Institut for Kemi

Aarhus Universitets segl

Publications

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Benedikt, U., Auer, A. A. & Jensen, F. (2008). Optimization of Augmentation Functions for Correlated Calculations of Spin-spin Coupling Constants and Related Properties. Journal of Chemical Physics, (129), 064111-1 - 8. https://doi.org/10.1063/1.2962973
Drenck, K., Jensen, F., Olsen, J. & Nielsen, S. B. (2008). Stability of the three tetracoordinated dianions Ni(CN)2-4 , Cr(SCN)2-4 , and Cu(N3)2-4     . Chemical Physics, 353, 189-192.
Stanchev, S., Jensen, F. & Manolov, I. (2008). Synthesis and DFT study of the spectral behavior of new 4-hydroxycoumarins. International Journal of Quantum Chemistry, (108), 1340-1351. https://doi.org/10.1002/qua.21628
Stanchev, S., Momekov, G., Jensen, F. & Manolov, I. (2008). Synthesis, Computational Study and Cytotoxic Activity of new 4-Hydroxycoumarin Derivatives. European Journal of Medicinal Chemistry, (43), 694-706. https://doi.org/10.1002/chin.200835132
Kaminsky, J., Jensen, F., Mata, R. A. & Werner, H.-J. (2008). The Accuracy of Local MP2 Methods for Conformational Energies. Molecular Physics, (106), 1899-1906. https://doi.org/10.1080/00268970802360355
Jensen, F. (2008). The Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods. Journal of Chemical Theory and Computation, (4), 719-727. https://doi.org/10.1021/ct800013z
Kaminsky, J. & Jensen, F. (2007). Force Field Modelling of Amino Acid Conformational Energies. Journal of Chemical Theory and Computation, 1774-1788. https://doi.org/10.1021/ct700082f
Rasmussen, T. D., Ren, P., Ponder, J. W. & Jensen, F. (2007). Force Field Modelling of Conformational Energies. The Importance of Intramolecular Polarization. International Journal of Quantum Chemistry, (107), 1390-1395. https://doi.org/10.1002/qua.21278
Jensen, F. (2007). Polarization Consistent Basis Sets. VI. The Elements He, Li, Be, B, Ne, Na, Mg, Al, Ar. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, (111), 11198-11204. https://doi.org/10.1021/jp068677h
Kocalka, P., Andersen, N. K., Jensen, F. & Nielsen, P. (2007). Synthesis of 5-(1,2,3-triazol-4-yl)-2'-deoxy-uridines by a Click Chemistry Approach; Stacking of Triazoles in the Major Groove Gives Increased Nucleic Acid Duplex Stability. ChemBioChem, (8), 2106-2116.
Nygaard, S., Hansen, S. W., Huffman, J. C., Jensen, F., Flood, A. H. & Jeppesen, J. O. (2007). Two Classes of Alongside Charge-transfer Interactions Defined in One [2]Catenane. Journal of the American Chemical Society, (129), 7354-7363. https://doi.org/10.1021/ja069047w
Lesyk, R., Zimenkovsky, B., Atamanyuk, D., Jensen, F., Kiec-kononowicz, K. & Gzella, A. (2006). Anti cancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies. Journal of Chemical Theory and Computation, 14(15), 5230-5240. https://doi.org/DOI:10.1016/j.bmc.2006.03.053
Christensen, A., Mayer, C., Jensen, F., Bond, A. D. & McKenzie, C. J. (2006). Controlled formation and topologies of thiophenolate-based macrocycles: Rings, cylinders and bowls. Dalton Transactions , (1), 108-120. https://doi.org/10.1039/b512068c
Jensen, F. (2006). Introduction to Computational Chemistry. 2nd Ed. Chichester: Wiley.
Paterson, M. J., Christiansen, O., Jensen, F. & Ogilby, P. R. (2006). Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem. Photochemistry and Photobiology, 82, 1136-1160. https://doi.org/10.1562/2006-03-17-IR-851
Nielsen, K. A., Cho, W.-S., Sarova, G. H., Petersen, B. M., Bond, A. D., Becher, J., Jensen, F., Guldi, D. M., Sessler, J. L. & Jeppesen, J. O. (2006). Supramolecular receptor design: Anion-triggered binding of C. Angewandte Chemie International Edition, 45(41), 6848-6853. https://doi.org/10.1002/anie.200602724
Jensen, F. (2006). The basis set convergence of spin: spin coupling constants calculated by density functional methods. Journal of Chemical Theory and Computation, 2(5), 1360-1369. https://doi.org/10.1021/ct600166u
Jensen, F. (2005). Chapter 1 An Introduction to the State of the Art in Quantum Chemistry. Annual Reports in Computational Chemistry, 1(C), 3-17. https://doi.org/10.1016/S1574-1400(05)01001-7
Jensen, F. (2005). Contracted basis sets for density functional calculations: Segmented versus general contraction. Journal of Chemical Physics, 122(7). https://doi.org/10.1063/1.1844313
Jensen, F. (2005). Estimating the Hartree - Fock limit from finite basis set calculations. Theoretical Chemistry Accounts, 113(5), 267-273. https://doi.org/10.1007/s00214-005-0635-2
Jensen, F. (2005). On the Accucary of Numerical Hartree-Fock Energies. Theor. Chem. Acc., 113, 187-190. https://doi.org/10.1007/s00214-004-0618-8
Bond, A. D., Derossi, S., Jensen, F., Larsen, F. B., McKenzie, C. J. & Nelson, J. (2005). Squeezing the [Cu-OH⋅⋅⋅H2O-Cu]3+ Bridge by Cryptate Encapsulation. Inorganic Chemistry Communications. https://doi.org/10.1021/ic0505091
Jensen, F. (2005). The effect of different density functional methods on basis set parameters. Chemical Physics Letters, 402(4-6), 510-513. https://doi.org/10.1016/j.cplett.2004.12.075
Jensen, F. & Janfelt, C. (2005). The magnitude of pseudo-potential errors for bond distances and vibrational frequencies. Chemical Physics Letters, 412(1-3), 12-15. https://doi.org/10.1016/j.cplett.2005.06.081
Janfelt, C. & Jensen, F. (2005). The magnitude of pseudo-potential errors for density functional calculations. Chemical Physics Letters, 406(4-6), 501-503. https://doi.org/10.1016/j.cplett.2005.03.045

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Revideret 06.11.2023
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Frank Jensen