Mátyás Imre Pápai

Mátyás Imre Pápai

Forsker

DTU KEMI
Institut for Kemi

Fysisk og Biofysisk Kemi: Teoretisk Computer Femtokemi Faculty

Danmarks Tekniske Universitet

Kemitorvet

Bygning 206, rum 226

2800 Kgs. Lyngby

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Publikationer
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2020
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Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Kunnus, Kristjan ; Vacher, Morgane ; Harlang, Tobias C. B. ; Kjær, Kasper Skov ; Haldrup, Kristoffer ; Biasin, Elisa ; van Driel, Tim B. ; Pápai, Mátyás Imre ; Chabera, Pavel ; Liu, Yizhu ; Tatsuno, Hideyuki ; Timm, Cornelia ; Källman, Erik ; Delcey, Mickaël ; Hartsock, Robert W. ; Reinhard, Marco E. ; Koroidov, Sergey ; Laursen, Mads ; Hansen, Frederik B. ; Vester, Peter ; Christensen, Morten ; Sandberg, Lise ; Németh, Zoltán ; Szemes, Dorottya Sárosiné ; Bajnóczi, Éva ; Alonso-Mori, Roberto ; Glownia, James M. ; Nelson, Silke ; Sikorski, Marcin ; Sokaras, Dimosthenis ; Lemke, Henrik T. ; Canton, Sophie E. ; Braagaard Møller, Klaus ; Nielsen, Martin Meedom ; Vankó, György ; Wärnmark, Kenneth ; Sundström, Villy ; Persson, Petter ; Lundberg, Marcus ; Uhlig, Jens ; Gaffney, Kelly J.
in: Nature Communications, vol: 11, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2020     |    DOI: https://doi.org/10.1038/s41467-020-14468-w

2019
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Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method

Penfold, T. J. ; Pápai, M. ; Møller, K. B. ; Worth, G. A.
in: Computational and Theoretical Chemistry, vol: 1160, pages: 24-30

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1016/j.comptc.2019.05.012

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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     |    År: 2019     |    DOI: https://doi.org/10.1039/c8cp06567e

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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

Kjær, Kasper S. ; Van Driel, Tim B. ; Harlang, Tobias C.B. ; Kunnus, Kristjan ; Biasin, Elisa ; Ledbetter, Kathryn ; Hartsock, Robert W. ; Reinhard, Marco E. ; Koroidov, Sergey ; Li, Lin ; Laursen, Mads G. ; Hansen, Frederik B. ; Vester, Peter ; Christensen, Morten ; Haldrup, Kristoffer ; Nielsen, Martin M. ; Dohn, Asmus O. ; Pápai, Mátyás I. ; Møller, Klaus B. ; Chabera, Pavel ; Liu, Yizhu ; Tatsuno, Hideyuki ; Timm, Cornelia ; Jarenmark, Martin ; Uhlig, Jens ; Sundstöm, Villy ; Wärnmark, Kenneth ; Persson, Petter ; Németh, Zoltán ; Szemes, Dorottya Sárosiné ; Bajnóczi, Éva ; Vankó, György ; Alonso-Mori, Roberto ; Glownia, James M. ; Nelson, Silke ; Sikorski, Marcin ; Sokaras, Dimosthenis ; Canton, Sophie E. ; Lemke, Henrik T. ; Gaffney, Kelly J.
in: Chemical Science, vol: 10, issue: 22, pages: 5749-5760

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1039/c8sc04023k

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Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction

Abedi, Mostafa ; Pápai, Mátyás Imre ; Mikkelsen, Kurt V. ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry Letters, vol: 10, pages: 3944-3949

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpclett.9b01522

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Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics

Pápai, Mátyás Imre ; Rozgonyi, Tamás ; Penfold, Thomas J. ; Nielsen, Martin Meedom ; Møller, Klaus Braagaard
in: Journal of Chemical Physics, vol: 151, issue: 10

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1063/1.5115204

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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     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.8b10768

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Theoretical Investigation on the Control of Macrocyclic Dihydroazulene/Azobenzene Photoswitches

Abedi, Mostafa ; Pápai, Mátyás ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Nielsen, Mogens Brøndsted ; Mikkelsen, Kurt V.
in: Journal of Physical Chemistry C, vol: 123, issue: 42, pages: 25579-25584

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.jpcc.9b06975

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Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Tsuru, Shota ; Vidal, Marta L. ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1063/1.5115154

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Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)2]2

Britz, Alexander ; Gawelda, Wojciech ; Assefa, Tadesse A. ; Jamula, Lindsey L. ; Yarranton, Jonathan T. ; Galler, Andreas ; Khakhulin, Dmitry ; Diez, Michael ; Harder, Manuel ; Doumy, Gilles ; March, Anne Marie ; Bajnóczi, Éva ; Németh, Zoltán ; Pápai, Mátyás Imre ; Rozsályi, Emese ; Sárosiné Szemes, Dorottya ; Cho, Hana ; Mukherjee, Sriparna ; Liu, Chang ; Kim, Tae Kyu ; Schoenlein, Robert W. ; Southworth, Stephen H. ; Young, Linda ; Jakubikova, Elena ; Huse, Nils ; Vankó, György ; Bressler, Christian ; McCusker, James K.
in: Inorganic Chemistry, vol: 58, issue: 14, pages: 9341-9350

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1021/acs.inorgchem.9b01063