Publications

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Powers-Riggs, Natalia E. ; Birgisson, Benedikt O. ; Raj, Sumana L. ; Biasin, Elisa ; Lenzen, Philipp ; Zederkof, Diana Bregenholt ; Haubro, Morten ; Tveiten, Dagrún K.V. ; Hartsock, Robert W. ; van Driel, Tim B. ; Kunnus, Kristjan ; Chollet, Matthieu ; Robinson, Joseph S. ; Nelson, Silke ; Forbes, Ruaridh ; Haldrup, Kristoffer ; Pedersen, Kasper S. ; Levi, Gianluca ; Ougaard Dohn, Asmus ; Jónsson, Hannes ; Mo̷ller, Klaus Braagaard ; Natan, Adi ; Nielsen, Martin Meedom ; Gaffney, Kelly J.
in: Journal of the American Chemical Society, vol: 146, pages: 13962−13973

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/jacs.4c00817

Real-time structural dynamics of the ultrafast solvation process around photo-excited aqueous halides

Markmann, Verena ; Pan, Jaysree ; Hansen, Bianca L. ; Haubro, Morten L. ; Nimmrich, Amke ; Lenzen, Philipp ; Levantino, Matteo ; Katayama, Tetsuo ; Adachi, Shin Ichi ; Gorski-Bilke, Simone ; Temps, Friedrich ; Dohn, Asmus O. ; Møller, Klaus B. ; Nielsen, Martin M. ; Haldrup, Kristoffer
in: Chemical Science, vol: 15, issue: 29, pages: 11391-11401

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1039/d4sc01912a

A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1063/4.0000183

Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations

Dohn, A. O. ; Markmann, V. ; Nimmrich, A. ; Haldrup, K. ; Møller, K. B. ; Nielsen, M. M.
in: Journal of Chemical Physics, vol: 159, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1063/5.0164365

Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

Kurta, Ruslan P. ; van Driel, Tim B. ; Dohn, Asmus O. ; Berberich, Tim B. ; Nelson, Silke ; Zaluzhnyy, Ivan A. ; Mukharamova, Nastasia ; Lapkin, Dmitry ; Zederkof, Diana B. ; Seaberg, Matthew ; Pedersen, Kasper S. ; Kjær, Kasper S. ; Rippy, Geoffery Ian ; Biasin, Elisa ; Møller, Klaus B. ; Gelisio, Luca ; Haldrup, Kristoffer ; Vartanyants, Ivan A. ; Nielsen, Martin M.
in: Physical Chemistry Chemical Physics, vol: 25, issue: 35, pages: 23417-23434

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1039/d3cp01257c

Polarizable Embedding without Artificial Boundary Polarization

Kvedaravičiūtė, Sonata ; Carrasco-Busturia, David ; Møller, Klaus B. ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5122-5141

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1021/acs.jctc.3c00434

Ultrafast Jahn-Teller Photoswitching in Cobalt Single-Ion Magnets

Canton, Sophie E. ; Biednov, Mykola ; Pápai, Mátyás ; Lima, Frederico A. ; Choi, Tae Kyu ; Otte, Florian ; Jiang, Yifeng ; Frankenberger, Paul ; Knoll, Martin ; Zalden, Peter ; Gawelda, Wojciech ; Rahaman, Ahibur ; Møller, Klaus B. ; Milne, Christopher ; Gosztola, David J. ; Zheng, Kaibo ; Retegan, Marius ; Khakhulin, Dmitry
in: Advanced Science, vol: 10, issue: 21

Type: Journal article (Peer reviewed)

Status: Published | Year: 2023 | DOI: https://doi.org/10.1002/advs.202206880

Azobenzene photoisomerization dynamics

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Møller, Klaus Braagaard
in: Journal of Photochemistry and Photobiology, A: Chemistry, vol: 428

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.jphotochem.2022.113869

Disentangling the resonant Auger spectra of ozone

Tenorio, Bruno Nunes Cabral ; Møller, Klaus B. ; Decleva, Piero ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1039/d2cp03709b

Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations

Zederkof, Diana Bregenholt ; Møller, Klaus B. ; Nielsen, Martin M. ; Haldrup, Kristoffer ; González, Leticia ; Mai, Sebastian
in: Journal of the American Chemical Society, vol: 144, issue: 28, pages: 12861-12873

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/jacs.2c04505

Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering

Vester, Peter ; Kubicek, Katharina ; Alonso-Mori, Roberto ; Assefa, Tadesse ; Biasin, Elisa ; Christensen, Morten ; Dohn, Asmus O. ; van Driel, Tim B. ; Galler, Andreas ; Gawelda, Wojciech ; Harlang, Tobias C. B. ; Henriksen, Niels E. ; Kjær, Kasper S. ; Kuhlman, Thomas S. ; Németh, Zoltán ; Nurekeyev, Zhangatay ; Pápai, Mátyás ; Rittman, Jochen ; Vankó, György ; Yavas, Hasan ; Zederkof, Diana B. ; Bergmann, Uwe ; Nielsen, Martin M. ; Møller, Klaus B. ; Haldrup, Kristoffer ; Bressler, Christian
in: Journal of Chemical Physics, vol: 157, issue: 22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1063/5.0107224

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Tsuru, Shota ; Vidal, Marta Lopez ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Structural Dynamics, vol: 8, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/4.0000070

Femtochemistry of bimolecular reactions from weakly bound complexes

Voute, Alexandre ; Gatti, Fabien ; Møller, Klaus B. ; Henriksen, Niels E.
in: Physical Chemistry Chemical Physics, vol: 23, issue: 48, pages: 27207-27226

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1039/d1cp04391a

Trajectory surface-hopping photoinduced dynamics from Rydberg states of trimethylamine

Pápai, Mátyás Imre ; Li, Xusong ; Nielsen, Martin M. ; Møller, Klaus Braagaard
in: Physical Chemistry Chemical Physics, vol: 23, issue: 18, pages: 10964-10977

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1039/d1cp00771h

Ultrafast Rotational and Translational Energy Relaxation in Neat Liquids

Petersen, Jakob ; Møller, Klaus B. ; Hynes, James T. ; Rey, Rossend
in: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol: 125, issue: 46, pages: 12806–12819

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jpcb.1c08014

X-ray transient absorption reveals the ¹A_u (nπ*) state of pyrazine in electronic relaxation

Scutelnic, Valeriu ; Tsuru, Shota ; Pápai, Mátyás ; Yang, Zheyue ; Epshtein, Michael ; Xue, Tian ; Haugen, Eric ; Kobayashi, Yuki ; Krylov, Anna I. ; Møller, Klaus B. ; Coriani, Sonia ; Leone, Stephen R.
in: Nature Communications, vol: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1038/s41467-021-25045-0

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

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

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

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

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

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

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

Theoretical Investigation on the Control of Macrocyclic Dihydroazulene/Azobenzene Photoswitches

Abedi, Mostafa ; Pápai, Mátyás ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Nielsen, Mogens Brøndsted ; Mikkelsen, Kurt V.
in: Journal of Physical Chemistry C, vol: 123, issue: 42, pages: 25579-25584

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jpcc.9b06975

Theory of ultrafast x-ray scattering by molecules in the gas phase

Simmermacher, Mats ; Moreno Carrascosa, Andrés ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Kirrander, Adam
in: Journal of Chemical Physics, vol: 151, issue: 17

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5110040

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Tsuru, Shota ; Vidal, Marta L. ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5115154

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 | Year: 2019 | DOI: https://doi.org/10.1063/1.5086374

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 | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevLett.122.063001

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 | Year: 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 | Year: 2018 | DOI: https://doi.org/10.1021/acs.jctc.8b00135

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 | Year: 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 | Year: 2018 | DOI: https://doi.org/10.1021/acs.jpcc.8b00301

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 | Year: 2017 | DOI: https://doi.org/10.1021/acs.jctc.7b00621

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 | Year: 2017 | DOI: https://doi.org/10.1021/acs.orglett.7b01386

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 | Year: 2017 | DOI: https://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, vol: 19, issue: 40, pages: 27266-27274

Type: Journal article (Peer reviewed)

Status: Published | Year: 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
Presented at: 253rd American Chemical Society National Meeting & Exposition

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published | Year: 2017

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 | Year: 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 | Year: 2016 | DOI: https://doi.org/10.1021/acs.jpca.6b07728

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, vol: 21, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.3390/molecules21020235

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, vol: 49, issue: 5

Type: Comment/debate (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1088/0953-4075/49/5/059501

Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex

Pápai, Mátyás Imre ; Penfold, Thomas J. ; Møller, Klaus Braagaard
in: The Journal of Physical Chemistry Part C, vol: 120, issue: 31, pages: 17234-17241

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jpcc.6b05023

Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis

Dohn, Asmus Ougaard ; Kjær, Kasper Skov ; Harlang, Tobias B. ; Canton, Sophie E. ; Nielsen, Martin Meedom ; Møller, Klaus Braagaard
in: Inorganic Chemistry, vol: 55, issue: 20, pages: 10637-10644

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.inorgchem.6b01840

Elucidating the Ultrafast Dynamics of Photoinduced Charge Separation in Metalloporphyrin-Fullerene Dyads Across the Electromagnetic Spectrum

Zhang, J. ; Pápai, Mátyás Imre ; Hirsch, A. ; Jennings, G. ; Kurtz, C. A. ; Møller, Klaus Braagaard ; Lomoth, R. ; Gosztola, D. ; Zhang, X. ; Canton, S. E.
in: The Journal of Physical Chemistry Part C, vol: 120, issue: 35, pages: 19537-19546

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jpcc.6b06005

Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)₂]²⁺

Biasin, Elisa ; Brandt van Driel, Tim ; Kjær, Kasper Skov ; Dohn, Asmus Ougaard ; Christensen, Morten ; Harlang, Tobias ; Chabera, Pavel ; Liu, Yizhu ; Uhlig, Jens ; Pápai, Mátyás Imre ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Haldrup, Kristoffer
in: Physical Review Letters, vol: 117, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1103/PhysRevLett.117.013002

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, vol: 120, issue: 6, pages: 1158-1168

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1021/acs.jpcb.5b12471

Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy

Penfold, T. J. ; Pápai, Mátyás Imre ; Rozgonyi, T. ; Møller, Klaus Braagaard ; Vankó, G.
in: Faraday Discussions, vol: 194, pages: 731-746

Type: Journal article (Peer reviewed)

Status: Published | Year: 2016 | DOI: https://doi.org/10.1039/C6FD00070C

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+)

Vanko, Gyoergy ; Bordage, Amelie ; Pápai, Mátyás Imre ; Haldrup, Kristoffer ; Gatzel, Pieter ; March, Anne Marie ; Doumy, Gilles ; Britz, Alexander ; Galler, Andreas ; Assefa, Tadesse ; Cabaret, Delphine ; Juhin, Amelie ; Brandt van Driel, Tim ; Kjær, Kasper Skov ; Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Lemke, Henrik Till ; Gallo, Erik ; Rovezzi, Mauro ; Nemeth, Zoltan ; Rozsalyi, Emese ; Rozgonyi, Tams ; Uhlig, Jens ; Sundstrom, Villy ; Nielsen, Martin Meedom ; Young, Linda ; Southworth, Stephen H. ; Bressler, Christian ; Gawelda, Wojciech
in: The Journal of Physical Chemistry Part C, vol: 119, issue: 11, pages: 5888-5902

Type: Journal article (Peer reviewed)

Status: Published | Year: 2015 | DOI: https://doi.org/10.1021/acs.jpcc.5b00557

On the calculation of x-ray scattering signals from pairwise radial distribution functions

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, vol: 48, issue: 24

Type: Journal article (Peer reviewed)

Status: Published | Year: 2015 | DOI: https://doi.org/10.1088/0953-4075/48/24/244010

Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

Canton, Sophie E. ; Kjær, Kasper S. ; Vankó, György ; Brandt van Driel, Tim ; Dohn, Asmus Ougaard ; Adachi, Shin-ichi ; Bordage, Amélie ; Bressler, Christian ; Chabera, Pavel ; Christensen, Morten ; Galler, Andreas ; Gawelda, Wojciech ; Gosztola, David ; Haldrup, Kristoffer ; Harlang, Tobias ; Liu, Yizhu ; Møller, Klaus Braagaard ; Németh, Zoltán ; Nozawa, Shunsuke ; Pápai, Mátyás Imre ; Sato, Tokushi ; Sato, Takahiro ; Suarez-Alcantara, Karina ; Togashi, Tadashi ; Tono, Kensuke ; Uhlig, Jens ; Vithanage, Dimali A. ; Wärnmark, Kenneth ; Yabashi, Makina ; Zhang, Jianxin ; Sundström, Villy ; Nielsen, Martin Meedom
in: Nature Communications, vol: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2015 | DOI: https://doi.org/10.1038/ncomms7359

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects

Dohn, Asmus Ougaard ; Jónsson, Elvar Örn ; Kjær, Kasper Skov ; Brandt van Driel, Tim ; Nielsen, Martin Meedom ; Jacobsen, Karsten Wedel ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: The Journal of Physical Chemistry Letters, vol: 5, issue: 14, pages: 2414-2418

Type: Journal article (Peer reviewed)

Status: Published | Year: 2014 | DOI: https://doi.org/10.1021/jz500850s

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

Wolf, T. J. A. ; Kuhlman, Thomas Scheby ; Schalk, O. ; Martínez, T. J. ; Møller, Klaus Braagaard ; Stolow, A. ; Unterreiner, A.-N.
in: Physical Chemistry Chemical Physics, vol: 16, pages: 11770-11779

Type: Journal article (Peer reviewed)

Status: Published | Year: 2014 | DOI: https://doi.org/10.1039/c4cp00977k

The Non-Ergodic Nature of Internal Conversion

Sølling, Theis I. ; Kuhlman, Thomas Scheby ; Stephansen, Anne B. ; Klein, Liv B. ; Møller, Klaus Braagaard
in: ChemPhysChem, vol: 15, pages: 249 – 259

Type: Journal article (Peer reviewed)

Status: Published | Year: 2014 | DOI: https://doi.org/10.1002/cphc.201300926

Time-resolved photoelectron spectroscopy and ab initio multiple spawning studies of hexamethylcyclopentadiene

Wolf, T. J. A. ; Kuhlman, Thomas Scheby ; Schalk, O. ; Martínez, T. J. ; Møller, Klaus Braagaard ; Stolow, A. ; Unterreiner, A.-N.
part of: Ultrafast Phenomena XIX. Proceedings of the International Conference on Ultrafast Phenomena 2014, pages: 184-187, 2014
Presented at: 19th International Conference on Ultrafast Phenomena 2014

Type: Article in proceedings (Peer reviewed)

Status: Published | Year: 2014 | DOI: https://doi.org/10.1364/UP.2014.07.Mon.B.5

Back Cover: Pulling the Levers of Photophysics: How Structure Controls the Rate of Energy Dissipation

Kuhlman, Thomas Scheby ; Pittelkow, Michael ; Sølling, Theis Ivan ; Møller, Klaus Braagaard
in: Angewandte Chemie International Edition, vol: 52, issue: 8, pages: 2374

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1002/anie.201300344

Filming the Birth of Molecules and Accompanying Solvent Rearrangement

Lee, Jae Hyuk ; Wulff, Michael ; Bratos, Savo ; Petersen, Jakob ; Guerin, Laurent ; Leicknam, Jean-Claude ; Cammarata, Marco ; Kong, Qingyu ; Kim, Jeongho ; Møller, Klaus Braagaard ; Ihee, Hyotcherl
in: Journal of the American Chemical Society, vol: 135, pages: 3255−3261

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1021/ja312513w

Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Dohn, Asmus Ougaard ; Møller, Klaus Braagaard ; Sauer, Stephan P. A.
in: Current Inorganic Chemistry, vol: 3, pages: 213-219

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013

Pulling the levers of photophysics

Kuhlman, Thomas Scheby ; Pittelkow, Michael ; Sølling, Theis Ivan ; Møller, Klaus Braagaard
in: Angewandte Chemie International Edition, vol: 52, issue: 8, pages: 2247-2250

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1002/anie.201208197

Pulling the Levers of Photophysics: How Structure Controls the Rate of Energy Dissipation

Kuhlman, Thomas Scheby ; Pittelkow, Michael ; Sølling, Theis I. ; Møller, Klaus Braagaard
in: Angewandte Chemie, vol: 125, issue: 8, pages: 2303-2306

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1002/ange.201208197

Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

Kuhlman, T. S. ; Sauer, Stephan P. A. ; Solling, T. I. ; Møller, Klaus Braagaard
in: E P J Web of Conferences, vol: 41
Presented at: 18th International Conference on Ultrafast Phenomena (UP 2012)

Type: Conference article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1051/epjconf/20134102033

Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts

Canton, Sophie E. ; Zhang, Xiaoyi ; Zhang, Jianxin ; Brandt van Driel, Tim ; Kjaer, Kasper S. ; Haldrup, Martin Kristoffer ; Chabera, Pavel ; Harlang, Tobias ; Suarez-Alcantara, Karina ; Liu, Yizhu ; Pérez, Jorge ; Bordage, Amélie ; Pápai, Mátyás Imre ; Vankó, György ; Jennings, Guy ; Kurtz, Charles A. ; Rovezzi, Mauro ; Glatzel, Pieter ; Smolentsev, Grigory ; Uhlig, Jens ; Dohn, Asmus Ougaard ; Christensen, Morten ; Galler, Andreas ; Gawelda, Wojciech ; Bressler, Christian ; Lemke, Henrik T. ; Møller, Klaus Braagaard ; Nielsen, Martin Meedom ; Lomoth, Reiner ; Wärnmark, Kenneth ; Sundström, Villy
in: The Journal of Physical Chemistry Letters, vol: 4, issue: 11, pages: 1972-1976

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1021/jz401016h

Ultrafast Librational Relaxation of H2O in Liquid Water

Petersen, Jakob ; Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
in: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol: 117, issue: 16, pages: 4541-4552

Type: Journal article (Peer reviewed)

Status: Published | Year: 2013 | DOI: https://doi.org/10.1021/jp308648u

Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes.

Kuhlman, Thomas Scheby ; Glover, William J ; Mori, Toshifumi ; Møller, Klaus Braagaard ; Martínez, Todd J
in: Faraday Discussions, vol: 157, pages: 193-212

Type: Journal article (Peer reviewed)

Status: Published | Year: 2012

Coherent Motion Reveals Non‐Ergodic Nature of Internal Conversion between Excited States

Kuhlman, Thomas Scheby ; Sølling, Theis I. ; Møller, Klaus Braagaard
in: ChemPhysChem, vol: 13, issue: 3, pages: 820-827

Type: Journal article (Peer reviewed)

Status: Published | Year: 2012 | DOI: https://doi.org/10.1002/cphc.201100929

Simulating the Ultrafast Excited State Dynamics of Cyclopentadiene and 1,2,3,4-tetramethylcyclopentadiene

Kuhlman, Thomas Scheby ; Glover, Will J. ; Mori, Toshifumi ; Møller, Klaus Braagaard ; Martinez, Todd J.
Presented at: CECAM conference

Type: Poster

Status: Published | Year: 2012

Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

Kuhlman, Thomas Scheby ; Sauer, Stephan P.A. ; Sølling, Theis I. ; Møller, Klaus Braagaard
in: Journal of Chemical Physics, vol: 137, pages: Paper 22A522

Type: Journal article (Peer reviewed)

Status: Published | Year: 2012 | DOI: https://doi.org/10.1063/1.4742313

Time-Resolved X-Ray Diffraction: The Dynamics of the Chemical Bond

Møller, Klaus Braagaard ; Henriksen, Niels Engholm
part of: Molecular Electronic Structures of Transition Metal Complexes I, pages: 185-211, 2012

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2012

Validity of the Bersohn–Zewail model beyond justification

Petersen, Jakob ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Chemical Physics Letters, vol: 539-540, pages: 234-238

Type: Journal article (Peer reviewed)

Status: Published | Year: 2012 | DOI: https://doi.org/10.1016/j.cplett.2012.05.022

Initial Dynamics of The Norrish Type I Reaction in Acetone: Probing Wave Packet Motion

Brogaard, Rasmus Y. ; Sølling, Theis I. ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 115, issue: 5, pages: 556-561

Type: Journal article (Peer reviewed)

Status: Published | Year: 2011 | DOI: https://doi.org/10.1021/jp1084197

Real-Time Probing of Structural Dynamics by Interaction between Chromophores

Brogaard, Rasmus Y. ; Møller, Klaus Braagaard ; Sølling, Theis Ivan
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 115, pages: 12120-12125

Type: Journal article (Peer reviewed)

Status: Published | Year: 2011 | DOI: https://doi.org/10.1021/jp2072588

Interpretation of the ultrafast photoinduced processes in pentacene thin films

Kuhlman, Thomas Scheby ; Kongsted, Jacob ; Mikkelsen, Kurt V. ; Møller, Klaus Braagaard ; Sølling, Theis I.
in: Journal of the American Chemical Society, vol: 132, issue: 10, pages: 3431-3439

Type: Journal article (Peer reviewed)

Status: Published | Year: 2010 | DOI: https://doi.org/10.1021/ja909166s

On the interpretation of time-resolved anisotropic diffraction patterns

Lorenz, Ulf ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: New Journal of Physics, vol: 12, issue: 11, pages: 113022

Type: Journal article (Peer reviewed)

Status: Published | Year: 2010 | DOI: https://doi.org/10.1088/1367-2630/12/11/113022

Theory and Simulation of Time-resolved X-ray Diffraction

Møller, Klaus Braagaard
Presented at: Banff Meeting on Structural Dynamics

Type: Conference abstract for conference

Status: Published | Year: 2010

Theory of time-resolved inelastic x-ray diffraction

Lorenz, Ulf ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Physical Review A, vol: 81, issue: 2, pages: 023422

Type: Journal article (Peer reviewed)

Status: Published | Year: 2010 | DOI: https://doi.org/10.1103/PhysRevA.81.023422

Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

Kuhlman, Thomas Scheby ; Mikkelsen, Kurt V. ; Møller, Klaus Braagaard ; Sølling, Theis I.
in: Chemical Physics Letters, vol: 478, issue: 4-6, pages: 127-131

Type: Journal article (Peer reviewed)

Status: Published | Year: 2009 | DOI: https://doi.org/10.1016/j.cplett.2009.07.067

Comment on "Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction"

Kuhlman, Thomas ; Lemke, Henrik T. ; Sølling, Theis I. ; Velardez, Gustavo ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 113, issue: 24, pages: 6849-6850

Type: Journal article (Peer reviewed)

Status: Published | Year: 2009 | DOI: https://doi.org/10.1021/jp902492p

Theory and application of time-resolved x-ray diffraction

Møller, Klaus Braagaard
part of: Visualizing structures, 2009, Lyngby
Presented at: 39th Danish Crystallographer Meeting

Type: Conference abstract in proceedings

Status: Published | Year: 2009

New insights on the photodynamics of acetone excited with 270 nm femtosecond pulses

Rusteika, N. ; Møller, Klaus Braagaard ; Sølling, T.I.
in: Chemical Physics Letters, vol: 461, pages: 193-197

Type: Journal article (Peer reviewed)

Status: Published | Year: 2008 | DOI: https://doi.org/10.1016/j.cplett.2008.06.079

On the theory of time-resolved x-ray diffraction

Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, The, vol: 112, issue: 2, pages: 558-567

Type: Journal article (Peer reviewed)

Status: Published | Year: 2008 | DOI: https://doi.org/10.1021/jp075497e

Selective bond breakage within the HOD molecule using optimized femtosecond ultraviolet laser pulses

Tiwari, Ashwani Kumar ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Physical Review A, vol: 78, issue: 6, pages: 065402

Type: Journal article (Peer reviewed)

Status: Published | Year: 2008 | DOI: https://doi.org/10.1103/PhysRevA.78.065402

Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction

Velardez, Gustavo ; Lemke, H. T. ; Breiby, D.W. ; Nielsen, Martin Meedom ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Journal of Physical Chemistry A, vol: 112, issue: 35, pages: 8179-8187

Type: Journal article (Peer reviewed)

Status: Published | Year: 2008 | DOI: https://doi.org/10.1021/jp8016375

Wave Packet Simulation of Nonadiabatic Dynamics in Highly Excited 1,3-Dibromopropane

Brogaard, Rasmus Y. ; Møller, Klaus Braagaard ; Sølling, Theis Ivan
in: Journal of Physical Chemistry A, vol: 112, issue: 42, pages: 10481-10486

Type: Journal article (Peer reviewed)

Status: Published | Year: 2008 | DOI: https://doi.org/10.1021/jp805273w

Controlling the spreading of wave packets of a dissociating molecule

Tiwari, Ashwani Kumar ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Chemical Physics Letters, vol: 450, pages: 6-11

Type: Journal article (Peer reviewed)

Status: Published | Year: 2007 | DOI: https://doi.org/10.1016/j.cplett.2007.10.093

Kan man filme en kemisk reaktion?

Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Petersen, Jakob
part of: Nye Kemiske Horisonter, pages: 148-160, 2007, Lyngby

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2007

Quantum Hydrodynamics And a Moment Approach to Mixed Quantum-Classical Theory

Burghardt, Irene ; Møller, Klaus Braagaard ; Hughes, Keith
part of: Quantum Dynamics of Complex Molecular Systems, pages: 375-406, 2007

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2007

Dissipative quantum dynamics with trajectories

Møller, Klaus Braagaard ; Burghardt, Irene (Invited author)
part of: Dynamics of open quantum systems, pages: 80-89, 2006, Daresbury
Presented at: Dynamics of open quantum systems

Type: Article in proceedings | Invited contribution

Status: Published | Year: 2006

Selective bond breakage in HOD with shaped UV-femtosecond laser pulses

Møller, Klaus Braagaard ; Westtoft, H. C. ; Henriksen, Niels Engholm
in: Chemical Physics Letters, vol: 419, issue: 1-3, pages: 65-69

Type: Journal article (Peer reviewed)

Status: Published | Year: 2006

Isotope effects in the photofragmentation of symmetric molecules: The branching ratio of OD/OH in water

Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Engel, Volker
in: Journal of Chemical Physics, vol: 122, issue: 20, pages: 204320

Type: Journal article (Peer reviewed)

Status: Published | Year: 2005 | DOI: https://doi.org/10.1063/1.1924409

On the coupling between molecular diffusion and solvation shell exchange

Møller, Klaus Braagaard ; Rey, Rossend ; Masia, Marco ; Hynes, James T.
in: Journal of Chemical Physics, vol: 122, issue: 11, pages: 114508

Type: Journal article (Peer reviewed)

Status: Published | Year: 2005 | DOI: https://doi.org/10.1063/1.1863172

Theoretical perspectives on ultrafst IR spectroscopy in water

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
part of: Time Resolved Vibrational Spectroscopy, pages: 195-201, 2005, Florence
Presented at: 11th International Conference on Time-Resolved Vibrational Spectroscopy

Type: Article in proceedings

Status: Published | Year: 2005

Approaches to wave-packet imaging using femtosecond ionization spectroscopy

Gräfe, S. ; Scheidel, D. ; Engel, V. ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Physical Chemistry A, vol: 108, pages: 8954-8960

Type: Journal article (Peer reviewed)

Status: Published | Year: 2004 | DOI: https://doi.org/10.1021/jp040230q

Femtokemi

Henriksen, Niels Engholm ; Møller, Klaus Braagaard ; Sølling, Theis Ivan
in: Dansk Kemi, vol: 85, issue: 8, pages: 15-17

Type: Journal article

Status: Published | Year: 2004

Hydrogen bond dynamics and ultrafast IR spectroscopy of water: a theoretical study

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
in: Journal of Physical Chemistry A, vol: 108, pages: 1275-1289

Type: Journal article (Peer reviewed)

Status: Published | Year: 2004

On ultrafst IR spectroscopy in water

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
part of: Femtochemistry and Femtobiology, pages: 177-180, 2004, Amsterdam
Presented at: 6th International Conference on Femtochemistry

Type: Article in proceedings (Peer reviewed)

Status: Published | Year: 2004

Quantum control fields from instantaneous dynamics

Gräfe, S. ; Marquetand, P. ; Engel, V. ; Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Chemical Physics Letters, vol: 398, pages: 180-185

Type: Journal article (Peer reviewed)

Status: Published | Year: 2004

Quantum hydrodynamics

Møller, Klaus Braagaard ; Burghardt, Irene ; Parlant, Gerard
Presented at: Sanibel Symposium

Type: Poster

Status: Published | Year: 2004

Quantum hydrodynamics: mixed states, dissipation, and a new hybrid quantum-classical approach

Burghardt, Irene ; Møller, Klaus Braagaard ; Parlant, Gerard ; Cederbaum, Lorenz S. ; Bittner, Eric R.
in: International Journal of Quantum Chemistry, vol: 100, pages: 1153-1162

Type: Journal article (Peer reviewed)

Status: Published | Year: 2004

Publikationer