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Institut for Kemi

Publikationer

Institut for Kemi er et af de mest produktive institutter på Aarhus Universitet. Der udgives et væld af artikler i videnskabelige tidsskrifter, som du finder herunder.

Publikationer fra Institut for Kemi

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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

Thøgersen, J., Weidner, T. & Jensen, F. (2026). The primary near-UV photochemistry of aqueous pyruvic acid. Physical Chemistry Chemical Physics, 28(13), 7830-7834. https://doi.org/10.1039/d5cp04995d

Thøgersen, J., Bregnhøj, M., Weidner, T. & Jensen, F. (2026). The primary deep-UV photochemistry of aqueous fumarate and maleate. Physical Chemistry Chemical Physics, 28(4), 2965-2975. https://doi.org/10.1039/d5cp03064a

Helgaker, T., Gauss, J., Jørgensen, P. & Olsen, J. (1997). The prediction of molecular equilibrium structures by the standard electronic wave functions. Journal of Chemical Physics, 106(15), Artikel 6430. https://doi.org/10.1063/1.473634

Kragh, S. L. & Birkedal, V. (2014). The Power of Single-Molecule FRET Microscopy Applied to DNA Nanotechnology. I J. Kjems, E. Ferapontova & K. V. Gothelf (red.), Nucleic Acid Nanotechnology (s. 53-68). Springer. https://doi.org/10.1007/978-3-642-38815-6_3

Wilk-Kozubek, M., Mudryk, Y., Prodius, D., Dolotko, O., Ahmed, S. J., Overgaard, J., Smetana, V. & Mudring, A. V. (2025). The power of lanthanides: same composition, but different lanthanides leading to different interesting materials properties, from magnetocalorics to molecular magnets and phosphors. Polyhedron, 282, Artikel 117798. https://doi.org/10.1016/j.poly.2025.117798

Persch, C., Müller, M. J., Yadav, A., Pries, J., Honné, N., Kerres, P., Wei, S., Tanaka, H., Fantini, P., Varesi, E., Pellizzer, F. & Wuttig, M. (2021). The potential of chemical bonding to design crystallization and vitrification kinetics. Nature Communications, 12, Artikel 4978. https://doi.org/10.1038/s41467-021-25258-3

Sneskov, K., Schwabe, T., Kongsted, J. & Christiansen, O. (2011). The polarizable embedding coupled cluster method. Journal of Chemical Physics, 134, 104108-104123. https://doi.org/10.1063/1.3560034

Britz, D. (1980). The point method for electrochemical digital simulation. Analytica Chimica Acta, 122, 331-336.

Frank, M., Schmitz, G. A. & Hättig, C. (2017). The PNO–MP2 gradient and its application to molecular geometry optimisations. Molecular Physics, 115(3), 343-356. https://doi.org/10.1080/00268976.2016.1263762

Denofrio, M. P., Hatz, S., Lorente, C., Cabrerizo, F. M., Ogilby, P. R. & Thomas, A. H. (2009). The photosensitizing activity of lumazine using 2'-deoxyguanosine 5'-monophosphate and HeLa cells as targets. Photochemical & Photobiological Sciences, 8, 1539-1549.

Larsen, J., Madsen, D., Poulsen, J.-A., Poulsen, T. D., Keiding, S. R. & Thøgersen, J. (2002). The photoisomerization of aqueous ICN studied by subpicosecond transient absorption spectroscopy. Journal of Chemical Physics, 116, 7997-8005.

Tjelldén, A. K. E., Kristiansen, S. M., Birkedal, H. & Jans, M. M. E. (2018). The pattern of human bone dissolution-A histological study of Iron Age warriors from a Danish wetland site. International Journal of Osteoarchaeology, 28(4), 407-418. https://doi.org/10.1002/oa.2666

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

Palle, J., Wittig, N. K., Østergaard, M., Jensen, A. B. & Birkedal, H. (2019). The osteocyte lacuno-canalicular network in bone investigated by synchrotron radiation-based techniques. I B. Müller & G. Wang (red.), Developments in X-Ray Tomography XII (Bind 11113). Artikel 1111316 SPIE. Digital Library. https://doi.org/10.1117/12.2531980

Fernández, B., Christiansen, O., Bludsky, O., Jørgensen, P. & Mikkelsen, K. V. (1996). Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and CIO₂ radicals in different solvents. Journal of Chemical Physics, 104(2), Artikel 629. https://doi.org/10.1063/1.470858

Ragnarsson, Á. S., Uriarte, I. L., Howell, C., Saeed, K. H. & Weidner, T. (2025). The Orientation of Human Fibrinogen at Biomedically Relevant Polydimethylsiloxane-Water Interfaces. Langmuir, 41(19), 12089-12095. https://doi.org/10.1021/acs.langmuir.5c00581

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

Osted, A., Kongsted, J. & Christiansen, O. (2005). Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 1430-1440.

Rajaraman, G., Christensen, K. E., Larsen, F. K., Timco, G. A. & Winpenny, R. E. P. (2005). Theoretical studies on di- and tetra-nuclear Ni pivalate complexes. Chemical Communications, 3053-3055.

Viskolcz, B. & Jensen, S. K. (2005). Theoretical studies of carbon dioxide catalysis of peroxynitrite isomerizations. J. Mol. Struc. - Theochem., 731, 57-60.

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

Nielsen, A. B., Tan, K. O., Shankar, R., Penzel, S., Cadalbert, R., Samoson, A., Meier, B. H. & Ernst, M. (2016). Theoretical description of RESPIRATION-CP. Chemical Physics Letters, 645, 150-156. https://doi.org/10.1016/j.cplett.2015.12.043

Omiste, J. J., Gärttner, M., Schmelcher, P., González-Férez, R., Holmegaard, L., Nielsen, J. H., Stapelfeldt, H. & Küpper, J. (2011). Theoretical description of adiabatic laser alignment and mixed-field orientation: the need for a non-adiabatic model. Physical Chemistry Chemical Physics, 13, 18815-18824. https://doi.org/10.1039/C1CP21195A

Jørgensen, K. A., Kobayashi, S. (red.) & Jørgensen, K. A. (red.) (2001). Theoretical Calculations of Metal-catalyzed Cycloaddition Reactions. I In Metal-catalyzed Cycloaddition Reactions (s. Advance article)

Britz, D. & Bauer, H. H. (1968). Theoretical calculation of polarographic solution-resistance. Journal of Electroanalytical Chemistry, 18, 1-4.

Artiukhin, D. G., Eschenbach, P., Matysik, J. & Neugebauer, J. (2021). Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems i and II as well as of Purple Bacteria. Journal of Physical Chemistry B, 125(12), 3066-3079. https://doi.org/10.1021/acs.jpcb.0c10656

Zavorotynska, O., Corno, M., Pinatel, E., Rude, L. H., Ugliengo, P., Jensen, T. R. & Baricco, M. (2012). Theoretical and Experimental Study of LiBH4-LiCl Solid Solution. Crystals, 2, 144-158.

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

Kongsted, J., Osted, A., Pedersen, T. B., Mikkelsen, K. V. & Christiansen, O. (2004). The n -pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study. Journal of Chemical Physics, 108, 8624-8632.

Liu, H., Liang, X., Søhoel, H., Bülow, A. & Bols, M. (2001). The Noeuromycin, A Glycosyl Cation Mimic that Strongly Inhibit Glycosidases. Journal of the American Chemical Society, 123, 5116-5117.

Helwig, M., Hoshino, A., Berridge, C., Lee, S.-N., Lorenzen, N., Otzen, D., Eriksen, J. & Lindberg, I. (2013). The neuroendocrine protein 7B2 suppresses the aggregation of neurodegenerative disease-related proteins. Journal of Biological Chemistry, 288(2), 1114.

Czyznikowska, Z., Zalesny, R., Ziolkowski, M., Gora, R. W. & Cysewski, P. (2007). The Nature of Interactions in Uracil Dimer: An ab initio Study. Chemical Physics Letters, 450, 132-137.

Jacobsen, K. M., Keiding, U., Clement, L. L., Schaffert, E. S., Rambaruth, N., Johannsen, M., Drickamer, K. & Poulsen, T. (2015). The Natural Product Brartemicin is a High Affinity Ligand for the Carbohydrate-Recognition Domain of the Macrophage Receptor Mincle. MedChemComm, 6(4), 647-652. https://doi.org/10.1039/c4md00512k, https://doi.org/10.1039/C4MD00512K

Frahm, H., Hansen, S. K., Vad, B. S., Nielsen, E. H., Nielsen, J. T., Vosegaard, T., Skrydstrup, T. & Otzen, D. E. (2015). The natural, peptaibolic peptide SPF-5506-A4 adopts a β-bend spiral structure, shows low hemolytic activity and targets membranes through formation of large pores. Biochimica et Biophysica Acta - Proteins and Proteomics, 1854(8), 882-889. https://doi.org/10.1016/j.bbapap.2015.03.003

Rodriguez-Palomo, A., Vibe, P. A. S., Athanasiadou, D., Palle, J., Nielsen, L. C., Avaro, J. T., Christensen, T. E. K., Wittig, N. K., Jørgensen, M. R. V., Kantor, I., Burghammer, M., Liu, J., Checchia, S., Appel, C., Jørgensen, K. A., Garde, E., Heide-Jørgensen, M. P., Liebi, M. & Birkedal, H. (2026). The narwhal tusk assembles its macroscopic helix from building blocks with opposing twists. Nature Communications, 17(1), Artikel 8098. https://doi.org/10.1038/s41467-026-75689-z

Fruergaard, S., Lund, M. B., Schramm, A., Vosegaard, T. & Bilde, T. (2021). The myth of antibiotic spider silk. iScience, 24(10), Artikel 103125. https://doi.org/10.1016/j.isci.2021.103125

Röcker, A. E., Müller, J. A., Dietzel, E., Harms, M., Krüger, F., Heid, C., Sowislok, A., Riber, C. F., Kupke, A., Lippold, S., von Einem, J., Beer, J., Knöll, B., Becker, S., Schmidt-Charnasit, J., Otto, M., Vapalahti, O., Zelikin, A. N., Bitan, G. ... Münch, J. (2018). The molecular tweezer CLR01 inhibits Ebola and Zika virus infection. Antiviral Research, 152, 26-35. https://doi.org/10.1016/j.antiviral.2018.02.003

Koch, H., Jørgensen, P. & Helgaker, T. (1996). The molecular structure of ferrocene. Journal of Chemical Physics, 104(23), Artikel 9528. https://doi.org/10.1063/1.471695

Noziere, B., Kalberer, M., Claeys, M., Allan, J., D'Anna, B., Decesari, S., Finessi, E., Glasius, M., Grgic, I., Hamilton, J. F., Hoffmann, T., Iinuma, Y., Jaoui, M., Kahnt, A., Kampf, C. J., Kourtchev, I., Maenhaut, W., Marsden, N., Saarikoski, S. ... Wisthaler, A. (2015). The Molecular Identification of Organic Compounds in the Atmosphere: State of the Art and Challenges. Chemical Reviews, 115(10), 3919-3983. https://doi.org/10.1021/cr5003485

Bykov, D., Kristensen, K. & Kjærgaard, T. (2016). The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient. Journal of Chemical Physics, 145(2), Artikel 024106. https://doi.org/10.1063/1.4956454

Halkier, A., Coriani, S. & Jørgensen, P. (1998). The molecular electric quadrupole moment of N₂. Chemical Physics Letters, 294(4-5), 292-296. https://doi.org/10.1016/S0009-2614(98)00878-1

Stenvang, M. R., Andreasen, M. & Otzen, D. (2014). The Molecular Basis for TGFBIp-Related Corneal Dystrophies. I Bio-nanoimaging : Protein Misfolding and Aggregation (s. 179-188). Elsevier. https://doi.org/10.1016/B978-0-12-394431-3.00016-X

Sharifi, S., Jensen, G. V., Pedersen, J. S., Marti, O. & Amirkhani, M. (2014). The mixture of poly(propylene-glycol)-block-poly(ethylene-glycol)-block-PPG with C₁₂E₅ microemulsion. Physics and Chemistry of Liquids, 52(1), 113-121. https://doi.org/10.1080/00319104.2013.806215

Wang, G., Dorn, K. V., Siebeneichler, S., Valldor, M., Smetana, V. & Mudring, A. V. (2022). The missing link between zeolites and polyoxometalates. Science Advances, 8(46), Artikel eadd9320. https://doi.org/10.1126/sciadv.add9320, https://doi.org/10.1126/sciadv.add9320

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Institut for Kemi