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, where he started his PhD in 2010. Presently he is applied at Wigner Research Centre for Physics (which is the succesor of the Institute for Particle and Nuclear Physics), where he is finishing his PhD. He is studying the electronic structure of transition metal complexes with density functional theory (DFT) and multiconfigurational second order perturbation theory (CASPT2).

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-Research fellow, MTA 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, won the 1st prize of poster section.
      2013Won the Vértes Attila young scientist award, Eger, Hungary. (granted by the Radiochemical Committee of the Hungarian Academy of Sciences)
      2015Györgyi Géza Prize
- Density Functional Theory (DFT) calculations of Mössbauer isomer shift and quadrupole splittings of Fe complexes.
- DFT and multiconfigurational second order perturbation theory (CASPT2) studies on the low-spin (LS) - high-spin (HS) state transition in Fe(II) complexes
- DFT modeling of the valence-to-core X-ray emission spectra of transition metal and Br compounds.

PhD: Theoretical Characterization of Electronic States of Iron Complexes
ELTE, 2015

Pápai, M.; Vankó, G.; de Graaf, C.; Rozgonyi, T.
Theoretical investigation of the electronic structure of Fe(II) complexes at spin-state transitions
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9 (2013) 509-519.

Pápai, M.; Vankó, G.
On predicting Mössbauer parameters of iron-containing molecules with density-functional theory
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 9 (2013) 5004-5020.

György Vankó, Amélie Bordage, Mátyás Pápai, Kristoffer Haldrup, Pieter Glatzel, Anne Marie March, Gilles Doumy, Alexander Britz, Andreas Galler, Tadesse Assefa, Delphine Cabaret, Amélie Juhin, Tim B. van Driel, Kasper S. Kjær, Asmus 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+
JOURNAL OF PHYSICAL CHEMISTRY C 119 (2015) 5888-5902

Fredin, L. A.; Pápai, M.; Rozsályi, E.; Vankó, G.; Wärnmark, K.; Sundström, V.; Persson, P.
Exceptional Excited-State Lifetime of an Iron(II)−N‑Heterocyclic Carbene Complex Explained
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4 (2014) 2066–2071.

Sophie E. Canton, Kasper S. Kjær, György Vankó, Tim B. van Driel, Shin-ichi Adachi, Amélie Bordage, Christian Bressler, Pavel Chabera, Morten Christensen, Asmus O. Dohn, Andreas Galler, Wojciech Gawelda, David Gosztola, Kristoffer Haldrup, Tobias Harlang, Yizhu Liu, Klaus B. Møller, Zoltán Németh, Shunsuke Nozawa, Mátyás Pápai, Tokushi Sato, Takahiro Sato, Karina Suárez-Alcántara, Tadashi Togashi, Kensuke Tono, Jens Uhlig, Dimali A. Vithanage, Kenneth Wärnmark, Makina Yabashi, Jianxing Zhang, Villy Sundström, Martin M. Nielsen
Visualizing the Nonequilibrium Dynamics of Photoinduced Intramolecular Electron Transfer with Femtosecond X-ray Pulses
NATURE COMMUNICATIONS 6 (2015) 6359.

Anne Marie March, Tadesse A. Assefa, Christian Bressler, Gilles Doumy, Andreas Galler, Wojciech Gawelda, Elliot P. Kanter, Zoltán Németh, Mátyás Pápai, Stephen H. Southworth, Linda Young, György Vankó
Feasibility of Valence-to-Core X‑ray Emission Spectroscopy for Tracking Transient Species
JOURNAL OF PHYSICAL CHEMISTRY C DOI: 10.1021/jp511838q

Canton, S. E.; Zhang, X.; Zhang, J.; van Driel, T. B.; Kjær, K. S.; Haldrup, K.; Chabera, P.; Harlang, T.; Suarez-Alcantara, K.; Liu, Y.; Pérez, J.; Bordage, A.; Pápai, M.; Vankó, G.; Jennings, G.; Kurtz, C. A.; Rovezzi, M.; Glatzel, P.; Smolentsev, G.; Uhlig, J.; Dohn, A. O.; Christensen, M.; Galler, A.; Gawelda, W.; Bressler, C.; Lemke, H. T.; Møller, K. B.; Nielsen, M. M.; Lomoth, R.; Wärnmark, K., Sundström, V.
Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4 (2013) 1972–1976.

Bordage, A.; Pápai, M.; Sas, N. S.; Szlachetko, J.; Nachtegaal, M.; Vankó, G.
On the sensitivity of hard X-ray spectroscopies to the chemical state of Br
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15 (2013) 11088–11098

Kuzmann, E.; Zoppellaro, G.; Pechousek, J.; Cuda, J.; Klencsár, Z.; Hommonay, Z.; Tucek, J.; Szalay, R.; Pápai, M.; Machala, L.; Zboril, R.
Ferromagnetic Coupling in an Fe[C(SiMe3)3]2/Ferrihydrite Hetero-Mixture Molecular Magnet
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2014 3178-3183.