Klaus Braagaard Møller

Klaus Braagaard Møller

Professor

DTU KEMI
Institut for Kemi

Kemi: Faculty
kemi-l-ledergruppe
Fysisk og Biofysisk Kemi: Teoretisk Computer Femtokemi Faculty

Danmarks Tekniske Universitet

Kemitorvet 207

Bygning 206, rum 231

2800 Kgs. Lyngby

Tlf.
Mobil
Fax 45 88 31 36
E-mail kbmo@kemi.dtu.dk
ORCID 0000-0002-9797-7437
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2019
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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     |    År: 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     |    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

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Ultrafast structural dynamics of photo-reactions observed by time-resolved x-ray cross-correlation analysis

Vester, Peter ; Zaluzhnyy, Ivan A. ; Kurta, Ruslan P. ; Møller, Klaus Braagaard ; Biasin, Elisa ; Haldrup, Kristoffer ; Nielsen, Martin Meedom ; Vartanyants, Ivan A.
in: Structural Dynamics, vol: 6, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1063/1.5086374

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Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule

Haldrup, Kristoffer ; Levi, Gianluca ; Biasin, Elisa ; Vester, Peter ; Laursen, Mads Goldschmidt ; Beyer, Frederik ; Kjær, Kasper Skov ; Brandt Van Driel, Tim ; Harlang, Tobias ; Dohn, Asmus O. ; Hartsock, Robert J. ; Nelson, Silke ; Glownia, James M. ; Lemke, Henrik T. ; Christensen, Morten ; Gaffney, Kelly J. ; Henriksen, Niels E. ; Møller, Klaus B. ; Nielsen, Martin M.
in: Physical Review Letters, vol: 122, issue: 6

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1103/PhysRevLett.122.063001

2018
 

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

Biasin, Elisa ; van Driel, Tim B. ; Levi, Gianluca ; Laursen, Mads G. ; Dohn, Asmus O. ; Moltke, Asbjørn ; Vester, Peter ; Hansen, Frederik B. K. ; Kjaer, Kasper S. ; Harlang, Tobias ; Hartsock, Robert ; Christensen, Morten ; Gaffney, Kelly J ; Henriksen, Niels E. ; Møller, Klaus B. ; Haldrup, Kristoffer ; Nielsen, Martin M.
in: Journal of Synchrotron Radiation, vol: 25, issue: 2, pages: 306-315

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1107/S1600577517016964

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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