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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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

 

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

 

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

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, J. J. ; Lopez-Acevedo, O. ; Thygesen, K. S. ; Jacobsen, K. W. ; Ulstrup, J. ; Henriksen, N. E. ; Møller, K. B. ; Jonsson, H.
in: Journal of Chemical Theory and Computation, vol: 13, issue: 12, pages: 6010–6022

Type: Journal article (Peer reviewed)

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

  PDF

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

Qvortrup, Katrine ; Petersen, Rico G ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Nielsen, Thomas E
in: Organic Letters, vol: 19, issue: 12, pages: 3263-3266

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://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, vol: 19, issue: 30, pages: 19740-19749

Type: Journal article (Peer reviewed)

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

  PDF

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, vol: 19, issue: 40, pages: 27266-27274

Type: Journal article (Peer reviewed)

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

 

Ultrafast x-ray scattering studies of solvent and solvation dynamics

Gaffney, Kelly ; van Driel, Tim ; Kjær, Kasper Skov ; Hartsock, Robert ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Nielsen, Martin ; Harlang, Tobias C. B.
part of: Proceedings of the 253rd American Chemical Society National Meeting & Exposition, 2018, American Chemical Society
Presented at:
253rd American Chemical Society National Meeting & Exposition

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published     |    År: 2017

2016
  PDF

Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

Brandt van Driel, Tim ; Kjær, Kasper Skov ; Hartsock, Robert W. ; Dohn, Asmus Ougaard ; Harlang, Tobias C. B. ; Chollet, Matthieu ; Christensen, Morten ; Gawelda, Wojciech ; Henriksen, Niels Engholm ; Haldrup, Kristoffer ; Kim, Kyung Hwan ; Ihee, Hyotcherl ; Kim, Jeongho ; Lemke, Henrik Till ; Sun, Zheng ; Sundström, Villy ; Zhang, Wenkai ; Zhu, Diling ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Gaffney, Kelly J.
in: Nature Communications, vol: 7

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1038/ncomms13678

 

Butterfly Deformation Modes in a Photoexcited Pyrazolate-Bridged Pt Complex Measured by Time-Resolved X-Ray Scattering in Solution

Haldrup, Kristoffer ; Dohn, Asmus Ougaard ; Shelby, Megan L. ; Mara, Michael W. ; Stickrath, Andrew B. ; Harpham, Michael R. ; Huang, Jier ; Zhang, Xiaoyi ; Møller, Klaus Braagaard ; Chakraborty, Arnab ; Castellano, Felix N. ; Tiede, David M. ; Chen, Lin X.
in: Journal of Physical Chemistry A, vol: 120, issue: 38, pages: 7475-7483

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1021/acs.jpca.6b07728


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18 NOVEMBER 2018