Organisation profile
Organisation profile
The Section of Physical Chemistry comprises activities within pure and applied physical chemistry. It covers both microscopic atomic-level descriptions and the macroscopic thermodynamic approach. Common themes are determination of structure and behaviour of small to medium-sized molecules as well as proteins, and many projects involve spectroscopy, scattering, and computer modelling.
The research areas are Biophysical and Biomedicinal Chemistry, IR, THz, and Raman Spectroscopy, High Pressure Phase Behaviour for Oil and Gas Production, Protein and X-ray Crystallography, Polymers and Functional Interfaces; Theoretical, Computational, and Femtochemistry.
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. Our work contributes towards the following SDG(s):
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SDG 3 Good Health and Well-being -
SDG 7 Affordable and Clean Energy -
SDG 12 Responsible Consumption and Production
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Collaborations and top research areas from the last five years
Profiles
Research output
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A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities
Grigorash, D., Müller, S., Heid, E., Neese, F., Liakos, D. G., Riplinger, C., Garcia-Ratés, M., Paricaud, P., Stenby, E. H., Smirnova, I. & Yan, W., 1 Jan 2026, In: Chemical Engineering Science. 319, 122170.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile50 Downloads (Orbit) -
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 -
Aqueous Instability of the Chalcogenide Perovskite BaZrS3
Meng, J. & Lan, Z., 2026, In: Nano Letters. 26, 1, p. 197-204 26 p.Research output: Contribution to journal › Letter › peer-review
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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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On the understanding of ion pairing in aqueous polyelectrolyte systems
Shamsabadi, A. (PhD Student), Thormann, E. (Main Supervisor) & Meier, S. (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
Activities
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Modeling Spectroscopic Observables on Classic and Hybrid Quantum Computers
Coriani, S. (Invited speaker)
26 Jun 2025Activity: Talks and presentations › Conference presentations
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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.
Datasets
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Dataset for the article "Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds"
Carrasco-Busturia, D. (Creator) & Olsen, J. M. H. (Supervisor), Zenodo, 6 Jun 2023
DOI: 10.5281/zenodo.8010227, https://zenodo.org/record/8010227
Dataset
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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