Department of Chemistry

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Publications

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Bruun, J., Helgaker, T. & Jensen, F. (2004). A comparison of polarization and bond functions for density functional calculations. Molecular Physics, 102(23-24), 2559-2562. https://doi.org/10.1080/0026897042000275026
Pace, A., Clennan, E. & Jensen, F. (2004). A Novel Zeolite Induced Population of a Planar Vilogen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays. J. Phys. Chem., 108, 4673-4678.
Qvortrup, K., Jakobsen, M. T., Gisselbrecht, J.-P., Boudon, C., Jensen, F., Nielsen, S. B. & Neilsen, M. B. (2004). Donor strength of π-extended tetrathiafulvalenes: Ionisation energies vs. oxidation potentials. A joint theoretical and experimental study. Journal of Materials Chemistry, 14(11), 1768-1773. https://doi.org/10.1039/b401935k
Rasmussen, T. D. & Jensen, F. (2004). Force field modelling of conformational energies. Molecular Simulation, 30(11-12), 801-806. https://doi.org/10.1080/0892702042000270188
Jensen, F. & Helgaker, T. (2004). Polarization consistent basis sets. V. The elements Si-Cl. Journal of Chemical Physics, 121(8), 3463-3470. https://doi.org/10.1063/1.1756866
Olsen, P. T. & Jensen, F. (2003). Modeling chemical reactions for conformationally mobile systems with force field methods. Journal of Chemical Physics, 118(8), 3523-3531. https://doi.org/10.1063/1.1539033
Jensen, F. (2003). Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities. Journal of Chemical Physics, 118(6), 2459-2463. https://doi.org/10.1063/1.1535905
Jensen, F. (2003). The Influence of Isotopomers on Calculated Thermodynamic Quantities. Mol. Phys., 2315-2318. https://doi.org/10.1080/0026897021000054844
Bjernemose, J., Frandsen, E., Jensen, F. & Pedersen, C. T. (2003). The Structure of Higher Homologues of 1,6,6a-lambda4-Trithiapentalenes the Question of No-bond-single-bond-resonance in five Sulfuratom Homologues. Tetrahedron, 59, 10255-10259. https://doi.org/10.1016/j.tet.2003.10.057
Jensen, F. & Norrby, P.-O. (2003). Transition states from empirical force fields. Theoretical Chemistry Accounts, 109(1), 1-7. https://doi.org/10.1007/s00214-002-0382-6
Jensen, F. (2003). Using force fields methods for locating transition structures. Journal of Chemical Physics, 119(17), 8804-8808. https://doi.org/10.1063/1.1613931
Kjeldsen, F., Haselmann, K. F., Budnik, B. A., Jensen, F. & Zubarev, R. A. (2002). Dissociative capture of hot (3-13 eV) electrons by polypeptide polycations: An efficient process accompanied by secondary fragmentation. Chemical Physics Letters, 356(3-4), 201-206. https://doi.org/10.1016/S0009-2614(02)00149-5
Haselmann, K. F., Jørgensen, T. J. D., Budnik, B. A., Jensen, F. & Zubarev, R. A. (2002). Electron capture dissociation of weakly bound polypeptide polycationic complexes. Rapid Communications in Mass Spectrometry, 16(24), 2260-2265. https://doi.org/10.1002/rcm.853
Jensen, F. (2002). Polarization consistent basis sets II. Estimating the Kohn-Sham basis set limit. Journal of Chemical Physics, 116(17), 7372-7379. https://doi.org/10.1063/1.1465405
Jensen, F. (2002). Polarization consistent basis sets. III. The importance of diffuse functions. Journal of Chemical Physics, 117(20), 9234-9240. https://doi.org/10.1063/1.1515484
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
Jensen, F. (2001). Polarization consistent basis sets Principles. Journal of Chemical Physics, 115(20), 9113-9125. https://doi.org/10.1063/1.1413524
Mohamed, A. A. & Jensen, F. (2001). Steric effects in SN2 reactions. The influence of microsolvation. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105(13), 3259-3268. https://doi.org/10.1021/jp002802m
Jeppesen, J. O., Takimiya, K., Jensen, F., Brimert, T., Nielsen, K., Thorup, N. & Becher, J. (2000). Pyrrolo-annelated tetrathiafulvalenes: The parent systems. Journal of Organic Chemistry, 65(18), 5794-5805. https://doi.org/10.1021/jo000742a
Christensen, K. A. & Jensen, F. (2000). The basis set convergence of the density functional energy for H2. Chemical Physics Letters, 317(3-5), 400-403. https://doi.org/10.1016/S0009-2614(99)01419-0
Jensen, F. (2000). The Basis Set Convergence of the Hartree-Fock Energy for H3+, Li2 and N2. Theoretical Chemistry Accounts, 484-490. https://doi.org/10.1007/s002140000174
Jensen, F. (1999). Aspects of transition structures in computational chemistry. Dr. Sc. Thesis.
Jeppesen, J. O., Takimiya, K., Jensen, F. & Becher, J. (1999). Pyrrolo annelated tetrathiafulvalenes: The parent systems. Organic Letters, 1(8), 1291-1294. https://doi.org/10.1021/ol9902428
Jensen, F. (1999). The basis set convergence of the Hartree-Fock energy for H2. Journal of Chemical Physics, 110(14), 6601-6605. https://doi.org/10.1063/1.478567
Jensen, F. & Koch, H. (1998). C24. Ring or Fullerene? Journal of Chemical Physics, 108, 3213-3217. https://doi.org/10.1063/1.475716

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Revised 06.11.2023