. 2013, 9, 5004−5020.

Mátyás Pápai, György Vankó, Coen de Graaf, Tamás Rozgonyi: Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions, J. Chem. Theory Comput. 2013, 9, 509−519.