DTU Chemistry - Klaus Braagaard Møller

Publikationer rss feed

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     |    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

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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

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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

Type: Journal article (Peer reviewed)

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

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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

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

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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

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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

2017
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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

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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

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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

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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, American Chemical Society
Presented at:
253rd American Chemical Society National Meeting & Exposition

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published     |    Year: 2017

2016
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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

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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

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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

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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

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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

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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

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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

2015
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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

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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

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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

2014
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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, Springer
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

2013
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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

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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

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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

2012
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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

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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

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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, Springer

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

2011
 

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

  PDF

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

2010
 

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

  PDF

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

  PDF

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

2009
 

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

2008
 

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

  PDF

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

2007
 

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

  PDF

Kan man filme en kemisk reaktion?

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

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2007

2006
 

Dissipative quantum dynamics with trajectories

Møller, Klaus Braagaard ; Burghardt, Irene (Invited author)
part of: Dynamics of open quantum systems, pages: 80-89, 2006, CCP6, 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

2005
  PDF

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

  PDF

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, Leo S. Olschki, Florence
Presented at:
11th International Conference on Time-Resolved Vibrational Spectroscopy

Type: Article in proceedings

Status: Published     |    Year: 2005

2004
 

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, Elsevier, 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

 

Supressing the spreading of continuum wave packets via chirped laser pulses

Manescu, C. ; Krause, J. L. ; Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Journal of Physical Chemistry A, vol: 108, pages: 8840-8847

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2004

 

Ultrafast non-Franck-Condon transitions: is it possible?

Henriksen, Niels Engholm ; Møller, Klaus Braagaard
part of: Femtochemistry and Femtobiology, pages: 135-138, 2004, Elsevier, Amsterdam
Presented at:
6th International Conference on Femtochemistry

Type: Article in proceedings (Peer reviewed)

Status: Published     |    Year: 2004

 

Ultrafast non-Franck-Condon transitions via a two-pulse scheme

Møller, Klaus Braagaard ; Henriksen, Niels Engholm
in: Chemical Physics Letters, vol: 385, pages: 134-139

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2004

 

Ultrafast vibrational population dynamics of water and related systems: A theoretical perspective

Rey, Rossend ; Møller, Klaus Braagaard ; Hynes, James T.
in: Chemical Reviews, vol: 104, pages: 1915-1928

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2004

2003
 

Femtosecond IR spectroscopy of water: a theoretical study

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
Presented at:
6th International Conference on Femtochemistry

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2003

 

Femtosecond IR spectroscopy of water: a theoretical study

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
Presented at:
6th International Conference on Femtochemistry

Type: Poster

Status: Published     |    Year: 2003

 

Instantaneous non-vertical electronic transitions with shaped femtosecond laser pulses: Is it possible?

Henriksen, Niels Engholm ; Møller, Klaus Braagaard
Presented at:
6th International Conference on Femtochemistry

Type: Poster

Status: Published     |    Year: 2003

 

Instantaneous non-vertical electronic transitions with shaped femtosecond laser pulses: Is it possible?

Henriksen, Niels Engholm ; Møller, Klaus Braagaard
Presented at:
6th International Conference on Femtochemistry

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2003

  PDF

Instantaneous nonvertical electronic transitions with shaped femtosecond laser pulses: Is it possible?

Henriksen, Niels Engholm ; Møller, Klaus Braagaard
in: Journal of Chemical Physics, vol: 119, issue: 5, pages: 2569-2576

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2003     |    DOI: https://doi.org/10.1063/1.1586701

 

Ultrafast IR spectroscopy of water: a theoretical study

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
Presented at:
11th International Conference on Time-Resolved Vibrational Spectroscopy

Type: Poster

Status: Published     |    Year: 2003

 

Ultrafast IR spectroscopy of water: a theoretical study

Møller, Klaus Braagaard ; Rey, Rossend ; Hynes, James T.
Presented at:
11th International Conference on Time-Resolved Vibrational Spectroscopy

Type: Conference abstract for conference

Status: Published     |    Year: 2003

2002
 

Hydrogen bond dynamics and ultrafast IR spectroscopy of water

Rey, Rossend ; Møller, Klaus Braagaard ; Hynes, James T.
in: Journal of Physical Chemistry A, vol: 106, pages: 11993-11996

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2002

 

Kinetics modeling of dynamics: the case of femtosecond-activated direct reactions

Møller, Klaus Braagaard ; Zewail, Ahmed H.
in: Chemical Physics Letters, vol: 351, issue: 3-4, pages: 281-288

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2002     |    DOI: https://doi.org/10.1016/S0009-2614(01)01380-X

 

Quantum dynamics for dissipative systems: A hydrodynamic perspective

Burghardt, Irene ; Møller, Klaus Braagaard
in: Journal of Chemical Physics, vol: 117, issue: 16, pages: 7409

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2002     |    DOI: https://doi.org/10.1063/1.1509061

2001
 

Femtosecond Activation of Reactions

Møller, Klaus Braagaard ; Zewail, Ahmed H.
part of: Essays in Contemporary Chemistry, pages: 157-188, 2001, Wiley-VCH, Zürich

Type: Book chapter

Status: Published     |    Year: 2001

2000
 

On the role of coherence in the transition from kinetics to dynamics: Theory and application to femtosecond unimolecular reactions

Møller, Klaus Braagaard ; Henriksen, Niels Engholm ; Zewail, A. H.
in: J.Chem.Phys., vol: 113, pages: 10477-10485

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2000

1999
 

Comment on phase-space representation of quantum state vectors

Møller, Klaus Braagaard
in: Journal of Mathematical Physics, vol: 40, pages: 2531-2535

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 1999

 

The concept of coherent resonances in the nuclear motion of bimolecular collisions

Møller, Klaus Braagaard ; Zewail, Ahmed H.
in: Chemical Physics Letters, vol: 309, issue: 1-2, pages: 1-13

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 1999     |    DOI: https://doi.org/10.1016/S0009-2614(99)00667-3

1998
 

Femtosecond dynamics of transition states: the classical saddle-point barrier reactions

Møller, Klaus Braagaard ; Zewail, Ahmed H.
in: Chemical Physics Letters, vol: 295, issue: 1-2, pages: 1-10

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 1998     |    DOI: https://doi.org/10.1016/S0009-2614(98)00927-0

 

Role that separatrices and stochastic webs play in quantum dynamics

Torres-Vega, Go. ; Møller, Klaus Braagaard ; Zuniga-Segundo, A.
in: Physical Review A, vol: 57, pages: 771-780

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 1998