Department of Chemistry

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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 the Department of Chemistry

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Dupont, S., Qu, Z., Kiwanuka, S. S., Hooper, L. E., Knight, J. C., Keiding, S. R. & Kaminski, C. F. (2014). Ultra-high repetition rate absorption spectroscopy with low noise supercontinuum radiation generated in an all-normal dispersion fibre. Laser Physics Letters, 11(7), Article 075601. https://doi.org/10.1088/1612-2011/11/7/075601
Nguyen, Q., Christensen, M. K., Cozzi, F., Zare, A., Hansen, A. M. K., Kristensen, K., Tulinius, T. E., Madsen, H., Christensen, J. H., Brandt, J., Massling, A., Nøjgaard, J. K. & Glasius, M. (2014). Understanding the anthropogenic influence on formation of biogenic secondary organic aerosols in Denmark via analysis of organosulfates and related oxidation products. Atmospheric Chemistry and Physics, 14, 8961-8981. https://doi.org/10.5194/acp-14-8961-2014
Jensen, F. (2014). Unifying general and segmented contracted basis sets. Segmented polarization consistent basis sets. Journal of Chemical Theory and Computation, 10(3), 1074-1085. https://doi.org/10.1021/ct401026a
Marchiori, C., Di Liberto, G., Soliveri, G., Loconte, L., Lo Presti, L., Meroni, D., Ceotto, M., Oliva, C., Cappelli, S., Cappelletti, G., Aieta, C. & Ardizzone, S. (2014). Unraveling the cooperative mechanism of visible-light absorption in bulk N,Nb codoped TiO2 powders of nanomaterials. The Journal of Physical Chemistry Part C, 118(41), 24152-24164. https://doi.org/10.1021/jp507143z
Jensen, S. K., Thøgersen, J. & Keiding, S. R. (2014). Vibrational relaxation of NO3-(aq). Chemical Physics, 442, 86-92. https://doi.org/10.1016/j.chemphys.2014.03.014
Nielsen, J. T. & Nielsen, N. C. (2014). VirtualSpectrum, a Tool for Simulating Peak List for Multiple-Dimensional NMR Spectra. Journal of Biomolecular N M R, 60(1), 51-66. https://doi.org/10.1007/s10858-014-9851-1
Mirbagheri, N., Wang, D., Peng, C., Wang, J., Huang, Q., Fan, C. & Ferapontova, E. (2014). Visible Light Driven Photoelectrochemical Water Oxidation by Zn- and Ti- doped Hematite Nanostructures. A C S Catalysis, 4(6), 2006-2015. https://doi.org/10.1021/cs500372v
Nguyen, Q., Butcher, A. C., King, S. M. & Bilde, M. (2014). Volatility: Probing the organic fraction of nascent sea spray aerosol. In M. Kulmara, M. Boy & J. Kontkanen (Eds.), Proceedings of Nordic Center of Excellence in 'Cryosphere-Atmosphere Interactions in a Changing Arctic Climate': Annual Meeting 2014 (pp. 75-77). Finnish Association for Aerosol Research. http://www.atm.helsinki.fi/FAAR/reportseries/rs-155.pdf
Su, R., Forde, M., He, Q., Shen, Y., Wang, X., Dimitratos, N., Wendt, S., Huang, Y., Iversen, B. B., Kiely, C., Besenbacher, F. & Hutchings, G. (2014). Well-controlled metal co-catalysts synthesised by chemical vapour impregnation for photocatalytic hydrogen production and water purification. Dalton Transactions , 43(40), 14976-14982. https://doi.org/10.1039/C4DT01309C
Küpper, J., Stern, S., Holmegaard, L., Filsinger, F., Rouzée, A., Rudenko, A., Johnsson, P., V. Martin, A., Adolph, M., Aquila, A., Bajt, S., Barty, A., Bostedt, C., Bozek, J., Caleman, C., Coffee, R., Coppola, N., Delmas, T., Epp, S. ... N. Chapman, H. (2014). X-ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser. Physical Review Letters, 112, 083002,1-6. https://doi.org/10.1103/PhysRevLett.112.083002
Mortuza, G. B., Cavazza, T., Garcia-Mayoral, M. F., Hermida, D., Peset, I., Pedrero, J. G., Merino, N., Blanco, F. J., Lyngso, J., Bruix, M., Pedersen, J. S., Vernos, I. & Montoya, G. (2014). XTACC3-XMAP215 association reveals an asymmetric interaction promoting microtubule elongation. Nature Communications, 5, Article 5072. https://doi.org/10.1038/ncomms6072
Albrecht, L., Villegas, C., Jacobsen, C. B. & Jørgensen, K. A. (2013). 1,4-Naphthoquinones in H-Bond-Directed Trienamine-Mediated Strategies. Organic Letters, 15(12), 3010-3013. https://doi.org/10.1021/ol401204a
Godtliebsen, I. H. & Christiansen, O. (2013). A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation. Physical Chemistry Chemical Physics, 15, 10035-10048. https://doi.org/10.1039/C3CP50283J
Korsager, S., Nielsen, D. U., Taaning, R. H. & Skrydstrup, T. (2013). Access to β-keto esters by palladium-catalyzed carbonylative coupling of aryl halides with monoester potassium malonates. Angewandte Chemie International Edition, 52(37), 9763-9766. https://doi.org/10.1002/anie.201304072
Olliges-Stadler, I., Rossell, M. D., Süess, M. J., Ludi, B., Bunk, O., Pedersen, J. S., Birkedal, H. & Niederberger, M. (2013). A comprehensive study of the crystallization mechanism involved in the nonaqueous formation of tungstite. Nanoscale, 5(18), 8517-8525. https://doi.org/10.1039/c3nr02020g
Nielsen, A. B., Jain, S. K., Ernst, M., Meier, B. H. & Nielsen, N. C. (2013). Adiabatic Rotor-Echo-Short-Pulse-Irradiation Mediated Cross-Polarization. Journal of Magnetic Resonance, 237, 147-151. https://doi.org/10.1016/j.jmr.2013.09.002
Liu, M., Fu, J., Hejesen, C., Yang, Y., Woodbury, N. W., Gothelf, K., Liu, Y. & Yan, H. (2013). A DNA tweezer-actuated enzyme nanoreactor. Nature Communications, 4, Article 2127. https://doi.org/10.1038/ncomms3127
Su, R., Lu, Z., Jiang, S., Shen, Y., Su, W. & Chen, K. (2013). Ag decorated (Ba,Sr)(Co,Fe)O3 cathodes for solid oxide fuel cells prepared by electroless silver deposition. International Journal of Hydrogen Energy, 38(5), 2413-2420. https://doi.org/10.1016/j.ijhydene.2012.11.126
Sosna, M., Boer, H. & Bartlett, P. N. (2013). A His-Tagged Melanocarpus albomyces Laccase and its Electrochemistry upon Immobilisation on NTA-Modified Electrodes and in Conducting Polymer Films. Journal de Chimie Physique et de Physico-Chimie Biologique, 14(10), 2225 – 2231 . https://doi.org/10.1002/cphc.201300340
Kromann-Hansen, T., Lund, I. K., Liu, Z., Andreasen, P. A., Høyer-Hansen, G. & Sørensen, H. P. (2013). Allosteric Inactivation of a Trypsin-Like Serine Protease by An Antibody Binding to the 37- and 70-Loops. Biochemistry, 52(40), 7114–7126. https://doi.org/10.1021/bi400491k
Skibsted, J. (2013). Aluminum incorporated in the Calcium Silicate Hydrate (C-S-H) phase studied by solid-state NMR spectroscopy. In D. Stephan, H. V. Daake & G. Land (Eds.), Proceedings of the 1st International Conference on the Chemistry of Construction Materials, 7-9 October 2013, Berlin GDCh Division of Chemistry of Construction Chemicals.
Elm, J., Jørgensen, S., Bilde, M. & Mikkelsen, K. V. (2013). Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: A computational methodology study. Physical Chemistry Chemical Physics, 15(24), 9636-9645. https://doi.org/10.1039/c3cp50192b
Jiang, H., Albrecht, L. & Jørgensen, K. A. (2013). Aminocatalytic remote functionalization strategies. Chemical Science, 4(6), 2287-2300. https://doi.org/10.1039/c3sc50405k
Ahlburg, A., Lindhardt, A. T., Taaning, R. H., Modvig, A. E. & Skrydstrup, T. (2013). An air-tolerant approach to the carbonylative Suzuki-Miyaura coupling: applications in isotope labeling. Journal of Organic Chemistry, 78(20), 10310–10318. https://doi.org/10.1021/jo401696c
Jensen, F. (2013). Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations. Theoretical Chemistry Accounts, 132(8), Article 1380. https://doi.org/10.1007/s00214-013-1380-6
Ruggenthaler, M., Nielsen, S. E. B. & Van Leeuwen, R. (2013). Analytic density functionals with initial-state dependence and memory. Physical Review A, 88(2), 022512, 1-11. https://doi.org/10.1103/PhysRevA.88.022512
Leardini, F., Paolone, A., Palumbo, O., Cantelli, R., Nielsen, T. K. & Jensen, T. R. (2013). Anelastic spectroscopy investigation of nano-confined alanates. Journal of Alloys and Compounds, 580(SUPPL1), S70-S72. https://doi.org/10.1016/j.jallcom.2013.03.226
Bosio, G., Breitenbach, T., Parisi, J., Reigosa, M., Blaikie, F. H., Pedersen, B. W., Silva, E. F. F. D., Martire, D. & Ogilby, P. R. (2013). Antioxidant beta-Carotene does not Quench Singlet Oxygen in Mammalian Cells. Journal of the American Chemical Society, 135(1), 272-279. https://doi.org/10.1021/ja308930a
Høyvik, I.-M., Kristensen, K., Kjærgaard, T. & Jørgensen, P. (2013). A perspective on the localizability of Hartree-Fock orbitals. Theoretical Chemistry Accounts, 133(1), Article UNSP 1417 . https://doi.org/10.1007/s00214-013-1417-x
Johnson, J. A., Lin, Q., Wu, L.-C., Obaidi, N., Olson, Z. L., Reeson, T. C., Chen, Y.-S. & Zhang, J. (2013). A "pillar-free", highly porous metalloporphyrinic framework exhibiting eclipsed porphyrin arrays. Chemical Communications, 49(27), 2828-2830. https://doi.org/10.1039/c3cc00049d
Nygaard, C. R. & Olsen, J. (2013). A Second-Order Unconstrained Optimization Method for Canonical-Ensemble Density-Functional Methods. Journal of Chemical Physics, 138(9), Article 094109. https://doi.org/10.1063/1.4791571
Avanti, C., Oktaviani, N. A., Hinrichs, W. L. J., Frijlink, H. W. & Mulder, F. A. A. (2013). Aspartate buffer and divalent metal ions affect oxytocin in aqueous solution and protect it from degradation. International Journal of Pharmaceutics, 444(1-2), 139-145. https://doi.org/10.1016/j.ijpharm.2013.01.051
Zhang, Y., Panneerselvam, K., Ogaki, R., Rigau, L. H., van der westen, R., Jensen, B. E. B., Mian Teo, B., Zhu, M. & Stadler, B. M. (2013). Assembly of Poly(dopamine)/Poly(N-isopropyl acrylamide) Mixed Films and their Temperature Dependent Interaction with Proteins, Liposomes and Cells. Langmuir, 29(32), 10213-10222. https://doi.org/10.1021/la402118u
Elm, J., Bilde, M. & Mikkelsen, K. V. (2013). Assessment of binding energies of atmospherically relevant clusters. Physical Chemistry Chemical Physics, 15(39), 16442-16445. https://doi.org/10.1039/c3cp52616j
Dell'Amico, L., Companyo, X., Naicker, T., Bräuer, T. M. & Jørgensen, K. A. (2013). Asymmetric organocatalytic benzylation of α,β-unsaturated aldehydes with toluenes. European Journal of Organic Chemistry, 2013(24), 5262-5265. https://doi.org/10.1002/ejoc.201300899
Jiang, H., Cruz, D. C., Li, Y., Lauridsen, V. H. & Jørgensen, K. A. (2013). Asymmetric Organocatalytic Thio-Diels–Alder Reactions via Trienamine Catalysis. Journal of the American Chemical Society, 135(13), 5200–5207. https://doi.org/10.1021/ja4007244
Bindzus, N., Cargnoni, F., Iversen, B. B. & Gatti, C. (2013). A Theoretical Study on the Rotational Motion and Interactions in the Disordered Phase of MBH4 (M = Li, Na, K, Rb, Cs). The Journal of Physical Chemistry Part C, 117(5), 2308-2316. https://doi.org/10.1021/jp308777n
Karkamkar, A., Parab, K., Camaioni, D. M., Neiner, D., Cho, H., Nielsen, T. K. & Autrey, T. (2013). A thermodynamic and kinetic study of the heterolytic activation of hydrogen by frustrated borane–amine Lewis pairs. Dalton Transactions , 42(3), 615-619. https://doi.org/10.1039/c2dt31628e
Shimizu, K., Abel, M.-L., Phanopoulos, C., Holvoet, S. & Watts, J. F. (2013). A ToF-SIMS investigation of the thermodynamics and bonding of polymeric methylene diphenyl diisocyanate on oxidised aluminium and iron surfaces. R S C Advances, 3(27), 10754-10763. https://doi.org/10.1039/c3ra22696d
Jensen, F. (2013). Atomic orbital basis sets. Wiley Interdisciplinary Reviews: Computational Molecular Science, 3(3), 273-295. https://doi.org/10.1002/wcms.1123
Hejesen, C., Pedersen, L. K., Gothelf, K. V. & Hansen, N. J. V. (2013). A Traceless Aryl-Triazene Linker for DNA-Directed Chemistry. Organic and Biomolecular Chemistry, 11(15), 2493-2497. https://doi.org/10.1039/C3OB27504C
Gerlei, K. Z., Jákli, I., Szőri, M., Jensen, S. K., Viskolcz, B., Csizmadia, I. G. & Perczel, A. (2013). Atropisomerism of the Asn α Radicals Revealed by Ramachandran Surface Topology. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 117(41), 12402-12409. https://doi.org/10.1021/jp4070906
Bright, S. A., Brinkø, A., Larsen, M. T., Sinning, S., Williams, D. C. & Jensen, H. H. (2013). Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma. Bioorganic & Medicinal Chemistry Letters, 23(5), 1220-4. https://doi.org/10.1016/j.bmcl.2013.01.020
Dell'Amico, L., Albrecht, L., Naicker, T., Poulsen, P. H. & Jørgensen, K. A. (2013). Beyond Classical Reactivity Patterns: Shifting from 1,4- to 1,6-Additions in Regio- and Enantioselective Organocatalyzed Vinylogous Reactions of Olefinic Lactones with Enals and 2,4-Dienals. Journal of the American Chemical Society, 135(21), 8063-8070. https://doi.org/10.1021/ja4029928
Roodbeen, R., Paaske, B., Jiang, L., Jensen, J. K., Christensen, A., Nielsen, J. T., Huang, M., Mulder, F. A. A., Nielsen, N. C., Andreasen, P. & Jensen, K. J. (2013). Bicyclic Peptide Inhibitor of Urokinase-Type Plasminogen Activator: Mode of Action. ChemBioChem, 14(16), 2179–2188. https://doi.org/10.1002/cbic.201300335
Fejerskov, B., Smith, A. A. A., Jensen, B. E. B., Hussmann, T. & Zelikin, A. N. (2013). Bioresorbable Surface-Adhered Enzymatic Microreactors Based on Physical Hydrogels of Poly(vinyl alcohol). Langmuir, 29(1), 344-54. https://doi.org/10.1021/la3040903
Gibbs, G. V., Ross, N. L., Cox, D. F., Rosso, K. M., Iversen, B. B. & Spackman, M. A. (2013). Bonded Radii and the Contraction of the Electron Density of the Oxygen Atom by Bonded Iteractions. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(7), 1632-1640. https://doi.org/10.1021/jp310462g
Rodríguez-Escrich, C., Davis, R., Jiang, H., Stiller, J., Johansen, T. & Jørgensen, K. A. (2013). Breaking Symmetry with Symmetry: Bifacial Selectivity in the Asymmetric Cycloaddition of Anthracene Derivatives. Chemistry - A European Journal, 19(9), 2932–2936. https://doi.org/10.1002/chem.201300142
Bach-Gansmo, F. L., Irvine, S. C., Brüel, A., Thomsen, J. S. & Birkedal, H. (2013). Calcified cartilage islands in rat cortical bone. Calcified Tissue International, 92(4), 330-8. https://doi.org/10.1007/s00223-012-9682-6
Fransson, T., Coriani, S., Christiansen, O. & Norman, P. (2013). Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory. Journal of Chemical Physics, 138(12), Article 124311. https://doi.org/10.1063/1.4795835

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Department of Chemistry