Klaus Braagaard Møller

Klaus Braagaard Møller

Professor

DTU CHEMISTRY
Department of Chemistry

Kemi: Faculty
kemi-l-ledergruppe
Physical and Biophysical Chemnistry: Theoretical, Computational and Femtochemistry

Technical University of Denmark

Kemitorvet 207

Building 206, room 231

2800 Kgs. Lyngby

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Fax +45 45 88 31 36
E-mail kbmo@kemi.dtu.dk
ORCID 0000-0002-9797-7437
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2020
 

Hot branching dynamics in a light-harvesting iron carbene complex revealed by ultrafast x-ray emission spectroscopy

Tatsuno, Hideyuki ; Kjær, Kasper Skov ; Kunnus, Kristjan ; Harlang, Tobias C. B. ; Timm, Cornelia ; Guo, Meiyuan ; Chabera, Pavel ; Fredin, Lisa A. ; Hartsock, Robert J. ; Reinhard, Marco E. ; Koroidov, Sergey ; Li, Lin ; Cordones, Amy A. ; Gordivska, Olga ; Prakash, Om ; Liu, Yizhu ; Laursen, Mads G. ; Biasin, Elisa ; Hansen, Frederik B. ; Vester, Peter ; Christensen, Morten ; Haldrup, Kristoffer ; Németh, Zoltán ; Sárosiné Szemes, Dorottya ; Bajnóczi, Éva ; Vankó, György ; van Driel, Tim ; Alonso-Mori, Roberto ; Glownia, James M. ; Nelson, Silke ; Sikorski, Marcin ; Lemke, Henrik Till ; Sokaras, Dimosthenis ; Canton, Sophie E. ; Dohn, Asmus O. ; Møller, Klaus B. ; Nielsen, Martin M. ; Gaffney, Kelly J. ; Wärnmark, Kenneth ; Sundström, Villy ; Persson, Petter ; Uhlig, Jens
in: Angewandte Chemie International Edition, vol: 59, issue: 1, pages: 364-372

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/anie.201908065

 

Hot branching dynamics in a light‐harvesting iron carbene complex revealed by ultrafast x‐ray emission spectroscopy

Tatsuno, Hideyuki ; Kjær, Kasper Skov ; Kunnus, Kristjan ; Harlang, Tobias C. B. ; Timm, Cornelia ; Guo, Meiyuan ; Chabera, Pavel ; Fredin, Lisa A. ; Hartsock, Robert W. ; Reinhard, Marco E. ; Koroidov, Sergey ; Li, Lin ; Cordones, Amy ; Gordivska, Olga ; Prakash, Om ; Liu, Yizhu ; Laursen, Mads ; Biasin, Elisa ; Hansen, Frederik Beyer Kjær ; Vester, Peter ; Christensen, Morten ; Haldrup, Kristoffer ; Németh, Zoltán ; Sárosiné Szemes, Dorottya ; Bajnóczi, Éva ; Vankó, György ; van Driel, Tim B. ; Alonso-Mori, Roberto ; Glownia, James ; Nelson, Silke ; Sikorski, Marcin ; Lemke, Henrik Till ; Sokaras, Dimosthenis ; Canton, Sophie E. ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Gaffney, Kelly J. ; Wärnmark, Kenneth ; Sundström, Villy ; Persson, Petter ; Uhlig, Jens
in: Angewandte Chemie, vol: 132, issue: 1, pages: 372-380

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/ange.201908065

  PDF

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     |    Year: 2020     |    DOI: https://doi.org/10.1038/s41467-020-14468-w

2019
  PDF

Electronic Coherence in Ultrafast X-Ray Scattering from Molecular Wave Packets

Simmermacher, Mats ; Henriksen, Niels E. ; Møller, Klaus B. ; Moreno Carrascosa, Andrés ; Kirrander, Adam
in: Physical Review Letters, vol: 122, issue: 7

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1103/PhysRevLett.122.073003

 

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     |    Year: 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     |    Year: 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     |    Year: 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     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpclett.9b01522

  PDF

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     |    Year: 2019     |    DOI: https://doi.org/10.1063/1.5115204

  PDF

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