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Department of Chemistry

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), Article 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 presented at iNANO Annual Meeting 2012, Aarhus, Denmark.

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. Paper presented at Large Scale Simulations of Complex Systems, Condensed Matter and Fusion Plasma, Zaragoza, Spain.

Displaying results 101 to 125 out of 227

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Revised 06.11.2023