Personal profile
Profile
My field of research is theoretical and computational physical chemistry with emphasis on chemical dynamics. Research topics include quantum theory, semi-classical mechanics, reaction dynamics and ultrafast time-resolved experimental techniques; with applications to photochemistry, (photo-)catalysis, and solar cells.
Computational techniques include electronic-structure and wave-packet quantum calculations, semi-classical methods, and Molecular Dynamics simulations; using own codes, freeware, and commercial program suites.
Collaborators are both theoretical and experimental groups at DTU Chemistry and Physics, University of Copenhagen, and in France, Germany, South Korea, Spain, Sweden, and USA.
Other information
Visiting Lecturer, Department of Chemistry, KAIST, Daejeon, South Korea, 2006
Young Researcher, Departement de Chimie, Ecole Normale Superieure, Paris, France, 2001-2002
Postdoctoral Scholar, Division of Chemistry, Caltech, Pasadena, CA, USA, 1997-2001
Visiting Scientist, Center for Advanced Studies and Research, Mexico City, Mexico, 1997
Research assistant, Department of Physics, Harvard University, Cambridge, MA, USA, 1994-95
Education/Academic qualification
Ph.D., DTU
1994 → 1997
M.Sc., DTU
1988 → 1993
Keywords
- User defined:
- Theoretical Chemistry
- Computational Chemistry
- Chemical Dynamics
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy
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Collaborations and top research areas from the last five years
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Analysis strategies for time-resolved X-ray solution scattering at high repetition rate XFEL sources
Haubro, M. L., Zederkof, D. B., Khakhulin, D., Yousef, H., Jiang, Y., Macias, I. J. B., Kluyver, T., Lima, F., Biednov, M., Milne, C., Uemura, Y., Zalden, P., Wang, H., Dohn, A. O., Mitterer, K., Markmann, V., Ohlson, O., Wachter-Lehn, M. T., Lenzen, P. & Jensen, B. K. & 8 others, , 2026, In: Journal of Synchrotron Radiation. 33, p. 18-31Research output: Contribution to journal › Journal article › Research › peer-review
Open Access -
Structure and ultrafast dynamics of tri-nuclear Ag-/Tl-Pt2POP4 complexes in solution
Lenzen, P., Haldrup, K., Dohn, A. O., Beyer, F., Biasin, E., Christensen, M., Hansen, B. L., Harlang, T., Kjær, K. S., Laursen, M. G., Vester, P., van Driel, T. B., Chollet, M., Glownia, J. M., Hartsock, R. J., Lemke, H. T., Nelson, S., Song, S., Pedersen, K. S. & Gaffney, K. J. & 2 others, , 2025, In: Structural Dynamics. 12, 4, 15 p., 044902.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile27 Downloads (Orbit) -
Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering
Powers-Riggs, N. E., Birgisson, B. O., Raj, S. L., Biasin, E., Lenzen, P., Zederkof, D. B., Haubro, M., Tveiten, D. K. V., Hartsock, R. W., van Driel, T. B., Kunnus, K., Chollet, M., Robinson, J. S., Nelson, S., Forbes, R., Haldrup, K., Pedersen, K. S., Levi, G., Ougaard Dohn, A. & Jónsson, H. & 4 others, , 2024, In: Journal of the American Chemical Society. 146, p. 13962−13973Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile11 Downloads (Orbit) -
Real-time structural dynamics of the ultrafast solvation process around photo-excited aqueous halides
Markmann, V., Pan, J., Hansen, B. L., Haubro, M. L., Nimmrich, A., Lenzen, P., Levantino, M., Katayama, T., Adachi, S. I., Gorski-Bilke, S., Temps, F., Dohn, A. O., Møller, K. B., Nielsen, M. M. & Haldrup, K., 2024, In: Chemical Science. 15, 29, p. 11391-11401Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile64 Downloads (Orbit) -
A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation
Schnack-Petersen, A. K., Pápai, M., Coriani, S. & Møller, K. B., 2023, In: Structural Dynamics. 10, 3, 15 p., 034102.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile138 Downloads (Orbit)
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Multiscale Models of Corrosion Processes in Molten Salts
Heegaard, T. N. (PhD Student), Castelli, I. E. (Main Supervisor), Castillo Robles, J. M. (Supervisor), Møller, K. B. (Supervisor) & Vegge, T. (Supervisor)
01/09/2025 → 31/08/2028
Project: PhD
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Theoretical X-ray spectroscopy to unravel ultrafast electron relaxation pathways in functional molecules
Knudsen, R. M. H. (PhD Student), Coriani, S. (Main Supervisor), Møller, K. B. (Supervisor) & Bokarev, S. (Supervisor)
15/08/2025 → 14/08/2028
Project: PhD
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Thermophysical properties of fluoride fuel salts for molten salt reactors
Guarnieri, M. (PhD Student), Lauritzen, B. (Main Supervisor), Hald, J. (Supervisor), Møller, K. B. (Supervisor) & Chambon, A. (Supervisor)
01/02/2025 → 31/01/2028
Project: PhD
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Prediction of Nuclear Fission Products Behavior in a Molten Salt Reactor
Korsgaard, A. F. (PhD Student), Møller, K. B. (Main Supervisor), Yan, W. (Supervisor) & Ruszczynski, L. (Supervisor)
15/08/2024 → 12/10/2027
Project: PhD
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Ultrafast X-ray Studies of Charge and Ion Transfer in Li-rich Battery Materials
Wachter-Lehn, M. T. (PhD Student), Nielsen, M. M. (Main Supervisor), Haldrup, K. (Supervisor) & Møller, K. B. (Supervisor)
01/03/2024 → 28/02/2027
Project: PhD
Activities
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Nuclear Engineering Educational Workshop
Ladenburg, J. (Organizer), Lauritzen, B. (Organizer), Hald, J. (Organizer), Li, Q. (Organizer) & Møller, K. B. (Organizer)
24 Feb 2025Activity: Attending an event › Participating in or organising workshops, courses, seminars etc.
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Revealing molecular photodynamics by trajectory surface hopping simulations
Møller, K. B. (Invited speaker)
6 Dec 2022Activity: Talks and presentations › Conference presentations
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Revealing molecular photodynamics by trajectory surface hopping simulations
Møller, K. B. (Invited speaker)
7 Nov 2022 → 11 Nov 2022Activity: Talks and presentations › Conference presentations
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Ultrafast dynamics and X-ray scattering: Theory and simulation, revisited
Møller, K. B. (Invited speaker)
7 Oct 2021 → 8 Oct 2021Activity: Talks and presentations › Conference presentations
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Ultrafast dynamics probed by X-ray scattering
Møller, K. B. (Keynote speaker)
14 Sept 2021 → 17 Sept 2021Activity: Talks and presentations › Conference presentations
Datasets
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Dataset for the article "Polarizable Embedding without Artificial Boundary Polarization"
Kvedaraviciute, S. (Creator), Carrasco-Busturia, D. (Contributor), Møller, K. B. (Supervisor) & Olsen, J. M. H. (Supervisor), Zenodo, 9 Jun 2023
DOI: 10.5281/zenodo.8020540, https://zenodo.org/record/8020540
Dataset