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Department of Chemistry

Publications

The Department of Chemistry is one of the most productive departments at Aarhus University. A considerable number of articles are published every year.

Publications from Department of Chemistry

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Højlund, M. G., Zoccante, A. & Christiansen, O. (2024). Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem. The Journal of Chemical Physics, 160(2), Article 024105. https://doi.org/10.1063/5.0186000

Kvaal, S., Fredheim, H. R., Højlund, M. G. & Pedersen, T. B. (2025). Time-dependent Bivariational Principle: Theoretical Foundation for Real-Time Propagation Methods of Coupled-Cluster Type. Journal of Physical Chemistry A, 129(15), 3508-3521. https://doi.org/10.1021/acs.jpca.4c07417

Graae, K. V., Li, X., Sørensen, D. R., Ayerbe, E., Boyano, I., Sheptyakov, D., Jørgensen, M. R. V. & Norby, P. (2023). Time and space resolved operando synchrotron X-ray and Neutron diffraction study of NMC811/Si–Gr 5 Ah pouch cells. Journal of Power Sources, 570, Article 232993. https://doi.org/10.1016/j.jpowsour.2023.232993

Jorgensen, J. E., Filinchuk, Y. & Dmitriev, V. (2017). Tilting of semi-rigid GaF₆ octahedra in GaF₃ at high pressures. Powder Diffraction, 32(S1), S69-S73. https://doi.org/10.1017/S0885715616000701

Scheer, M., Bilodeau, R. C., Thøgersen, J. & Haugen, H. K. (1998). Threshold photodetachment of Al^-: Electron affinity and fine structure. Physical Review A, 57(3), R1493-R1496. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000694818&partnerID=40&md5=471c3d795c2ab5ef98df03f3e93e7052

Lin, J., Griffin, R. G., Nielsen, N. C. & Khaneja, N. (2016). Three pulse recoupling and phase jump matching. Journal of Magnetic Resonance, 263, 172-183. https://doi.org/10.1016/j.jmr.2015.11.012

Clausen, H. F., Chevallier, M.-A. S., Spackman, M. & Iversen, B. B. (2010). Three new co-crystals of hydroquinone: crystal structures and Hirshfeld surface analysis of intermolecular interactions. New Journal of Chemistry. https://doi.org/10.1039/b9nj00463g

Pickering, J. D., Amini, K., Brouard, M., Burt, M., Bush, I. J., Christensen, L., Lauer, A., Nielsen, J. H., Slater, C. S. & Stapelfeldt, H. (2016). Three-fold covariance imaging of laser-induced Coulomb explosions: Communication. Journal of Chemical Physics, 144(16), Article 161105. https://doi.org/10.1063/1.4947551

Yu, J., Sondergaard-Pedersen, F., Mamakhel, A., Lamagni, P. & Iversen, B. B. (2019). Three-dimensional morphology of anatase nanocrystals obtained from supercritical flow synthesis with industrial grade TiOSO₄ precursor. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 75, 1086-1095. https://doi.org/10.1107/S2052520619012733

Chatterley, A. S., Shepperson, B. & Stapelfeldt, H. (2017). Three-Dimensional Molecular Alignment Inside Helium Nanodroplets. Physical Review Letters, 119(7), Article 073202. https://doi.org/10.1103/PhysRevLett.119.073202

Lindballe, T. B., Kristensen, M. V., Kylling, A. P., Palima, D. Z., Glückstad, J., Keiding, S. R. & Stapelfeldt, H. (2011). Three-dimensional imaging and force characterization of multiple trapped particles in low NA counterpropagating optical traps. Journal of the European Optical Society - Rapid Publications, 6, 11057. https://doi.org/10.2971/jeos.2011.11057

Huang, Y., Guo, J., He, Y., Jia, R., Kou, J., Liu, J., Skrydstrup, T. & Xin, Z. (2025). Three-dimensional flower-like organic-dye-intercalated layered double hydroxide composite for efficient photocatalysis in heterogeneous flow chemistry. Journal of Materials Chemistry C. Advance online publication. https://doi.org/10.1039/d5tc00600g

Leemreize, H., Almer, J. D., Stock, S. R. & Birkedal, H. (2013). Three-dimensional distribution of polymorphs and magnesium in a calcified underwater attachment system by diffraction tomography. Journal of the Royal Society. Interface, 10(86), Article 20130319. https://doi.org/10.1098/rsif.2013.0319

Jockusch, S., Kazancioglu, E. O., Karaca, N., Arsu, N., Landgraf, S. & Ogilby, P. R. (2024). Thioxanthone Dioxide Triplet States Have Low Oxygen Quenching Rate Constants. The journal of physical chemistry. B, 128(1), 244-249. https://doi.org/10.1021/acs.jpcb.3c06077

Lu, H., Yimer, Y., Berger, R., Bonn, M., Pfaendtner, J. & Weidner, T. (2017). Thiolated Lysine-Leucine Peptides Self-Assemble into Biosilica Nucleation Pits on Gold Surfaces. Advanced Materials Interfaces, 4(16), 1700399, 1-7. Article 1700399. https://doi.org/10.1002/admi.201700399

Dey, S., Schönleber, A., Mondal, S., Prathapa, S. J., van Smaalen, S. & Larsen, F. K. (2016). The Z' = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C-H...O hydrogen bonds. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 72(3), 372-380. https://doi.org/10.1107/S2052520616005503

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

Gras, E. M., Barroso, J. M., Besalu, E., Christiansen, O. & Luis, J. M. (2009). The vibrational auto-adjusting perturbation theory. Theoretical Chemistry Accounts, 123(1-2), 41-49.

Coppens, P., Iversen, B. & Larsen, F. K. (2004). The use of synchrotron radiation in X-ray charge density analysis of coordination complexes. Coordin. Chem. Rev., 249, 179-195.

Yesiltas, B., Garcia-Moreno, P. J., Sørensen, A.-D. M., Banerjee, C., Anankanbil, S., Guo, Z., Ogilby, P. R. & Jacobsen, C. (2023). The Use of Soy and Egg Phosphatidylcholines Modified with Caffeic Acid Enhances the Oxidative Stability of High-Fat (70%) Fish Oil-in-Water Emulsions. Colloids and Interfaces , 7(3), Article 60. https://doi.org/10.3390/colloids7030060

Pedersen, J. N., Pedersen, J. S. & Otzen, D. E. (2015). The Use of Liprotides To Stabilize and Transport Hydrophobic Molecules. Biochemistry, 54(31), 4815-4823. https://doi.org/10.1021/acs.biochem.5b00547

Britz, D. (1984). The use of a computer in the corrosion laboratory. In Computer Aided Acquisition and Analysis of Corrosion Data. Proceedings, the Electrochemical Society (3 ed., Vol. 85, pp. 13-22).

Falsig, H., Gross, A., Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2006). The uptake of phenol on aerosol particles. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110, 660-670.

Karolchik, D., Kuhn, R. M., Baertsch, R., Barber, G. P., Clawson, H., Diekhans, M., Giardine, B., Harte, R. A., Hinrichs, A. S., Hsu, F., Kober, K. M., Miller, W., Pedersen, J. S., Pohl, A., Raney, B. J., Rhead, B., Rosenbloom, K. R., Smith, K. E., Stanke, M. ... Pedersen, J. S. (2008). The UCSC Genome Browser Database: 2008 update. Nucleic Acids Research, 36(Database issue), D773-9. https://doi.org/10.1093/nar/gkm966

Hinrichs, A. S., Karolchik, D., Baertsch, R., Barber, G. P., Bejerano, G., Clawson, H., Diekhans, M., Furey, T. S., Harte, R. A., Hsu, F., Hillman-Jackson, J., Kuhn, R. M., Pedersen, J. S., Pohl, A., Raney, B. J., Rosenbloom, K. R., Siepel, A., Smith, K. E., Sugnet, C. W. ... Pedersen, J. S. (2006). The UCSC Genome Browser Database: update 2006. Nucleic Acids Research, 34(Database issue), D590-8. https://doi.org/10.1093/nar/gkj144

Kuhn, R. M., Karolchik, D., Zweig, A. S., Trumbower, H., Thomas, D. J., Thakkapallayil, A., Sugnet, C. W., Stanke, M., Smith, K. E., Siepel, A., Rosenbloom, K. R., Rhead, B., Raney, B. J., Pohl, A., Pedersen, J. S., Hsu, F., Hinrichs, A. S., Harte, R. A., Diekhans, M. ... Pedersen, J. S. (2007). The UCSC genome browser database: update 2007. Nucleic Acids Research, 35(Database issue), D668-73. https://doi.org/10.1093/nar/gkl928

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

Thøgersen, L., Olsen, J., Yeager, D., Jørgensen, P., Salek, P. & Helgaker, T. (2004). The trust-region self-consistent field method: Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. Journal of Chemical Physics, 121, 16-27.

Thøgersen, L., Olsen, J., Köhn, A., Jørgensen, P., Salek, P. & Helgaker, T. (2005). The trust-region self-consistent field method in Kohn-Sham density-functional theory. Journal of Chemical Physics, 123, 074103-1-17.

Britz, D. (2011). The true history of adaptive grids in electrochemical simulation. Electrochimica Acta, 56(11), 4420-4421.

Nielsen, N. C. & Sørensen, O. W. (1996). The Tolerance to J Mismatch and the Symmetry Properties of INADEQUATE CR. Journal of Magnetic Resonance, 123, 135-139.

Pedersen, M. Ø., Underhaug, J., Dittmer, J., Miller, M. & Nielsen, N. C. (2008). The three-dimensional structure of CsmA: A small antenna protein from the green sulfur bacterium Chlorobium tepidum. FEBS Letters, 582(19), 2869-2874. https://doi.org/10.1016/j.febslet.2008.07.020

Casares, L., Moreno, R., Ali, K. X., Higgins, M., Dayalan Naidu, S., Neill, G., Cassin, L., Kiib, A. E., Svenningsen, E. B., Minassi, A., Honda, T., Poulsen, T. B., Wiel, C., Sayin, V. I., Dinkova-Kostova, A. T., Olagnier, D. & de la Vega, L. (2022). The synthetic triterpenoids CDDO-TFEA and CDDO-Me, but not CDDO, promote nuclear exclusion of BACH1 impairing its activity. Redox Biology, 51, Article 102291. https://doi.org/10.1016/j.redox.2022.102291

Delgado-López, J. M., Bertolotti, F., Lyngsø, J., Pedersen, J. S., Cervellino, A., Masciocchi, N. & Guagliardi, A. (2017). The synergic role of collagen and citrate in stabilizing amorphous calcium phosphate precursors with platy morphology. Acta Biomaterialia, 49, 555-562. https://doi.org/10.1016/j.actbio.2016.11.041

Gerstenberg, M. C. & Pedersen, J. S. (2001). The Surface-Induced Ordering of Triblock Copolymer Micelles at the Solid-Liquid Interface. 2. Modeling. Langmuir, 17(22), 7040-7046.

Daniel, P., Shylin, S. I., Lu, H., Tahir, M. N., Panthoefer, M., Weidner, T., Moeller, A., Ksenofontova, V. & Tremel, W. (2018). The surface chemistry of iron oxide nanocrystals: surface reduction of γ-Fe₂O₃ to Fe₃O₄ by redox-active catechol surface ligands. Journal of Materials Chemistry C, 6(2), 326-333. https://doi.org/10.1039/c7tc04795a

Petersen, S. V., Valnickova, Z., Oury, T. D., Crapo, J. D., Nielsen, N. C. & Enghild, J. J. (2007). The Subunit Composition of Human Extracellylar Superoxide Dismutate (EC-SOD) Regulate Enzymatic Activity. B M C Biochemistry, 8, 19.

Steiner, E. M., Lyngsø, J., Guy, J. E., Bourenkov, G., Lindqvist, Y., Schneider, T. R., Pedersen, J. S., Schneider, G. & Schnell, R. (2018). The structure of the N-terminal module of the cell wall hydrolase RipA and its role in regulating catalytic activity. Proteins: Structure, Function and Bioinformatics, 86(9), 912-923. https://doi.org/10.1002/prot.25523

Bak, M., Sørensen, M. D., Sørensen, E. S., Rasmussen, L. K., Sørensen, O. W., Petersen, T. E. & Nielsen, N. C. (2000). The structure of the membrane-binding 38 C-terminal residues from bovine PP3 determined by liquid- and solid-state NMR spectroscopy. FEBS journal, 267, 188-199.

Lutz, H., Jaeger, V., Schmüser, L., Bonn, M., Pfaendtner, J. & Weidner, T. (2017). The Structure of the Diatom Silaffin Peptide R5 within Freestanding Two-Dimensional Biosilica Sheets. Angewandte Chemie International Edition, 56(28), 8277-8280. https://doi.org/10.1002/anie.201702707

Pedersen, J. S. & Gerstenberg, M. C. (2003). The structure of P85 Pluronic block copolymer micelles determined by small-angle neutron scattering. Colloid Surface A, 213, 175-187.

Gao, Q., Grzyb, K., Gamon, L. F., Ogilby, P. R., Pedzinski, T. & Davies, M. J. (2023). The Structure of Model and Peptide Disulfides Markedly Affects their Reactivity and Products formed with Singlet Oxygen. Free Radical Biology and Medicine, 207, 320-329. https://doi.org/10.1016/j.freeradbiomed.2023.08.024

Mauri, S., Weidner, T. & Arnolds, H. (2014). The structure of insulin at the air/water interface: monomers or dimers? Physical Chemistry Chemical Physics, 16(48), 26722-26724. https://doi.org/10.1039/c4cp04926h

Filsø, M., Chaaban, I., Al Shehabi, A., Skibsted, J. & Lock, N. (2017). The structure-directing amine changes everything: Structures and optical properties of two-dimensional thiostannates. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 73, 931-940. https://doi.org/10.1107/S2052520617010630

Lindgreen, H., Drits, V. A., Sakharov, B. A., Jakobsen, H. J., Salyn, A. L., Dainyak, L. G. & Krøyer, H. (2002). The structure and diagenetic transformation of illite-smectite and chlorite-smectite from North Sea Cretaceous-Tertiary chalk. Clay Minerals, 37, 429-450.

Donslund, B. S., Ventura, A. M., Larsen, J., Ibsen, L. & Jørgensen, K. A. (2015). The stereoselective formation of highly substituted CF₃-dihydropyrans as versatile building blocks. Chemical Communications, 51(71), 13666-13669. https://doi.org/10.1039/c5cc04874e

Juul-Madsen, L., Cordua, N., Greve, R. D., Pedersen, K., Trinderup, H. H., Petersen, E. & Jensen, H. H. (2025). The Stereochemical Outcome of Galactosylations Is Influenced by Both the Position and Electron-Withdrawing Power of Distal Acyl Protecting Groups. The Journal of Organic Chemistry, 90(20), 6662-6671. https://doi.org/10.1021/acs.joc.4c02956

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

Behrens, M. A., Sendall, T. J., Pedersen, J. S., Kjeldgaard, M., Huntington, J. A. & Jensen, J. K. (2014). The Shapes of Z-α1-Antitrypsin Polymers in Solution Support the C-Terminal Domain-Swap Mechanism of Polymerization. Biophysical Journal, 107(8), 1905-1912. https://doi.org/10.1016/j.bpj.2014.08.030

Displaying results 301 to 350 out of 5084

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Department of Chemistry