Institut for Kemi

Aarhus Universitets segl

Publications

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Jakobsen, S., Kristensen, K. & Jensen, F. (2013). Electrostatic potential of insulin: Exploring the limitations of density functional theory and force field methods. Journal of Chemical Theory and Computation, 9(9), 3978-3985. https://doi.org/10.1021/ct400452f
Jensen, F. (2013). Polarization consistent basis sets. VIII. the transition metals Sc-Zn. Journal of Chemical Physics, 138(1), Artikel 014107. https://doi.org/10.1063/1.4773017
Madsen, L. B., Jensen, F., Tolstikhin, O. I. & Morishita, T. (2013). Structure factors for tunneling ionization rates of molecules. Physical Review A, 87(1), 013406. https://doi.org/10.1103/PhysRevA.87.013406
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
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 præsenteret på iNANO Annual Meeting 2012, Aarhus, Danmark.
Hedegård, E. D., Jensen, F. & Kongsted, J. (2012). Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths. Journal of Chemical Theory and Computation, 8(11), 4425–4433. https://doi.org/10.1021/ct300359s
Halskov, K. S., Johansen, T. K., Davis, R., Hoff Steurer, M. M., Jensen, F. & Jørgensen, K. A. (2012). Cross-trienamines in Asymmetric Organocatalysis. Journal of the American Chemical Society, 134(31), 12943-12946. https://doi.org/10.1021/ja3068269
Jensen, F. (2012). Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr. Journal of Chemical Physics, 136(11). https://doi.org/10.1063/1.3690460
Andersen, N. K., Døssing, H. B., Jensen, F., Vester, B. & Nielsen, P. (2011). Duplex and triplex formation of mixed pyrimidine oligonucleotides with stacking of phenyl-triazole moieties in the major groove. Journal of Organic Chemistry, 76(15), 6177-87. https://doi.org/10.1021/jo200919y
Jensen, F. & Palmer, D. S. (2011). Harmonic Vibrational Analysis in Delocalized Internal Coordinates. Journal of Chemical Theory and Computation, 7(1), 223-230. https://doi.org/10.1021/ct100463a
Palmer, D. S. & Jensen, F. (2011). Predicting large-scale conformational changes in proteins using energy-weighted normal modes. Proteins: Structure, Function, and Bioinformatics, 79(10), 2778-93. https://doi.org/10.1002/prot.23105
Grouleff, J. & Jensen, F. (2011). Searching Peptide Conformational Space. Journal of Chemical Theory and Computation, 7(6), 1783-1790. https://doi.org/10.1021/ct200161e
Stanchev, S., Jensen, F., Hinkov, A., Atanasov, V., Genova-Kalou, P., Argirova, R. & Manolov, I. (2011). Synthesis and inhibiting activity of some 4-hydroxycoumarin derivatives on HIV-1 protease. ISRN Pharmaceutics. https://doi.org/10.5402/2011/137637
Palmer, D. S., Sergiievskyi, V. P., Jensen, F. & Fedorov, M. V. (2010). Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model. Journal of Chemical Physics, 133, 044104-1 - 044104-11.
Jensen, F. (2010). An Atomic Counterpoise Method for Estimating Inter- and Intra-molecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation, 6, 100-108.
Jensen, F. (2010). Describing Anions by Density Functional Theory: Fractional Electron Affinity. Journal of Chemical Theory and Computation, 6(9), 2726-2735.
Andersen, N. K., Chandak, N., Brulikova, L., Kumar, P., Jensen, M. D., Jensen, F., Sharma, P. K. & Poul, N. (2010). Efficient RNA-targeting by the Introduction of Aromatic Stacking in the Duplex Major Groove via 5-(1-phenyl-1,2,3-triazol-4-yl)-2'-deoxyuridines. Bioorganic & Medicinal Chemistry, 18, 4702-4710.
Svendsen, H., Overgaard, J., Chevallier, M. A., Collet, E., Chen, Y.-S., Jensen, F. & Iversen, B. B. (2010). Photomagnetic Switching of Heterometallic Complexes [M(dmf)(4)(H2O)(3)(mu-CN)Fe(CN)(5)]center dot H2O (M = Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory. Chemistry: A European Journal, 16, 7215-7223.
Jensen, F. (2010). The Optimum Contraction of Basis Sets for Calculating Spin-Spin Coupling Constants. Theoretical Chemistry Accounts, 126, 371-382. https://doi.org/10.1007/s00214-009-0699-5
Madsen, S. & Jensen, F. (2009). A Comparison of Algorithms for Large-Scale Constrained Optimization. Theoretical Chemistry Accounts, 123, 477-485.
Pedersen, C. T., Jensen, F. & Flammang, R. (2009). Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas. Australian Journal of Chemistry, (62), 69-74. https://doi.org/10.1071/CH08406
Bakalova, A., Varbanov, H., Stanchev, S., Ivanov, D. & Jensen, F. (2009). DFT Study of the Structure and Spectral Behavior of new Pt(II) Complexes with 5-methyl-5(4-pyridyl)hydantoin. International Journal of Quantum Chemistry, 109, 826-836.
Hansen, M. B., Jensen, H. J. A. & Jensen, F. (2009). Modelling enzymatic transition states by force field methods. International Journal of Quantum Chemistry, (109), 373-383. https://doi.org/10.1002/qua.21782
Andersen, N. K., Spacilova, L., Jensen, M. D., Kocalka, P., Jensen, F. & Nielsen, P. (2008). A Click Chemistry Approach Towards Nucleic Acid Major Groove Functionalization. Nucleic Acids Symposium Series, (52), 149-150. https://doi.org/10.1093/nass/nrn076
Jensen, F. (2008). Large Scale Computations in Biological Chemistry. Afhandling præsenteret på Large Scale Simulations of Complex Systems, Condensed Matter and Fusion Plasma, Zaragoza, Spanien.

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Revideret 06.11.2023
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Frank Jensen