Mátyás Imre Pápai

Mátyás Imre Pápai

Researcher

DTU CHEMISTRY
Department of Chemistry

Physical and Biophysical Chemnistry: Theoretical, Computational and Femtochemistry

Technical University of Denmark

Kemitorvet

Building 206, room 226

2800 Kgs. Lyngby

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2019
 

Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

Abedi, Mostafa ; Levi, Gianluca ; Zederkof, Diana B. ; Henriksen, Niels E. ; Pápai, Mátyás ; Møller, Klaus B.
in: Physical Chemistry Chemical Physics, vol: 21, issue: 7, pages: 4082-4095

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c8cp06567e

 

Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer

Pápai, Mátyás Imre ; Abedi, Mostafa ; Levi, Gianluca ; Biasin, Elisa ; Nielsen, Martin Meedom ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry C, vol: 123, issue: 4, pages: 2056-2065

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b10768

2018
 

How to Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

Pápai, Mátyás ; Simmermacher, Mats ; Penfold, Thomas James ; Møller, Klaus Braagaard ; Rozgonyi, Tamas
in: Journal of Chemical Theory and Computation, vol: 12, issue: 8, pages: 3967-3974

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jctc.8b00135

 

Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations

Levi, Gianluca ; Pápai, Mátyás Imre ; Henriksen, Niels E. ; Dohn, Asmus O. ; Møller, Klaus B.
in: The Journal of Physical Chemistry Part C, vol: 122, issue: 13, pages: 7100-7119

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.8b00301

2017
  PDF

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

March, Anne Marie ; Assefa, Tadesse A. ; Boemer, Christina ; Bressler, Christian ; Britz, Alexander ; Diez, Michael ; Doumy, Gilles ; Galler, Andreas ; Harder, Manuel ; Khakhulin, Dmitry ; Németh, Zoltán ; Pápai, Mátyás Imre ; Schulz, Sebastian ; Southworth, Stephen H. ; Yavas, Hasan ; Young, Linda ; Gawelda, Wojciech ; Vankó, György
in: Journal of Physical Chemistry C, vol: 121, issue: 5, pages: 2620-2626

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.6b12940

2016
  PDF

Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

Zhang, Xiaoyi ; Pápai, Mátyás Imre ; Møller, Klaus Braagaard ; Zhang, Jianxin ; Canton, Sophie E.
in: Molecules, vol: 21, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.3390/molecules21020235

  PDF

Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex

Pápai, Mátyás Imre ; Penfold, Thomas J. ; Møller, Klaus Braagaard
in: The Journal of Physical Chemistry Part C, vol: 120, issue: 31, pages: 17234-17241

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b05023

  PDF

Elucidating the Ultrafast Dynamics of Photoinduced Charge Separation in Metalloporphyrin-Fullerene Dyads Across the Electromagnetic Spectrum

Zhang, J. ; Pápai, Mátyás Imre ; Hirsch, A. ; Jennings, G. ; Kurtz, C. A. ; Møller, Klaus Braagaard ; Lomoth, R. ; Gosztola, D. ; Zhang, X. ; Canton, S. E.
in: The Journal of Physical Chemistry Part C, vol: 120, issue: 35, pages: 19537-19546

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b06005

  PDF

Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)2]2+

Biasin, Elisa ; Brandt van Driel, Tim ; Kjær, Kasper Skov ; Dohn, Asmus Ougaard ; Christensen, Morten ; Harlang, Tobias ; Chabera, Pavel ; Liu, Yizhu ; Uhlig, Jens ; Pápai, Mátyás Imre ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Haldrup, Kristoffer
in: Physical Review Letters, vol: 117, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1103/PhysRevLett.117.013002

 

High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics

Pápai, Mátyás Imre ; Vankó, György ; Rozgonyi, Tamas ; Penfold, Thomas J.
in: The Journal of Physical Chemistry Letters, vol: 7, issue: 11, pages: 2009-2014

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: https://doi.org/10.1021/acs.jpclett.6b00711