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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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Kristensen, K., Kjærgaard, T., Høyvik, I.-M., Ettenhuber, P., Jørgensen, P., Jansik, B., Reine, S. & Jakowski, J. (2013). The divide–expand–consolidate MP2 scheme goes massively parallel. Molecular Physics, 111(9-11), 1196-1210. https://doi.org/10.1080/00268976.2013.783941

Skibsted, J. & Andersen, M. D. (2013). The effect of alkali ions on the incorporation of aluminum in the calcium silicate hydrate (C-S-H) phase resulting from Portland cement hydration studied by ²⁹Si MAS NMR. Journal of the American Ceramic Society, 96(2), 651-656. https://doi.org/10.1111/jace.12024

Birkedal, H., Froelich, S., Leemreize, H., Stallbohm, R. & Tseng, Y.-H. (2013). The Mineralized Byssus of Anomia Simplex: a Calcified Attachment System. In H. Birkedal, S. Frølic, H. Leemreiz, R. Stallbohm & Y. H. Tseng (Eds.), Biological and Biomimetic Adhesives: Challenges and Opportunities (pp. 16-26). Royal Society of Chemistry. https://doi.org/10.1039/9781849737135-00016

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

Dasgupta, T., Yin, H., de Boor, J., Stiewe, C., Iversen, B. B. & Müller, E. (2013). Thermal Instability of β-ZnSb: Insights from Transport and Structural Measurements. Journal of Electronic Materials, 42(7), 1988-1991. https://doi.org/10.1007/s11664-013-2490-6

Søndergaard, M., Christensen, M., Borup, K. A., Yin, H. & Iversen, B. B. (2013). Thermal stability and thermoelectric properties of Mg₂Si_0.4Sn_0.6 and Mg₂Si_0.6Sn_0.4. Journal of Materials Science, 48(5), 2002-2008. https://doi.org/10.1007/s10853-012-6967-0

Kunther, W., Dai, Z., Garzon, S. F., Herfort, J. & Skibsted, J. (2013). Thermodynamic modeling of Portland cement – metakaolin – limestone blends. 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.

Søndergaard, M., Christensen, M., Borup, K. A., Yin, H. & Iversen, B. B. (2013). Thermoelectric Properties of the Entire Composition Range in Mg₂Si_0.9925−xSn_xSb_0.0075. Journal of Electronic Materials, 42(7), 1417-1421. https://doi.org/10.1007/S11664-012-2282-4

Dasgupta, T., Stiewe, C., Sesselmann, A., Yin, H., Iversen, B. B. & Mueller, E. (2013). Thermoelectric studies in β-Zn₄Sb₃-the complex interdependence between thermal stability, thermoelectric transport, and zinc content. Journal of Applied Physics, 113(10), Article 103708. https://doi.org/10.1063/1.4794816

Maurer, S., Waschatko, G., Schach, D., Zielbauer, B. I., Dahl, J., Weidner, T., Bonn, M. & Vilgis, T. A. (2013). The role of intact oleosin for stabilization and function of oleosomes. Journal of Physical Chemistry B, 117(44), 13872-13883. https://doi.org/10.1021/jp403893n

Thøgersen, J., Nielsen, J. B., Jensen, S. K., Keiding, S. R., Odelius, M., Ogden, T., Réhault, J. & Helbing, J. (2013). The rotation of NO₃− as a probe of molecular ion - water interactions. E P J Web of Conferences, 41, Article 06002. https://doi.org/10.1051/epjconf/20134106002

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

Busuttil, K., Rotaru, A., Dong, M., Besenbacher, F. & Gothelf, K. V. (2013). Transfer of a protein pattern from self-assembled DNA origami to a functionalized substrate. Chemical Communications, 49(19), 1927-1929. https://doi.org/10.1039/c3cc37408d

Cerný, R., Schouwink, P., Sadikin, Y., Stare, K., Smrčok, L., Richter, B. & Jensen, T. R. (2013). Trimetallic Borohydride Li₃MZn₅(BH₄)₁₅ (M = Mg, Mn) Containing Two Weakly Interconnected Frameworks. Inorganic Chemistry, 52(17), 9941-9947. https://doi.org/10.1021/ic401139k

Erk, B., Rolles, D., Foucar, L., Rudek, B., Epp, S. W., Cryle, M., Bostedt, C., Schorb, S., Bozek, J., Rouzee, A., Hundertmark, A., Marchenko, T., Simon, M., Filsinger, F., Christensen, L., De, S., Trippel, S., Küpper, J., Stapelfeldt, H. ... Rudenko, A. (2013). Ultrafast Charge Rearrangement and Nuclear Dynamics upon Inner-Shell Multiple Ionization of Small Polyatomic Molecules. Physical Review Letters, 110(5), Article 053003. https://doi.org/10.1103/PhysRevLett.110.053003

Skibsted, J., Sevelsted, T. F., Poulsen, S. L. & Tran, T. T. (2013). Untersuchung von Gast-Ionen-Aufnahme in Portlandzement - Teil 1. ZKG International, 66(4), 66-73.

Skibsted, J., Sevelsted, T. F., Poulsen, S. L. & Tran, T. T. (2013). Untersuchung von Gast-Ionen-Aufnahme in Portlandzement - Teil 2. ZKG International, 66(6), 46-52.

Filsø, M. Ø., Turner, M. J., Gibbs, G. V., Adams, S., Spackman, M. A. & Iversen, B. B. (2013). Visualizing lithium-ion migration pathways in battery materials. Chemistry: A European Journal, 19(46), 15535-15544. https://doi.org/10.1002/chem.201301504

Yli-Juuti, T., Zardini, A. A., Eriksson, A. C., Hansen, A. M. K., Pagels, J. H., Swietlicki, E., Svenningsson, B., Glasius, M., Worsnop, D., Riipinen, I. & Bilde, M. (2013). Volatility of Organic Aerosol: Evaporation of Ammonium Sulfate/Succinic Acid Aqueous Solution Droplets. Environmental Science & Technology, 47(21), 12123-12130. https://doi.org/10.1021/es401233c

Nielsen, S. B., Macchi, F., Raccosta, S., Langkilde, A. E., Giehm, L., Kyrsting, A., Svane, A. S. P., Manno, M., Christiansen, G., Nielsen, N. C., Oddershede, L., Vestergaard, B. & Otzen, D. (2013). Wildtype and A30P Mutant Alpha-Synuclein Form Different Fibril Structures. PLoS One, 8(7), Article e67713. https://doi.org/10.1371/journal.pone.0067713

Li, C., Yang, L., Xiao, J., Wu, Y.-C., Søndergaard, M., Luo, Y., Li, D., Meng, Q. & Iversen, B. B. (2013). ZnO nanoparticle based highly efficient CdS/CdSe quantum dot-sensitized solar cells. Physical Chemistry Chemical Physics, 15(22), 8710-8715. https://doi.org/10.1039/c3cp50365h

Gosalawit-Utke, R., Nielsen, T. K., Pranzas, K., Saldan, I., Pistidda, C., Karimi, F., Laipple, D., Skibsted, J., Jensen, T. R., Klassen, T. & Dornheim, M. (2012). 2LiBH₄–MgH₂ in a Resorcinol–Furfural Carbon Aerogel Scaffold for Reversible Hydrogen Storage. The Journal of Physical Chemistry Part C, 116(1), 1526-1534. https://doi.org/10.1021/jp2088127

Alcantara, K. S., Ramallo-Lopez, J. M., Bösenberg, U., Saldan, I., Pistidda, C., Requejo, F. G., Jensen, T. R., Cerenius, Y., Sørby, M., Avila, J., Bellosta von Colbe, J., Taube, K., Klassen, T. & Dornheim, M. (2012). 3CaH₂ + 4MgB₂ + CaF₂ Reactive Hydride Composite as a Potential Hydrogen Storage Material: Hydrogenation and Dehydrogenation Pathway. The Journal of Physical Chemistry Part C, 116(12), 7207-7212. https://doi.org/10.1021/jp211620h

Jensen, U. B., Lörcher, S., Vagin, M. Y., Chevallier, J., Shipovskov, S., Koroleva, O., Besenbacher, F. & Ferapontova, E. (2012). A 1. 76 V hybrid Zn-O2 biofuel cell with a fungal laccase-carbon cloth biocathode. Electrochimica Acta, 667, 218-226. https://doi.org/10.1016/j.electacta.2011.12.026

Bjerg, L., Madsen, G. K. H. & Iversen, B. B. (2012). Ab initio Calculations of Intrinsic Point Defects in ZnSb. Chemistry of Materials, 24(11), 2111–2116. https://doi.org/10.1021/cm300642t

Larsen, E. K. U., Nielsen, T., Wittenborn, T., Rydtoft, L. M., Lokanathan, A. R., Hansen, L., Østergaard, L., Kingshott, P., Howard, K. A., Besenbacher, F., Nielsen, N. C. & Kjems, J. (2012). Accumulation of magnetic iron oxide nanoparticles coated with variably sized polyethylene glycol in murine tumors. Nanoscale, 4(7), 2352-2361 . https://doi.org/10.1039/C2NR11554A

Loening, N. M., Bjerring, M., Nielsen, N. C. & Oschkinat, H. (2012). A comparison of NCO and NCA transfer methods for biological solid-state NMR spectroscopy. Journal of Magnetic Resonance, 214, 81-90. https://doi.org/10.1016/j.jmr.2011.10.012

Jensen, U. B., Vagin, M. Y., Koroleva, O., Sutherland, D. S., Besenbacher, F. & Ferapontova, E. (2012). Activation of laccase bioelectrocatalysis of O2 reduction to H2O by carbon nanoparticles. Journal of Electroanalytical Chemistry, 667, 11-18. https://doi.org/10.1016/j.jelechem.2011.12.012

Svaneborg, C. & Pedersen, J. S. (2012). A formalism for scattering of complex composite structures. I. Applications to branched structures of asymmetric sub-units. Journal of Chemical Physics, 136(10). https://doi.org/10.1063/1.3682778

Svaneborg, C. & Pedersen, J. S. (2012). A formalism for scattering of complex composite structures. II. Distributed reference points. Journal of Chemical Physics, 136(15). https://doi.org/10.1063/1.3701737

Ruiz-Santaquiteria, C., Skibsted, J., Fernández-Jiménez, A. & Palomo, A. (2012). Alkaline solution/binder ratio as a determining factor in the alkaline activation of aluminosilicates. Cement and Concrete Research, 42(9), 1242-1251. https://doi.org/10.1016/j.cemconres.2012.05.019

Bomholdt Ravnsbæk, D., Ley, M. B., Lee, Y. S., Hagemann, H., D'Anna, V., Cho, Y. W., Filinchuk, Y. & Jensen, T. R. (2012). A mixed-cation mixed-anion borohydride NaY(BH4)2Cl2. International Journal of Hydrogen Energy, 37(10), 8428–8438. https://doi.org/10.1016/j.ijhydene.2012.02.130

Xin, Z., Gøgsig, T., Lindhardt, A. T. & Skrydstrup, T. (2012). An Efficient Method for the Preparation of Tertiary Esters by Palladium-Catalyzed Alkoxycarbonylation of Aryl Bromides. Organic Letters, 14(1), 284-287. https://doi.org/10.1021/ol203057w

Jørgensen, M. R. V., Skovsen, I., Clausen, H. F., Mi, J.-L., Christensen, M., Nishibori, E., Spackman, M. A. & Iversen, B. B. (2012). Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi₄ a Thermoelectric Rattler atom? Inorganic Chemistry, 51(3), 1916-1924. https://doi.org/10.1021/ic202231k

Zoccante, A., Seidler, P., Hansen, M. B. & Christiansen, O. (2012). Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory. Journal of Chemical Physics, 136(20), 204118. https://doi.org/10.1063/1.4721626

Jiang, H., Lykke, L., Pedersen, S. U., Xiao, W.-J. & Jørgensen, K. A. (2012). A practical electromediated ipso-hydroxylation of aryl and alkyl boronic acids under an air atmosphere. Chemical Communications, 48, 7203-7205. https://doi.org/10.1039/C2CC32711B

Laustsen, C., Østergaard, J., Lauritzen, M. H., Nørregaard, R., Ringgaard, S., Søgaard, L. V.-C., Bowen, S., Nielsen, N. C., Flyvbjerg, A., Pedersen, M. & Ardenkjær-Larsen, J. H. (2012). Assessment of diabetic nephropathy with Hyperpolarized [1-13C]Pyruvate. In ISMRM

Coriani, S., Fransson, T., Christiansen, O. & Norman, P. (2012). Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. Journal of Chemical Theory and Computation, 8(5), 1616-1628. https://doi.org/10.1021/ct200919e

Albrecht, L. K., Dickmeiss, G., Cruz Acosta, F., Rodríguez-Escrich, C., Davis, R. L. & Jørgensen, K. A. (2012). Asymmetric Organocatalytic Formal [2 + 2]-Cycloadditions via Bifunctional H-Bond Directing Dienamine Catalysis. Journal of the American Chemical Society, 134(5), 2543-2546. https://doi.org/10.1021/ja211878x

Jensen, K. L., Poulsen, P. H., Donslund, B., Morana, F. & Jørgensen, K. A. (2012). Asymmetric Synthesis of gamma-Nitroesters by an Organocatalytic One-Pot Strategy. Organic Letters, 14, 1516-1519. https://doi.org/10.1021/ol3002514

Fraile Carrasco, A., Schietroma, D. M. S., Albrecht, A., Davis, R. L. & Jørgensen, K. A. (2012). Asymmetric Synthesis of Hexahydropyrrolo-isoquinolines by an Organocatalytic Three-Component Reaction. Chemistry: A European Journal, 18(10), 2773-2776. https://doi.org/10.1002/chem.201200108

Dunér, G., Iruthayaraj, J., Daasbjerg, K., Pedersen, S. U., Thormann, E. & Dedinaite, A. (2012). Attractive double-layer forces and charge regulation upon interaction between electrografted amine layers and silica. Journal of Colloid and Interface Science, 385(1), 225-234. https://doi.org/10.1016/j.jcis.2012.06.071

Hedegård, E. D., Jensen, F. & Kongsted, J. (2012). Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths. Journal of Chemical Theory and Computation, 8(11), 4425–4433. https://doi.org/10.1021/ct300359s

Schouwink, P., D'Anna, VI., Ley, M. B., Daku, L. M. L., Richter, B., Jensen, T. R., Hagemann, H. & Cerný, R. (2012). Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity. The Journal of Physical Chemistry Part C, 166(20), 10829-10840. https://doi.org/10.1021/jp212318s

Hinton, T. M., Monaghan, P., Green, D., Kooijmans, S. A. A., Shi, S., Breheney, K., Tizard, M., Nicolazzo, J. A., Zelikin, A. N. & Wark, K. (2012). Biodistribution of polymer hydrogel capsules for the delivery of therapeutics. Acta Biomaterialia, 8(9), 3251-60. https://doi.org/10.1016/j.actbio.2012.05.028

Mi, J. & Iversen, B. B. (2012). Biomolecule-assisted hydrothermal synthesis of Bi₂Te₃ nanostructures. AIP Conference Proceedings, 1449, 87-90. https://doi.org/10.1063/1.4731503

Cernetic, N., Acton, O., Weidner, T., Hutchins, D. O., Baio, J. E., Ma, H. & Jen, A. K. Y. (2012). Bottom-contact small-molecule n-type organic field effect transistors achieved via simultaneous modification of electrode and dielectric surfaces. Organic Electronics: physics, materials, applications, 13(12), 3226-3233. https://doi.org/10.1016/j.orgel.2012.09.018

Baio, J. E., Weidner, T. & Castner, D. G. (2012). Characterizing the Structure of Surface Immobilized Proteins: A Surface Analysis Approach. In Proteins at Interfaces III : State of the Art 2012 (Vol. 1120, pp. 761-779). ACS American Chemical Society. https://doi.org/10.1021/bk-2012-1120.ch035

Overgaard, J., Grin, Y., Takata, M. & Iversen, B. B. (2012). Charge Density in Materials and Energy Science. In C. Gatti & P. Macchi (Eds.), Modern Charge-Density Analysis (pp. 469-504). Springer. https://doi.org/10.1007/978-90-481-3836-4

Overgaard, J. & Iversen, B. B. (2012). Charge Density Methods in Hydrogen Bond Studies. Structure and Bonding, 1-22. https://doi.org/10.1007/430_2010_28

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Department of Chemistry