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
Hjemmeside

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2018
 

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

Biasin, Elisa ; Brandt van Driel, Tim ; Levi, Gianluca ; Laursen, Mads ; Dohn, Asmus O. ; Moltke, Asbjørn ; Vester, Peter ; Hansen, Frederik Beyer Kjær ; Kjær, Kasper Skov ; Harlang, Tobias C. B. ; Hartsock, Robert ; Christensen, Morten ; Gaffney, Kelly J ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Haldrup, Kristoffer ; Nielsen, Martin Meedom
in: Journal of Synchrotron Radiation (ISSN: 0909-0495), vol: 25, issue: 2, pages: 306-315, 2018

Type: Journal article (Peer reviewed)

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

 

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 Engholm ; Dohn, Asmus O. ; Møller, Klaus Braagaard
in: The Journal of Physical Chemistry Part C (ISSN: 1932-7447), vol: 122, issue: 13, pages: 7100-7119, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.8b00301

 

How to Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

Pápai, Mátyás Imre ; Simmermacher, Mats ; Penfold, Thomas James ; Møller, Klaus Braagaard ; Rozgonyi, Tamas
in: Journal of Chemical Theory and Computation (ISSN: 1549-9618), vol: 12, issue: 8, pages: 3967-3974, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: http://dx.doi.org/10.1021/acs.jctc.8b00135

2017
  PDF

Solvent-Controlled Chemoselectivity in the Photolytic Release of Hydroxamic Acids and Carboxamides from Solid Support

Qvortrup, Katrine ; Petersen, Rico ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Nielsen, Thomas Eiland
in: Organic Letters (ISSN: 1523-7060), vol: 19, issue: 12, pages: 3263-3266, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: http://dx.doi.org/10.1021/acs.orglett.7b01386

  PDF

Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

Simmermacher, Mats ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Physical Chemistry Chemical Physics (ISSN: 1463-9076), vol: 19, issue: 30, pages: 19740-19749 , 2017

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: http://dx.doi.org/10.1039/c7cp01831b

 

Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution

Jiao, Yishuo ; Adams, Bernhard W. ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Jonsson, Hannes ; Rose-Petruck, Christoph
in: Physical Chemistry Chemical Physics (ISSN: 1463-9076), vol: 19, issue: 40, pages: 27266-27274, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: http://dx.doi.org/10.1039/c7cp02978k

 

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Dohn, A. O. ; Jónsson, E. Ö. ; Levi, Gianluca ; Mortensen, Jens Jørgen ; Lopez-Acevedo, O. ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel ; Ulstrup, Jens ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Jonsson, H.
in: Journal of Chemical Theory and Computation (ISSN: 1549-9618), vol: 13, issue: 12, pages: 6010–6022, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: http://dx.doi.org/10.1021/acs.jctc.7b00621

2016
  PDF

Corrigendum: On the calculation of x-ray scattering signals from pairwise radial distribution functions (2015 J. Phys. B: At. Mol. Opt. Phys. 48 244010)

Dohn, Asmus Ougaard ; Biasin, Elisa ; Haldrup, Kristoffer ; Nielsen, Martin Meedom ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Physics B: Atomic, Molecular and Optical Physics (ISSN: 0953-4075), vol: 49, issue: 5, 2016

Type: Comment/debate (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: http://dx.doi.org/10.1088/0953-4075/49/5/059501

  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 (ISSN: 1420-3049), vol: 21, issue: 2, 2016

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: http://dx.doi.org/10.3390/molecules21020235

 

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 (ISSN: 1520-6106), vol: 120, issue: 6, pages: 1158-1168, 2016

Type: Journal article (Peer reviewed)

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


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25 SEPTEMBER 2018