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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2019
 

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

 

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

 

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

 

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

 

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    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

 

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

2018
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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     |    År: 2018     |    DOI: https://doi.org/10.1021/acs.jctc.8b00135

  PDF

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     |    År: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.8b00301

2017
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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     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.6b12940

2016
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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     |    År: 2016     |    DOI: https://doi.org/10.3390/molecules21020235

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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     |    År: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b05023

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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     |    År: 2016     |    DOI: https://doi.org/10.1021/acs.jpcc.6b06005

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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     |    År: 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     |    År: 2016     |    DOI: https://doi.org/10.1021/acs.jpclett.6b00711

 

Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering

Haldrup, Kristoffer ; Gawelda, Wojciech ; Abela, Rafael ; Alonso-Mori, Roberto ; Bergmann, Uwe ; Bordage, Amelie ; Cammarata, Marco ; Canton, Sophie E. ; Dohn, Asmus Ougaard ; Brandt van Driel, Tim ; Fritz, David M. ; Galler, Andreas ; Glatzel, Pieter ; Harlang, Tobias ; Kjær, Kasper Skov ; Lemke, Henrik T. ; Møller, Klaus Braagaard ; Nemeth, Zoltan ; Pápai, Mátyás Imre ; Sas, Norbert ; Uhlig, Jens ; Zhu, Diling ; Vanko, György ; Sundström, Villy ; Nielsen, Martin Meedom ; Bressler, Christian
in: Journal of physical chemistry b, vol: 120, issue: 6, pages: 1158-1168

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1021/acs.jpcb.5b12471

  PDF

Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy

Penfold, T. J. ; Pápai, Mátyás Imre ; Rozgonyi, T. ; Møller, Klaus Braagaard ; Vankó, G.
in: Faraday Discussions, vol: 194, pages: 731-746

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1039/C6FD00070C

2015
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Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+)

Vanko, Gyoergy ; Bordage, Amelie ; Pápai, Mátyás Imre ; Haldrup, Kristoffer ; Gatzel, Pieter ; March, Anne Marie ; Doumy, Gilles ; Britz, Alexander ; Galler, Andreas ; Assefa, Tadesse ; Cabaret, Delphine ; Juhin, Amelie ; Brandt van Driel, Tim ; Kjær, Kasper Skov ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Lemke, Henrik Till ; Gallo, Erik ; Rovezzi, Mauro ; Nemeth, Zoltan ; Rozsalyi, Emese ; Rozgonyi, Tams ; Uhlig, Jens ; Sundstrom, Villy ; Nielsen, Martin Meedom ; Young, Linda ; Southworth, Stephen H. ; Bressler, Christian ; Gawelda, Wojciech
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 11, pages: 5888-5902

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1021/acs.jpcc.5b00557

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Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Transient Species

March, Anne Marie ; Assefa, Tadesse A. ; Bressler, Christian ; Doumy, Gilles ; Galler, Andreas ; Gawelda, Wojciech ; Kanter, Elliot P. ; Nemeth, Zoltan ; Pápai, Mátyás Imre ; Southworth, Stephen H. ; Young, Linda ; Vanko, Gyoergy
in: Journal of Physical Chemistry C, vol: 119, issue: 26, pages: 14571-14578

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1021/jp511838q

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Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

Canton, Sophie E. ; Kjær, Kasper S. ; Vankó, György ; Brandt van Driel, Tim ; Dohn, Asmus Ougaard ; Adachi, Shin-ichi ; Bordage, Amélie ; Bressler, Christian ; Chabera, Pavel ; Christensen, Morten ; Galler, Andreas ; Gawelda, Wojciech ; Gosztola, David ; Haldrup, Kristoffer ; Harlang, Tobias ; Liu, Yizhu ; Møller, Klaus Braagaard ; Németh, Zoltán ; Nozawa, Shunsuke ; Pápai, Mátyás Imre ; Sato, Tokushi ; Sato, Takahiro ; Suarez-Alcantara, Karina ; Togashi, Tadashi ; Tono, Kensuke ; Uhlig, Jens ; Vithanage, Dimali A. ; Wärnmark, Kenneth ; Yabashi, Makina ; Zhang, Jianxin ; Sundström, Villy ; Nielsen, Martin Meedom
in: Nature Communications, vol: 6

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1038/ncomms7359

 

Watching the dynamics of electrons and atoms at work in solar energy conversion

Canton, S. E. ; Zhang, X. ; Liu, Y. ; Zhang, J. ; Pápai, Mátyás Imre ; Corani, A. ; Smeigh, A. L. ; Smolentsev, G. ; Attenkofer, K. ; Jennings, G. ; Kurtz, C. A. ; Li, F. ; Harlang, T. ; Vithanage, D. ; Chabera, P. ; Bordage, A. ; Sun, L. ; Ott, S. ; Wärnmark, K. ; Sundström, V.
in: Faraday Discussions, vol: 185, issue: 51, pages: 51-68

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1039/c5fd00084j

2014
 

Exceptional Excited-State Lifetime of an Iron(II)-N-Heterocyclic Carbene Complex Explained

Fredin, Lisa A. ; Pápai, Mátyás Imre ; Rozsalyi, Emese ; Vanko, Gyoergy ; Wärnmark, Kenneth ; Sundström, Villy ; Persson, Petter
in: The Journal of Physical Chemistry Letters, vol: 5, issue: 12, pages: 2066-2071

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1021/jz500829w

 

Ferromagnetic Coupling in an Fe[C(SiMe3)(3)](2)/Ferrihydrite Hetero-Mixture Molecular Magnet

Kuzmann, Erno ; Zoppellaro, Giorgio ; Pechousek, Jiri ; Cuda, Jan ; Klencsar, Zoltan ; Homonnay, Zoltan ; Tucek, Jiri ; Szalay, Roland ; Pápai, Mátyás Imre ; Machala, Libor ; Zboril, Radek
in: European Journal of Inorganic Chemistry, vol: 2014, issue: 20, pages: 3178-3183

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1002/ejic.201402033

2013
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On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory

Pápai, Mátyás Imre ; Vanko, Gyoergy
in: Journal of Chemical Theory and Computation, vol: 9, issue: 11, pages: 5004-5020

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1021/ct4007585

 

On the sensitivity of hard X-ray spectroscopies to the chemical state of Br

Bordage, Amelie ; Pápai, Mátyás Imre ; Sas, Norbert S. ; Szlachetko, Jakub ; Nachtegaal, Maarten ; Vanko, Gyoergy
in: Physical Chemistry Chemical Physics, vol: 15, issue: 26, pages: 11088-11098

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1039/c3cp50367d

 

Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts

Canton, Sophie E. ; Zhang, Xiaoyi ; Zhang, Jianxin ; Brandt van Driel, Tim ; Kjaer, Kasper S. ; Haldrup, Martin Kristoffer ; Chabera, Pavel ; Harlang, Tobias ; Suarez-Alcantara, Karina ; Liu, Yizhu ; Pérez, Jorge ; Bordage, Amélie ; Pápai, Mátyás Imre ; Vankó, György ; Jennings, Guy ; Kurtz, Charles A. ; Rovezzi, Mauro ; Glatzel, Pieter ; Smolentsev, Grigory ; Uhlig, Jens ; Dohn, Asmus Ougaard ; Christensen, Morten ; Galler, Andreas ; Gawelda, Wojciech ; Bressler, Christian ; Lemke, Henrik T. ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Lomoth, Reiner ; Wärnmark, Kenneth ; Sundström, Villy
in: The Journal of Physical Chemistry Letters, vol: 4, issue: 11, pages: 1972-1976

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1021/jz401016h

2012
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Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

Pápai, Mátyás Imre ; Vanko, Gyorgy ; de Graaf, Coen ; Rozgonyi, Tamas
in: Journal of Chemical Theory and Computation, vol: 9, issue: 1, pages: 509-519

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1021/ct300932n