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

Få tilsendt vCard på e-mail.

Publikationer
Projekter
Loading

Publikationer rss feed

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

  PDF

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

 

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

 

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
  PDF

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