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Institut for Kemi

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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

Strunge, K., Madzharova, F., Jensen, F., Weidner, T. & Nagata, Y. (2022). Theoretical Sum Frequency Generation Spectra of Protein Amide with Surface-Specific Velocity-Velocity Correlation Functions. Journal of Physical Chemistry B, 126(42), 8571-8578. https://doi.org/10.1021/acs.jpcb.2c04321

Jensen, F. (1989). The walk rearrangement in bicyclo[2.1.0]pent-2-ene. An MCSCF study. Journal of the American Chemical Society, 111(13), 4643-4647. https://doi.org/10.1021/ja00195a018

Koldsø, H., Severinsen, K., Tran, TT., Celik, L., Jensen, H. H., Wiborg, O., Schiøtt, B. & Sinning, S. (2010). The two enantiomers of citalopram bind to the human serotonin transporterin reverse orientations. Journal of American Chemical Society, 132(4), 1311-22.

Koldsø, H., Severinsen, K., Tran, T. T., Celik, L., Jensen, H. H., Wiborg, O., Schiøtt, B. & Sinning, S. (2010). The two enantiomers of citalopram bind to the human serotonin transporter in reversed orientations. Journal of the American Chemical Society, 132(4), 1311-22. https://doi.org/10.1021/ja906923j

Jensen, F. (1993). The stability of cage and ring isomers for carbon and boron nitride clusters. Chemical Physics Letters, 209(4), 417-422. https://doi.org/10.1016/0009-2614(93)80040-V

Kristensen, K., Ettenhuber, P., Eriksen, J. J., Jensen, F. & Jørgensen, P. (2015). The same number of optimized parameters scheme for determining intermolecular interaction energies. Journal of Chemical Physics, 142, [114116]. https://doi.org/10.1063/1.4915141

Andersen, O. J., Risør, M. W., Poulsen, E. C., Nielsen, N. C., Miao, Y., Enghild, J. J. & Schiøtt, B. (2017). The reactive center loop insertion in α-1-antitrypsin captured by accelerated molecular dynamics simulation. Biochemistry, 56(4), 634-646. https://doi.org/10.1021/acs.biochem.6b00839

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., 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

Madsen, M. M., Jensen, F., Jensen, S. K. & Thøgersen, J. (2019). The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation. Physical Chemistry Chemical Physics, 21(14), 7358-7366. https://doi.org/10.1039/c8cp07621a

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

Madsen, M. M., Jensen, F. & Thøgersen, J. (2020). The primary photo-dissociation dynamics of amino acids in aqueous solution: Breaking the C_α-bond. Physical Chemistry Chemical Physics, 22(4), 2307-2318. https://doi.org/10.1039/c9cp05836b

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

Said, S., Malinauskaite, L., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B., Nissen, P. & Sinning, S. (2016). The molecular mechanism for overcoming the ratelimiting step in monoamine neurotransmitter transport. Poster session præsenteret ved Årsmøde for Dansk Selskab for Farmakologi, Toksikologi og Medicinalkemi, Sandbjerg, Danmark.

Sinning, S., Said, S., Malinauskaite, L., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B. & Nissen, P. (2016). The molecular mechanism for overcoming the rate-limiting step in monoamine neurotransmitter transport. Poster session præsenteret ved Gordon Research Conferenc, Barga, Italien.

Sinning, S., Said, S., Malinauskaite, L., Sahin, C., Grouleff, J., Shahsavar, A., Bjerregaard, H., Noer, P. R., Severinsen, K., Boesen, T., Schiøtt, B. & Nissen, P. (2016). The molecular mechanism for overcoming the rate-limiting step in monoamine neurotransmitter transport. Poster session præsenteret ved 9th SFB35 Symposium, Wien, Østrig.

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

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

Jensen, F. (1996). The magnitude of intramolecular basis set superposition error. Chemical Physics Letters, 261(6), 633-636. https://doi.org/10.1016/0009-2614(96)01033-0

Grouleff, J., Irudayam, S. J., Skeby, K. K. & Schiøtt, B. (2015). The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. B B A - Biomembranes, 1848(9), 1783-1795. https://doi.org/10.1016/j.bbamem.2015.03.029

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

Scuseria, G. E., Miller, M. D., Jensen, F. & Geertsen, J. (1991). The dipole moment of carbon monoxide. Journal of Chemical Physics, 94(10), 6660-6663. https://doi.org/10.1063/1.460293

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

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Posters

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Ladefoged, L. K., Schiøtt, B., Wilson, J. & Amaro, R. (2013). Binding of fluorescent neurotransmitter analogs to the human serotonin transporter explored using molecular mechanics. Poster session præsenteret ved Biology & chemistry computational research, San Diego, CA, USA. http://biochemcore.ucsd.edu/

Schiøtt, B., Celik, L., Sinning, S. & Wiborg, O. (2006). Binding of Serotonin in a Homology Model of the Serotonin Transporter. Poster session præsenteret ved 1st European Chemistry Congress, Budapest, Ungarn.

Musgaard, M., Morth, J. P., Nissen, P. & Schiøtt, H. B. (2008). Binding of Inhibitors to P-type ATPases. Poster session præsenteret ved 6th iNANO Annual Meeting, Aarhus, Danmark.

Koldsø, H., Musgaard, M., Celik, L., Sinning, S., Severinsen, K., Vinberg, K. A., Wiborg, O. & Schiøtt, H. B. (2007). Binding of Antidepressants and Psycostimulants in the Human Serotonin Transporter. Poster session præsenteret ved iNANO Autumn School 2007.

Kraft, J. F., Koldsø, H., Sinning, S., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster session præsenteret ved EMBO workshop, Paris, Frankrig.

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazineto the human Serotonin Transporter: A computational study. Poster session præsenteret ved iNANO autumn school 2008.

Kraft, J. F., Koldsø, H., Sinning, S., Severinsen, K., Wiborg, O. & Schiøtt, H. B. (2008). Binding of 1-Phenylpiperazine to the human Serotonin Transporter: A computational study. Poster session præsenteret ved ISQBP 2008.

Ladefoged, L. K. & Schiøtt, B. (2014). Binding modes of a novel antidepressant to the human serotonin transporter. Poster session præsenteret ved 12th iNANO annual meeting, Aarhus, Danmark.

Martens, P., Autzen, H. E., Schiøtt, B. & Sinning, S. (2011). Anti-afhængighedsstoffet Ibogains binding til serotonintransporteren. Poster session præsenteret ved Psykiatriens 6. Forskningsdag, Risskov, Danmark.

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 ved iNANO Annual Meeting 2012, Aarhus, Danmark.

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Revideret 09.06.2022