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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Publikationer rss feed

2019
 

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

 

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

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

  PDF

Perspective: Preservation of coherence in photophysical processes

Sølling, Theis Ivan ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 5, issue: 6

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1063/1.5079265

 

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


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22 FEBRUAR 2019