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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 the Department of Chemistry

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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

Christensen, A. N., Mosegaard, L., DiMasi, E., Cerenius, Y., Hauback, B. C. & Jensen, T. R. (2011). Thermally induced phase transitions of barium oxalates. Solid State Sciences. https://doi.org/10.1016/j.solidstatesciences.2011.04.013

Yin, H., Pedersen, B. L. & Iversen, B. B. (2011). Thermal Stability of High Performance Thermoelectric β-Zn₄Sb₃ in Argon. European Journal of Inorganic Chemistry, 17, 2733-2737. https://doi.org/10.1002/ejic.201100130

Nielsen, T. B., Hvidt, S., Keiding, S. R., Petersen, C., Westh, P. & Keiding, J. K. (2011). Thermodynamic investigations of methyl tert-butyl ether and water mixtures. Physical Chemistry Chemical Physics, 13(3), 1182-1188. https://doi.org/10.1039/c0cp00494d

Diakhate, M. S., Hermann, R. P., Möchel, A., Sergueev, I., Søndergaard, M., Christensen, M. & Verstraete, M. J. (2011). Thermodynamic, thermoelectric, and magnetic properties of FeSb₂: A combined first-principles and experimental study. Physical Review B, 84(12), 125210. https://doi.org/10.1103/PhysRevB.84.125210

Søndergaard, M., Christensen, M., Johnsen, S., Stiewe, C., Dasgupta, T., Mueller, E. & Iversen, B. B. (2011). Thermoelectric and microstructural properties of Pb_0.9−xSn_0.1Ge_xTe compounds prepared by spinodal decomposition. Journal of Solid State Chemistry, 184, 1172-1175. https://doi.org/10.1016/j.jssc.2011.02.028

Ma, Y., Ahlberg, E., Sun, Y., Iversen, B. B. & Palmquist, A. E. C. (2011). Thermoelectric Properties of Thin Films of Bismuth Telluride Electrochemically Deposited on Stainless Steel Substrates. Electrochimica Acta, 56(11), 4216-4223. https://doi.org/10.1016/j.electacta.2011.01.093

Carlos, L., Pedersen, B. W., Ogilby, P. R. & Martire, D. O. (2011). The role of humic acid aggregation on the kinetics of photosensitized singlet oxygen production and decay. Photochemical & Photobiological Sciences, 10, 1080-1086.

Debnath, D. K., Basaiawmoit, R. V., Nielsen, K. L. & Otzen, D. E. (2011). The role of membrane properties in Mistic folding and dimerisation. Protein Engineering, Design and Selection, 24(1-2), 89-97. https://doi.org/10.1093/protein/gzq095

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

Kumar, J., Bousquet, A. & Stenzel, M. H. (2011). Thiol-alkyne chemistry for the preparation of micelles with glycopolymer corona: Dendritic surfaces versus linear glycopolymer in their ability to bind to lectins. Macromolecular Rapid Communications, 32(20), 1620-1626. https://doi.org/10.1002/marc.201100331

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

Benedict, J. B., Makal, A., Sokolow, J. D., Trzop, E., Scheins, S., Henning, R., Graber, T. & Coppens, P. (2011). Time-resolved Laue diffraction of excited species at atomic resolution: 100 ps single-pulse diffraction of the excited state of the organometallic complex Rh(2)(mu-PNP)(2)(PNP)(2)center dot BPh(4). Chemical Communications, 47(6), 1704-1706. https://doi.org/10.1039/c0cc04997b

Hansen, J. L., Stapelfeldt, H., Dimitrovski, D., Abu-Samha, M., Martiny, C. P. J. & Madsen, L. B. (2011). Time-Resolved Photoelectron Angular Distributions from Strong-Field Ionization of Rotating Naphthalene Molecules. Physical Review Letters, 106(7), 073001. https://doi.org/10.1103/PhysRevLett.106.073001

Johnsen, S., Peter, S. C., Nguyen, S. L., Song, J.-H., Jin, H., Freeman, A. J. & Kanatzidis, M. G. (2011). Tl₂Hg₃Q₄ (Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors. Chemistry of Materials, 23(19), 4375-4383. https://doi.org/10.1021/cm2019857

Madsen, S. R., Lock, N., Overgaard, J. & Iversen, B. B. (2011). trans-Dibromidobis(1-ethyl-3-methylimidazol-2-ylidene)palladium(II). Acta Crystallographica Section E: Structure Reports Online, E67, m1205. https://doi.org/10.1107/S1600536811030480

Jia, Z.-J., Jiang, H., Li, J.-L., Gschwend, B., Li, Q.-Z., Grouleff, J., Chen, Y.-C. & Jørgensen, K. A. (2011). Trienamines in Asymmetric Organocatalysis: Diels-Alder and Tandem Reactions. Journal of the American Chemical Society, 133, 5053-5361. https://doi.org/10.1021/ja1112194

Chong, S.-F., Zelikin, A. N., Lee, J. H. & Caruso, F. (2011). Tuning the Permeability of Polymer Hydrogel Capsules: An Investigation of Cross-Linking Density, Membrane Thickness, and Cross-Linkers. Langmuir, 27, 1724-1730.

Sørensen, L. K., Olsen, J. & Fleig, T. (2011). Two- and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH. Journal of Chemical Physics, 134(21), 214102-1 - 214102-16.

Koldsø, H., Noer, P., Grouleff, J., Autzen, H. E., Sinning, S. & Schiøtt, B. (2011). Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na(+) ion release. PLoS Computational Biology, 7(10), e1002246. https://doi.org/10.1371/journal.pcbi.1002246

Koldsø, H., Noer, P. R., Grouleff, J., Autzen, H. E., Sinning, S. & Schiøtt, B. (2011). Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na⁺ ion release. PLoS Computational Biology, 7(10), e1002246. https://doi.org/10.1371/journal.pcbi.1002246

Sun, P., Søndergaard, M., Sun, Y., Johnsen, S., Iversen, B. B. & Steglich, F. (2011). Unchanged thermopower enhancement at the semiconductor-metal transition in correlated FeSb2-xTex. Applied Physics Letters, 98(7), 072105-1 - 072105-3. https://doi.org/10.1063/1.3556645

Rinza, T. R., Sneskov, K., Christiansen, O., Ryde, U. & Kongsted, J. (2011). Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. Physical Chemistry Chemical Physics, 13, 1585-1589. https://doi.org/10.1039/C0CP01075H

Ceccato, M., Bousquet, A., Hinge, M., Pedersen, S. U. & Daasbjerg, K. (2011). Using a Mediating Effect in the Electroreduction of Aryldiazonium Salts To Prepare Conducting Organic Films of High Thickness. Chemistry of Materials, 23, 1551-1557.

Coriani, S., Thorvaldsen, A. J., Kristensen, K. & Jørgensen, P. (2011). Variational Response-function Formulation of Vibrational Circular Dichroism. Physical Chemistry Chemical Physics, 13, 4224-4229. https://doi.org/10.1039/C0CP02230F

Hansen, M. B. & Christiansen, O. (2011). Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. Journal of Chemical Physics, 135(15), 154107. http://link.aip.org/link/?JCP/135/154107

Seidler, P., Sparta, M. & Christiansen, O. (2011). Vibrational coupled cluster response theory: A general implementation. Journal of Chemical Physics, 134, 054119–15.

Nielsen, J. B., Thøgersen, J., Jensen, S. K. & Keiding, S. R. (2011). Vibrational dynamics of deoxyguanosine 5[prime or minute]-monophosphate following UV excitation. Physical Chemistry Chemical Physics, 13(30), 13821-13826. https://doi.org/10.1039/C1CP20918C

Toffoli, D., Sparta, M. & Christiansen, O. (2011). Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H₂O) complex. Chemical Physics Letters, 510(1-3), 36–41.

Miiller, W., Christensen, M., Khan, A., Sharma, N., Macquart, R. B., Avdeev, M., McIntyre, G. J., Piltz, R. O. & Ling, C. D. (2011). YCa₃(VO)₃(BO3)4: A Kagomé Compound Based on Vanadium(III) with a Highly Frustrated Ground State. Chemistry of Materials, 23(5), 1315-1322. https://doi.org/10.1021/cm1034003

Lindhardt, A. T., Gøgsig, T., Gauthier, D., Lupp, D., Bjerglund, K. M. & Skrydstrup, T. (2010). 2-Pyridyl Tosylate Derivatives—Building Blocks for Structural Diversity via Transition Metal Catalysis. Israel Journal of Chemistry, 50(5-6), 558-567. https://doi.org/10.1002/ijch.201000031

Kristensen, M. V. G., Lindballe, T. B., Kylling, A. P., Palima, D., Glückstad, J., Keiding, S. R. & Stapelfeldt, H. (2010). 3D characterization of the forces in optical traps based on counter-propagating beams shaped by a spatial light modulator. In SPIE Proceedings (Vol. 7762) https://doi.org/10.1117/12.866479

Kramer, S., Madsen, J. L. H., Rottländer, M. & Skrydstrup, T. (2010). Access to 2,5-diamidopyrroles and 2,5-diamidofurans by Au(I)-catalyzed double hydroamination or hydration of 1,3-diynes. Organic Letters, 12(12), 2758-2761. https://doi.org/10.1021/ol1008685

Teale, A. M., Coriani, S. & Helgaker, T. (2010). Accurate calculation and modeling of the adiabatic connection in density functional theory. Journal of Chemical Physics, 132, 164115 .

Palmer, D. S., Sergiievskyi, V. P., Jensen, F. & Fedorov, M. V. (2010). Accurate calculations of the Hydration Free Energies of Drug-like Molecules using the Reference Interaction Site Model. Journal of Chemical Physics, 133, 044104-1 - 044104-11.

Jiang, H., Paixao, M. W., Monge, D. & Jørgensen, K. A. (2010). Acyl Phosphonates: Good Hydrogen Bond-Acceptors and Ester/Amide Equivalents in Asymmetric Organocatalysis. Journal of the American Chemical Society, 132, 2775.

Bodvik, R., Dedinaite, A., Karlson, L., Bergström, M., Bäverbäck, P. M., Pedersen, J. S., Edwards, K., Karlsson, G., Varga, I. & Claesson, P. M. (2010). Aggregation and network formation of aqueous methylcellulose and hydroxypropylmethylcellulose solutions. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 354, 162-171. https://doi.org/10.1016/j.colsurfa.2009.09.040

Jespersen, K. G., Le, T., Grüner-Nielsen, L. E., Jakobsen, D., Pederesen, M. E. V., Smedemand, M. B., Keiding, S. R. & Palsdottir, B. (2010). A higher-order-mode fiber delivery for Ti:Sapphire femtosecond lasers. Optics Express, 18(8), 7798-7806.

Becker-Christensen, J., Toft, L. L., Aarup, D. F., Villadsen, S. R., Glasius, M., Iversen, S. B. & Iversen, B. B. (2010). A High Temperature, High Pressure Facility for Controlled Studies of Catalytic Activity under Hydrothermal Conditions. Energy & Fuels, 2737-2746. https://doi.org/10.1021/ef901584t

Hansen, M. B., Seidler, P., Gyorffy, W. & Christiansen, O. (2010). A Lanczos--chain Driven Approach for Calculating Damped Vibrational Configuration Interaction Response Functions. Journal of Chemical Physics, 133, 114102. https://doi.org/10.1063/1.3467889

Ferrighi, L., Madsen, G. K. H. & Hammer, B. (2010). Alkane dimers interaction: A semi-local MGGA functional study. Chemical Physics Letters, 492(1-3), 183–186. https://doi.org/10.1016/j.cplett.2010.04.034

Pedersen, M. Ø., Linnanto, J., Frigaard, N.-U., Nielsen, N. C. & Miller, M. (2010). A model of the protein-pigment baseplate complex in chlorosomes of photosynthetic green bacteria. Photosynthesis Research, 104(2-3), 233-243. https://doi.org/10.1007/s11120-009-9519-y

Otzen, D. E. (2010). Amyloid formation in surfactants and alcohols: membrane mimetics or structural switchers? Current protein & peptide science, 11(5), 355-71.

Pedersen, J. S., Andersen, C. B. & Otzen, D. (2010). Amyloid structure--one but not the same: the many levels of fibrillar polymorphism. FEBS journal, 277(22), 4591-4601. https://doi.org/10.1111/j.1742-4658.2010.07888.x

Giehm, L., Dal Degan, F., Fraser, P., Klysner, S. & Otzen, D. E. (2010). An Aß concatemer with altered aggregation propensities. BBA General Subjects, 1804(10), 2025-35. https://doi.org/10.1016/j.bbapap.2010.06.023

Jensen, F. (2010). An Atomic Counterpoise Method for Estimating Inter- and Intra-molecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation, 6, 100-108.

Coriani, S., Kjærgaard, T., Jørgensen, P., Ruud, K., Huh, J. & Berger, R. (2010). An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties. Journal of Chemical Theory and Computation, 6, 1028-1047.

Christensen, A. N., Jensen, T. R. & Nonat, A. (2010). A new calcium sulfate hemi-hydrate. Dalton Transactions , 39(8), 2044-2048. https://doi.org/10.1039/B913648G

Jensen, G. V., Bremholm, M., Lock, N., Deen, R., Jensen, T. R., Iversen, B. B., Niederberger, M., Pedersen, J. S. & Birkedal, H. (2010). Anisotropic Crystal Growth Kinetics of Anatase TiO₂ Nanoparticles Synthesized in a Nonaqueous Medium. Chemistry of Materials, 22, 6044-6055.

Jensen, K. L., Franke, P. T., Nielsen, L. T., Daasbjerg, K. & Jørgensen, K. A. (2010). Anodic Oxidation and Organocatalysis: Direct Regio- and Stereoselective Access to meta-Substituted Anilines by α-Arylation of Aldehydes. Angewandte Chemie International Edition, 49, 129.

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Department of Chemistry