Department of Chemistry

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 Department of Chemistry Research Publications

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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Britz, D., Østerby, O. & Strutwolf, J. (2012). Minimum grid digital simulation of chronoamperometry at a disk electrode. Electrochimica Acta, 78, 365-376.
Kraft, J. F., Vestergaard, M., Schiøtt, B. & Thøgersen, L. (2012). Modeling the Self-assembly and Stability of DHPC Micelles using Atomic Resolution and Coarse Grained MD Simulations. Journal of Chemical Theory and Computation, 8(5), 1556–1569. https://doi.org/10.1021/ct200921u
Brandt Hedegaard, G., Christensen, J. H., Geels, C., Gross, A., Hansen, K. M., May, W., Zare, A. & Brandt, J. (2012). Modelling the Impacts of Climate Change on Tropospheric Ozone over three Centuries. Atmospheric and Climate Science, 2(4), 546-561. https://doi.org/10.4236/acs.2012.24050
Andreasen, M., Nielsen, S. B., Mittag, T., Bjerring, M., Nielsen, J. T., Zhang, S., Nielsen, E. H., Jeppesen, M., Christiansen, G., Besenbacher, F., Dong, M., Nielsen, N. C., Skrydstrup, T. & Otzen, D. E. (2012). Modulation of fibrillation of hIAPP core fragments by chemical modification of the peptide backbone. Biochimica et Biophysica Acta - Proteins and Proteomics, 1824(2), 274-85. https://doi.org/10.1016/j.bbapap.2011.10.014
Maurer, J., Dimitrovski, D., Christensen, L., Madsen, L. B. & Stapelfeldt, H. (2012). Molecular-Frame 3D Photoelectron Momentum Distributions by Tomographic Reconstruction. Physical Review Letters, 109(12), 123001. https://doi.org/10.1103/PhysRevLett.109.123001
Kristensen, K., Jørgensen, P., Jansik, B., Kjærgaard, T. & Reine, S. (2012). Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. Journal of Chemical Physics, 137(114102). https://doi.org/10.1063/1.4752432
Kristensen, M. V., Ahrendt, P., Lindballe, T. B., Nielsen, O. H. A., Kylling, A. P., Karstoft, H., Imparato, A., Rigau, L. H., Stadler, B., Stapelfeldt, H. & Keiding, S. R. (2012). Motion analysis of optically trapped particles and cells using 2D Fourier analysis. Optics Express, 20(3), 1953-1962. https://doi.org/10.1364/OE.20.001953
Kristensen, K., Høyvik, I.-M., Jansik, B., Jørgensen, P., Kjærgaard, T., Reine, S. & Jakowski, J. (2012). MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry Chemical Physics, 14(45), 15706-15714. https://doi.org/10.1039/c2cp41958k
Mulder, F. A. A. & Scheek, R. M. (2012). Multidimensional NMR spectroscopy. In G. C. K. Roberts (Ed.), Encyclopedia of Biophysics Springer.
Ke, Y., Voigt, N. V., Shih, W. M. & Gothelf, K. V. (2012). Multilayer DNA Origami Packed on Hexagonal and Hybrid Lattices. Journal of the American Chemical Society, 134(3), 1770-1774. https://doi.org/10.1021/ja209719k
Nielsen, T. K., Javadian, P., Polanski, M., Besenbacher, F., Bystrzycki, J. & Jensen, T. R. (2012). Nanoconfined NaAlH4: Determination of distinct prolific effects from Pore Size, Crystallite Size, and Surface Interactions. Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 116(39), 21046-21051. https://doi.org/10.1021/jp3049982
Christensen, M. (2012). Neutron Scattering Investigations of Thermoelectric Materials. In D. M. Rowe (Ed.), Materials, Preparation, and Characterization in Thermoelectrics CRC Press. https://doi.org/10.1201/b11891-26
Baranowska-Ła, A., Fernández, B., Rizzo, A. & Jansik, B. (2012). New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces. Molecular Physics, 110(19-20), 2503-2512. https://doi.org/10.1080/00268976.2012.702933
Arnbjerg, L. & Jensen, T. R. (2012). New compounds in the potassium-aluminium-hydrogen system observed during release and uptake of hydrogen. International Journal of Hydrogen Energy, 37(1), 345-356. https://doi.org/10.1016/j.ijhydene.2011.09.108
Ley, M. B., Boulineau, S., Janot, R., Filinchuk, Y. & Jensen, T. R. (2012). New Li Ion Conductors and Solid State Hydrogen Storage Materials: LiM(BH4)3Cl, M = La, Gd. The Journal of Physical Chemistry Part C, 116(40), 21267-21276. https://doi.org/10.1021/jp307762g
Gibaud, T., Mahmoudi, N., Oberdisse, J., Lindner, P., Pedersen, J. S., Oliveira, C. L. P., Stradner, A. & Schurtenberger, P. (2012). New routes to food gels and glasses. Faraday Discussions, 158(1), 267-284. https://doi.org/10.1039/c2fd20048a
Otzen, D. (2012). N for AsN - O for StrOcture? A strand-loop-strand motif for prokaryotic O-glycosylation. Molecular Oral Microbiology. https://doi.org/10.1111/j.1365-2958.2012.07972.x
Eagles, M., Sun, B., Richter, B., Jensen, T. R., Filinchuk, Y. & Conradi, M. S. (2012). NMR Investigation of Nanoporous γ-Mg(BH4)2 and Its Thermally Induced Phase Changes. The Journal of Physical Chemistry Part C, 116(24), 13033-13037. https://doi.org/10.1021/jp303076t
Soloninin, A. V., Babanova, O. A., Skripov, A. V., Hagemann, H., Richter, B., Jensen, T. R. & Filinchuk, Y. (2012). NMR Study of Reorientational Motion in Alkaline-Earth Borohydrides: β and γ Phases of Mg(BH4)2 and α and β Phases of Ca(BH4)2. Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 116(7), 4913-4920. https://doi.org/10.1021/jp210509g
Saleh, G., Gatti, C. & Lo Presti, L. (2012). Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities. Computational and Theoretical Chemistry, 998, 148-163. https://doi.org/10.1016/j.comptc.2012.07.014
Rotaru, A.-E., Jiang, W., Finster, K., Skrydstrup, T. & Meyer, R. L. (2012). Non-enzymatic palladium recovery on microbial and synthetic surfaces. Biotechnology and Bioengineering (Print), 109(8), 1889-1897. https://doi.org/10.1002/bit.24500
Skripov, A., Soloninin, A., Rude, L. H., Jensen, T. R. & Filinchuk, Y. (2012). Nuclear Magnetic Resonance Studies of Reorientational Motion and Li Diffusion in LiBH4–LiI Solid Solutions. Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 116(50), 26177–26184. https://doi.org/10.1021/jp3080892
Nøjgaard, J. K., Nguyen, Q., Glasius, M. & Sørensen, L. L. (2012). Nucleation and Aitken mode atmospheric particles in relation to O3 and NOX at semirural background in Denmark. Atmospheric Environment, 49, 275-283. http://dx.doi.org/10.1016/j.atmosenv.2011.11.040
Nøjgaard, J. K., Nguyen, Q. T., Glasius, M. & Sørensen, L. L. (2012). Nucleation and Aitken mode atmospheric particles in relation to O3 and NOX at semirural background in Denmark. Atmospheric Environment, 49, 275-283. https://doi.org/10.1016/j.atmosenv.2011.11.040
Raja, R. & Poulsen, T. (2012). Om unge forskeres karriereveje. Universitetsavisen, 1. http://universitetsavisen.dk/debat/om-unge-forskeres-karriereveje
Jørgensen, M. R. V., Svendsen, H., Schmøkel, M. S., Overgaard, J. & Iversen, B. B. (2012). On the significance of Bragg reflections. Acta Crystallographica Section A: Foundations of Crystallography, 68(2), 301-303. https://doi.org/10.1107/S0108767312003066
Ransborg, L. K., Albrecht, L. K., Weise, C. F., Bak, J. R. & Jørgensen, K. A. (2012). Optically Active Thiophenes via an Organocatalytic One-Pot Methodology. Organic Letters, 14(3), 724-727. https://doi.org/10.1021/ol203237r
Laustsen, C., Bowen, S., Vinding, M. S., Nielsen, N. C. & Ardenkjær-Larsen, J. H. (2012). Optimal Control Singlet State Storage of hyperpolarized compounds. In Optimal Control Singlet State Storage of hyperpolarized compounds
Høyvik, I.-M., Jansik, B. & Jørgensen, P. (2012). Orbital localization using fourth central moment minimization. Journal of Chemical Physics, 137(22). https://doi.org/10.1063/1.4769866
Linderberg, J. (2012). Orbital Models and Electronic Structure Theory. Structure and Bonding, 143, 39-52.
Allred, J. M., Jia, S., Bremholm, M., Chan, B. C. & Cava, R. J. (2012). Ordered CoSn-type ternary phases in Co3Sn3-xGex. Journal of Alloys and Compounds, 539, 137-143. https://doi.org/10.1016/j.jallcom.2012.04.045
Coote, S. C., Flowers II, R. A., Skrydstrup, T. & Procter, D. J. (2012). Organic Synthesis Using Samarium Diiodide. In C. Chatgilialoglu & A. Studer (Eds.), Encyclopedia of Radicals in Chemistry, Biology and Materials: Basic Concepts and Methodologies (pp. 849-900). John Wiley & Sons Ltd. https://doi.org/10.1002/9781119953678.rad025
Jiang, H., Rodríguez-Escrich, C., Johansen, T. K., Davis, R. & Jørgensen, K. A. (2012). Organocatalytic Activation of Polycyclic Aromatic Compounds for Asymmetric Diels-Alder Reactions. Angewandte Chemie International Edition, 51(41), 10271–10274. https://doi.org/10.1002/anie.201205836
Albrecht, L. K., Ransborg, L. K. & Jørgensen, K. A. (2012). Organocatalytic synthesis of optically active heteroaromatic compounds. Catalysis Science & Technology, 2(6), 1089-1098. https://doi.org/10.1039/c2cy20101a
Albrecht, A., Morana, F., Fraile Carrasco, A. & Jørgensen, K. A. (2012). Organophosphorus Reagents in Organocatalysis: Synthesis of Optically Active α-Methylene-δ-lactones and δ-Lactams. Chemistry - A European Journal, 18(33), 10348–10354. https://doi.org/10.1002/chem.201201325
Kristensen, K., Hansen, A. M. K. & Glasius, M. (2012). Organosulfater af isopren og monoterpener. Dansk Kemi, 93(8), 16-19.
Zhang, H., Worton, D. R., Lewandowski, M., Ortega, J., Rubitschun, C. L., Park, J.-H., Kristensen, K., Campuzano-Jost, P., Day, D. A., Jimenez, J. L., Jaoui, M., Offenberg, J. H., Kleindienst, T. E., Gilman, J., Kuster, W. C., de Gouw, J., Park, C., Schade, G. W., Frossard, A. A. ... Surratt, J. D. (2012). Organosulfates as tracers for secondary organic aerosol (SOA) formation from 2-methyl-3-buten-2-ol (MBO) in the atmosphere. Environmental Science & Technology, 46(17), 9437-46. https://doi.org/10.1021/es301648z
Hansen, J. L., Holmegaard, L., Nielsen, J. H., Stapelfeldt, H., Dimitrovski, D. & Madsen, L. B. (2012). Orientation-dependent ionization yields from strong-field ionization of fixed-in-space linear and asymmetric top molecules. Journal of Physics B: Atomic, Molecular and Optical Physics, 45, 015101. https://doi.org/10.1088/0953-4075/45/1/015101
Schlafer, S., Raarup, M. K., Wejse, P. L., Nyvad, B., Stadler, B. M., Sutherland, D. S., Birkedal, H. & Meyer, R. L. (2012). Osteopontin Reduces Biofilm Formation in a Multi-Species Model of Dental Biofilm. PLoS One, 7(8), e41534. https://doi.org/10.1371/journal.pone.0041534
Gøgsig, T., Nielsen, D. U., Lindhardt, A. T. & Skrydstrup, T. (2012). Palladium Catalyzed Carbonylative Heck Reaction Affording Monoprotected 1,3-Ketoaldehydes. Organic Letters, 14(10), 2536-2539. https://doi.org/10.1021/ol300837d
Gøgsig, T., Taaning, R. H., Lindhardt, A. T. & Skrydstrup, T. (2012). Palladium-Catalyzed Carbonylative α-Arylation for Accessing 1,3-Diketones. Angewandte Chemie International Edition, 51(3), 798-801. https://doi.org/10.1002/anie.201107494
Nielsen, D. U., Neumann, K. T., Taaning, R. H., Lindhardt, A. T., Modvig, A. & Skrydstrup, T. (2012). Palladium-Catalyzed Double Carbonylation Using Near Stoichiometric Carbon Monoxide: Expedient Access to Substituted 13C2-Labeled Phenethylamines. Journal of Organic Chemistry, 77. https://doi.org/10.1021/jo3009337
Bjerglund, K. M., Lindhardt, A. T. & Skrydstrup, T. (2012). Palladium-Catalyzed N-Acylation of Monosubstituted Ureas Using Near-Stoichiometric Carbon Monoxide. Journal of Organic Chemistry, 77(8), 3793-3799. https://doi.org/10.1021/jo3000767
List, N. H., Olsen, J. M. H., Rocha-Rinza, T., Christiansen, O. & Kongsted, J. (2012). Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models. International Journal of Quantum Chemistry, 112(3), 789-800. https://doi.org/10.1002/qua.23059
Schwabe, T., Sneskov, K., Olsen, J. M. H., Kongsted, J., Christiansen, O. & Hättig, C. (2012). PERI-CC2: a polarizable embedded RI-CC2 method. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct3003749
Song, S., Cheong, L.-Z., Guo, Z., Kristensen, K., Glasius, M., Jensen, H. M., Bertelsen , K., Tan, T. & Xu, X. (2012). Phospholipase D (PLD) catalyzed synthesis of phosphatidyl-glucose in biphasic reaction system. Food Chemistry, 135(2), 373–379. https://doi.org/10.1016/j.foodchem.2012.05.020
Jensen, F. (2012). Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr. Journal of Chemical Physics, 136(11). https://doi.org/10.1063/1.3690460
Andreasen, M., Nielsen, S. B., Runager, K., Christiansen, G., Nielsen, N. C., Enghild, J. J. & Otzen, D. (2012). Polymorphic Fibrillation of the Destabilized Fourth Fasciclin-1 Domain Mutant A546T of the Transforming Growth Factor-β-induced Protein (TGFBIp) Occurs through Multiple Pathways with Different Oligomeric Intermediates. Journal of Biological Chemistry, 287(41), 34730-34742. https://doi.org/10.1074/jbc.M112.379552
Cerny, R., Bomholdt Ravnsbæk, D., Schouwink, P., Filinchuk, Y., Penin, N., Teyssier, J., Smrcok, L. & Jensen, T. R. (2012). Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]- and Tetrahedral [Zn(BH4)xCl4-x]2- Anions. The Journal of Physical Chemistry Part C, 116, 1563–1571. https://doi.org/10.1021/jp209848r
Pedersen, L. R. L., Nielsen, S. B., Hansted, J. G., Petersen, T. E., Otzen, D. E. & Sørensen, E. S. (2012). PP3 forms stable tetrameric structures through hydrophobic interactions via the C-terminal amphipathic helix and undergoes reversible thermal dissociation and denaturation. FEBS journal, 279(2), 336-47. https://doi.org/10.1111/j.1742-4658.2011.08428.x

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Department of Chemistry