Department of Chemistry

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 Department of Chemistry Research Research areas and groups Theoretical chemistry Computational Chemistry Publications

Publications

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Thøgersen, J., Bregnhøj, M., Weidner, T. & Jensen, F. (2026). The primary deep-UV photochemistry of aqueous fumarate and maleate. Physical Chemistry Chemical Physics. Advance online publication. https://doi.org/10.1039/d5cp03064a
Mikkelsen, J. E. S. & Jensen, F. (2025). Calculating Bond Capacities by Linear Response Methods. Journal of Chemical Theory and Computation, 21(9), 4553-4561. https://doi.org/10.1021/acs.jctc.5c00233
Ettenhuber, P., Hansen, M. B., Poier, P. P., Shaik, I., Rasmussen, S. E., Madsen, N. K., Majland, M., Jensen, F., Olsen, L. & Zinner, N. T. (2025). Calculating the Energy Profile of an Enzymatic Reaction on a Quantum Computer. Journal of Chemical Theory and Computation, 21(7), 3493-3503. https://doi.org/10.1021/acs.jctc.5c00022
Nielsen, A. M. H. & Jensen, F. (2025). Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms. Journal of Chemical Theory and Computation, 21(18), 8753-8761. https://doi.org/10.1021/acs.jctc.5c00788
Mikkelsen, J. E. S. & Jensen, F. (2025). Minimal Basis Iterative Stockholder Decomposition with Multipole Constraints. Journal of Chemical Theory and Computation, 21(3), 1179-1193. https://doi.org/10.1021/acs.jctc.4c01297
Kristensen, H. H., Kranabetter, L., Ghazaryan, A., Schouder, C. A., Hansen, E., Jensen, F., Zillich, R. E., Lemeshko, M. & Stapelfeldt, H. (2025). Nonadiabatic laser-induced alignment dynamics of alkali-metal dimers on the surface of a helium droplet. Physical Review A, 111(3), Article 033114. https://doi.org/10.1103/PhysRevA.111.033114
Oyarzua, E. & Jensen, F. (2025). Performance of the bond capacity model for charge polarization in classical molecular dynamics. The Journal of Chemical Physics, 163(7), Article 074103. https://doi.org/10.1063/5.0278180
Chorro, T. H. D., Kaussler, C., Kolodiazhnaia, J. V., Jensen, F., Skrydstrup, T. & Correia, C. R. D. (2025). Tandem synthesis of enantioenriched spirolactones via one-pot Heck-Matsuda reactions directly from nitroarenes. Organic Chemistry Frontiers , 12(4), 1257-1265. https://doi.org/10.1039/d4qo01979b
Thøgersen, J., Mishra, A., Weidner, T. & Jensen, F. (2025). The primary photolysis of aqueous acrylate. Physical chemistry chemical physics : PCCP, 27(39), 21297-21306. https://doi.org/10.1039/d5cp03023d
Mikkelsen, J. E. S. & Jensen, F. (2024). Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions. Journal of Physical Chemistry A, 128(20), 4168–4175. https://doi.org/10.1021/acs.jpca.4c01890
Thøgersen, J., Madzharova, F., Weidner, T. & Jensen, F. (2024). Aqueous pyruvate partly dissociates under deep ultraviolet irradiation but is resilient to near ultraviolet excitation. Nature Communications, 15(1), Article 1978. https://doi.org/10.1038/s41467-024-46309-5, https://doi.org/10.1038/s41467-024-46309-5
Jensen, F. (2024). Basis Set Superposition Errors Are Partly Basis Set Imbalances. Journal of Chemical Theory and Computation, 20(2), 767-774. https://doi.org/10.1021/acs.jctc.3c01156
Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Johansen, M. B., Juncker von Buchwald, T., Iuel Lunøe Dünweber, P. G., Olsen, L. H., Jensen, F., Olsen, J., Jørgensen, P. & Mikkelsen, K. V. (2024). Cluster perturbation theory: X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order. The Journal of Chemical Physics, 161(18), Article 184111. https://doi.org/10.1063/5.0234183
Hillers-Bendtsen, A. E., Jensen, F., Mikkelsen, K. V., Olsen, J. & Jørgensen, P. (2024). Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy. Journal of Chemical Physics, 160(10), Article 104108. https://doi.org/10.1063/5.0192388
Thøgersen, J., Madzharova, F., Weidner, T. & Jensen, F. (2024). Deep-Ultraviolet Photoexcitation of Aqueous Urea Forms Carbamic Acid/Carbamate in Less Than One Picosecond. Chemistry - A European Journal, 30(39), Article e202400728. https://doi.org/10.1002/chem.202400728
Tehlar, A., Casanova, J. T., Dnestryan, A. I., Jensen, F., Madsen, L. B., Tolstikhin, O. I. & Wörner, H. J. (2024). High-harmonic spectroscopy of impulsively aligned 1,3-cyclohexadiene: Signatures of attosecond charge migration. Structural Dynamics, 11(1), Article 014304. https://doi.org/10.1063/4.0000227
Knattrup, Y., Kubečka, J., Wu, H., Jensen, F. & Elm, J. (2024). Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems. RSC Advances, 14(28), 20048-20055. https://doi.org/10.1039/d4ra03021d
Viegas, L. P. & Jensen, F. (2023). A computer-based solution to the oxidation kinetics of fluorinated and oxygenated volatile organic compounds. Environmental Science: Atmospheres, 3(5), 855-871 . https://doi.org/10.1039/d2ea00164k
Jensen, F. (2023). Basis Set Extrapolation of Vibrational Frequencies. The Journal of Physical Chemistry A, 127(12), 2859–2863. https://doi.org/10.1021/acs.jpca.3c00064
Hasegawa, H., Matsuda, A., Morishita, T., Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Hishikawa, A. (2023). Dissociative ionization and Coulomb explosion of CH4 in two-color asymmetric intense laser fields. Physical Chemistry Chemical Physics, 25(37), 25408-25419. https://doi.org/10.1039/d3cp02337k
Kristensen, H. H., Kranabetter, L., Schouder, C. A., Arlt, J., Jensen, F. & Stapelfeldt, H. (2023). Laser-induced Coulomb explosion imaging of alkali-metal dimers on helium nanodroplets. Physical Review A, 107(2), Article 023104. https://doi.org/10.1103/PhysRevA.107.023104
Kranabetter, L., Kristensen, H. H., Ghazaryan, A., Schouder, C. A., Chatterley, A. S., Janssen, P., Jensen, F., Zillich, R. E., Lemeshko, M. & Stapelfeldt, H. (2023). Nonadiabatic Laser-Induced Alignment Dynamics of Molecules on a Surface. Physical Review Letters, 131(5), Article 053201. https://doi.org/10.1103/PhysRevLett.131.053201
Thøgersen, J., Chatterley, A. S., Weidner, T. & Jensen, F. (2023). Peptide Bond of Aqueous Dipeptides Is Resilient to Deep Ultraviolet Irradiation. Journal of the American Chemical Society, 145(17), 9777–9785. https://doi.org/10.1021/jacs.3c01469
Pitteloud, Q., Wind, P., Jensen, S. R., Frediani, L. & Jensen, F. (2023). Quantifying Intramolecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation, 19(17), 5863-5871. https://doi.org/10.1021/acs.jctc.3c00693
Thøgersen, J., Weidner, T. & Jensen, F. (2023). The primary photolysis of aqueous carbonate di-anions. Physical Chemistry Chemical Physics, 25(20), 14104-14116. https://doi.org/10.1039/d3cp00236e

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Revised 06.11.2023