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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Zubarev, R. A., Haselmann, K. F., Budnik, B., Kjeldsen, F. & Jensen, F. (2002). Towards an understanding of the mechanism of electron-capture dissociation: A historical perspective and modern ideas. European Journal of Mass Spectrometry, 8(5), 337-349. https://doi.org/10.1255/ejms.517
Yuan, Y., Mills, M. J. L., Popelier, P. L. A. & Jensen, F. (2014). Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 118(36), 7876-7891. https://doi.org/10.1021/jp503460m
Yamaguchi, K., Jensen, F. & Houk, K. N. (1988). A Spin Correction Procedure for Unrestricted Hartree-Fock and Møller-Plesset Wave Functions for Singlet Diradicals and Polyradicals. Chemical Physics Letters, 149(5-6), 537-542. https://doi.org/10.1016/0009-2614(88)80378-6
Warrick, E. R., Baekhoj, J. E., Cao, W., Fidler, A. P., Jensen, F., Madsen, L. B., Leone, S. R. & Neumark, D. M. (2017). Attosecond transient absorption spectroscopy of molecular nitrogen: Vibrational coherences in the b' 1Σ+u statestate+. Chemical Physics Letters, 683, 408-415. https://doi.org/10.1016/j.cplett.2017.02.013
Walt, S. G., Bhargava Ram, N., Von Conta, A., Tolstikhin, O. I., Madsen, L. B., Jensen, F. & Wörner, H. J. (2015). Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 119(49), 11772-11782. https://doi.org/10.1021/acs.jpca.5b07331
Villadsen, N. L., Jacobsen, K. M., Keiding, U., Weibel, E. T., Christiansen, B., Vosegaard, T., Bjerring, M., Jensen, F., Johannsen, M., Tørring, T. & Poulsen, T. (2017). Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products. Nature Chemistry, 9(3), 264-272. https://doi.org/10.1038/nchem.2657
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
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
Versolato, O. O., Schwarz, M., Hansen, A. K., Gingell, A. D., Windberger, A., Kłosowski, L., Ullrich, J., Jensen, F., Crespo López-Urrutia, J. R. & Drewsen, M. (2013). Decay Rate Measurement of the First Vibrationally Excited State of MgH+ in a Cryogenic Paul Trap. Physical Review Letters, 111(5), 053002. https://doi.org/10.1103/PhysRevLett.111.053002
Versolato, O. O., Schwarz, M., Hansen, A. K., Gingell, A. D., Windberger, A., Klosowski, L., Ullrich, J., Crespo López-Urrutia, J. R., Jensen, F. & Drewsen, M. (2014). Lifetime measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul Trap (CryPTEx). In CPEM Digest (Conference on Precision Electromagnetic Measurements) (pp. 56-57). Article 6898256 IEEE. https://doi.org/10.1109/CPEM.2014.6898256
Varbanov, H. P., Jakupec, M. A., Roller, A., Jensen, F., Galanski, M. & Keppler, B. K. (2013). Theoretical investigations and density functional theory based quantitative structure activity relationships model for novel cytotoxic Pt(IV) complexes. Journal of Medicinal Chemistry, 56(1), 330-344. https://doi.org/10.1021/jm3016427
Varbanov, H. P., Goeschl, S., Heffeter, P., Theiner, S., Roller, A., Jensen, F., Jakupec, M. A., Berger, W., Galanski, M. & Keppler, B. K. (2014). A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs. Journal of Medicinal Chemistry, 57(15), 6751-6764. https://doi.org/10.1021/jm500791c
Vance, R. L., Rondan, N. G., Houk, K. N., Jensen, F., Borden, W. T., Komornicki, A. & Wimmer, E. (1988). Transition structures for the Claisen rearrangement. Journal of the American Chemical Society, 110(7), 2314-2315. https://doi.org/10.1021/ja00215a059
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
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
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
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
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
Thomsen, M. K., Jensen, F. & Iversen, B. B. (2012). A study of different DFT functionals for the description of charge transfer states in the photomagnetic compound [Nd(C3H7NO)4(H2O)3]-μ-CN[Fe(CN)5]·H2O. Poster session presented at iNANO Annual Meeting 2012, Aarhus, Denmark.
Thøgersen, J., Kissner, R., Nauser, T., Koppenol, W. H., Richter, B., Jensen, F., Keiding, S. R. & Jensen, S. K. (2015). Primary photochemistry of peroxynitrite in aqueous solution. Chemical Physics Letters, 641, 187-192. https://doi.org/10.1016/j.cplett.2015.10.056
Thøgersen, J., Coletta, A., Keiding, S. R., Jensen, F., Jones, N. C., Hoffmann, S. V. & Jensen, S. K. (2017). Protonation of Aqueous Alanine by Photoionization of Water. Physical Chemistry Chemical Physics, 19(2), 1560-1570. https://doi.org/10.1039/C6CP07235F
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
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
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

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Revised 06.11.2023