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., 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
Jensen, F. (2023). Unifying Charge-Flow Polarization Models. Journal of Chemical Theory and Computation, 19(13), 4047-4073. https://doi.org/10.1021/acs.jctc.3c00341
Hasegawa, H., Walmsley, T., Matsuda, A., Morishita, T., Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Hishikawa, A. (2022). Asymmetric Dissociative Tunneling Ionization of Tetrafluoromethane in ω − 2ω Intense Laser Fields. Frontiers in Chemistry, 10, Article 857863. https://doi.org/10.3389/fchem.2022.857863
Jensen, F. (2022). Computational Chemistry: The Exciting Opportunities and the Boring Details. Israel Journal of Chemistry, 62(1-2), Article e202100027. https://doi.org/10.1002/ijch.202100027
Thorning, F., Jensen, F. & Ogilby, P. R. (2022). Geometry Dependence of Spin-Orbit Coupling in Complexes of Molecular Oxygen with Atoms, H2, or Organic Molecules. The Journal of Physical Chemistry A, 126(6), 834-844. https://doi.org/10.1021/acs.jpca.1c09634
Fujise, H., Uemura, M., Hasegawa, H., Ikeya, D., Matsuda, A., Morishita, T., Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Hishikawa, A. (2022). Helicity-dependent dissociative tunneling ionization of CF4 in multicycle circularly polarized intense laser fields. Physical Chemistry Chemical Physics, 24(15), 8962-8969. https://doi.org/10.1039/d1cp05858d
Strunge, K., Madzharova, F., Jensen, F., Weidner, T. & Nagata, Y. (2022). Theoretical Sum Frequency Generation Spectra of Protein Amide with Surface-Specific Velocity-Velocity Correlation Functions. Journal of Physical Chemistry B, 126(42), 8571-8578. https://doi.org/10.1021/acs.jpcb.2c04321
Thorning, F., Jensen, F. & Ogilby, P. R. (2022). The oxygen–organic molecule photosystem: revisiting the past, recalibrating the present, and redefining the future. Photochemical & Photobiological Sciences, 21(7), 1133-1141. https://doi.org/10.1007/s43630-022-00196-1
Thøgersen, J., Weidner, T. & Jensen, F. (2022). The primary photo-dissociation dynamics of aqueous formamide and dimethylformamide. Physical Chemistry Chemical Physics, 24(40), 24695-24705. https://doi.org/10.1039/d2cp03166c
Thøgersen, J., Weidner, T. & Jensen, F. (2022). The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−†. Physical Chemistry Chemical Physics, 24(11), 6880-6889. https://doi.org/10.1039/d1cp05563a
Jensen, F. (2022). Using atomic charges to model molecular polarization. Physical Chemistry Chemical Physics, 24(4), 1926-1943. https://doi.org/10.1039/d1cp03542h
Strazdaite, S., Roeters, S. J., Sakalauskas, A., Sneideris, T., Kirschner, J., Pedersen, K. B., Schiøtt, B., Jensen, F., Weidner, T., Smirnovas, V. & Niaura, G. (2021). Interaction of Amyloid-β-(1-42) Peptide and Its Aggregates with Lipid/Water Interfaces Probed by Vibrational Sum-Frequency Generation Spectroscopy. Journal of Physical Chemistry B, 125(40), 11208-11218. https://doi.org/10.1021/acs.jpcb.1c04882
Ambroise, M. A., Dreuw, A. & Jensen, F. (2021). Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods. Journal of Chemical Theory and Computation, 17(5), 2832-2842. https://doi.org/10.1021/acs.jctc.1c00042
Jakobsen, P. & Jensen, F. (2021). Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets. Journal of Chemical Theory and Computation, 17(1), 269-276. https://doi.org/10.1021/acs.jctc.0c01029
Thorning, F., Strunge, K., Jensen, F. & Ogilby, P. R. (2021). The complex between molecular oxygen and an organic molecule: modeling optical transitions to the intermolecular charge-transfer state. Physical Chemistry Chemical Physics, 23(28), 15038-15048. https://doi.org/10.1039/D1CP01738A
Thøgersen, J., Vaida, V., Bregnhøj, M., Weidner, T. & Jensen, F. (2021). The primary photo-dissociation dynamics of lactate in aqueous solution: decarboxylation prevents dehydroxylation. Physical Chemistry Chemical Physics, 23(8), 4555-4568. https://doi.org/10.1039/d0cp05650b
Thøgersen, J., Weidner, T. & Jensen, F. (2021). The primary photolysis dynamics of oxalate in aqueous solution: decarboxylation. Physical Chemistry Chemical Physics, 23(16), 10040-10050. https://doi.org/10.1039/d1cp00205h
Kjær, C., Hansson, R. F., Hedberg, C., Jensen, F., Jensen, H. H. & Nielsen, S. B. (2020). Gas-phase action and fluorescence spectroscopy of mass-selected fluorescein monoanions and two derivatives. Physical Chemistry Chemical Physics, 22(17), 9210-9215. https://doi.org/10.1039/d0cp00453g
Schouder, C. A., Chatterley, A. S., Madsen, L. B., Jensen, F. & Stapelfeldt, H. (2020). Laser-induced Coulomb-explosion imaging of the CS2 dimer: The effect of non-Coulombic interactions. Physical Review A, 102(6), Article 063125. https://doi.org/10.1103/PhysRevA.102.063125
Thorning, F., Jensen, F. & Ogilby, P. R. (2020). Modeling the Effect of Solvents on Nonradiative Singlet Oxygen Deactivation: Going beyond Weak Coupling in Intermolecular Electronic-to-Vibrational Energy Transfer. Journal of Physical Chemistry B, 124(11), 2245-2254. https://doi.org/10.1021/acs.jpcb.0c00807
Poier, P. P. & Jensen, F. (2020). Polarizable charges in a generalized Born reaction potential. The Journal of Chemical Physics, 153(2), Article 024111. https://doi.org/10.1063/5.0012022
Viegas, L. S. P. & Jensen, F. (2020). Reactivity of α,ω-Dihydrofluoropolyethers toward OH Predicted by Multiconformer Transition State Theory and the Interacting Quantum Atoms Approach. The journal of physical chemistry. A, 124(17), 3460-3470. https://doi.org/10.1021/acs.jpca.0c02911
Triki, H., Nagy, B., Overgaard, J., Jensen, F. & Kamoun, S. (2020). Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex. Structural Chemistry, 31(1), 103-114. https://doi.org/10.1007/s11224-019-01380-3
Madsen, M. M., Jensen, F. & Thøgersen, J. (2020). The primary photo-dissociation dynamics of amino acids in aqueous solution: Breaking the Cα-bond. Physical Chemistry Chemical Physics, 22(4), 2307-2318. https://doi.org/10.1039/c9cp05836b
Poier, P. P. & Jensen, F. (2019). Describing Molecular Polarizability by a Bond Capacity Model. Journal of Chemical Theory and Computation, 15(5), 3093-3107. https://doi.org/10.1021/acs.jctc.8b01215

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Revised 06.11.2023