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 Department of Chemistry

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Pedersen, J. S. & Sommer, C. (2005). Temperature dependence of the virial coefficients and the chi parameter in semi-dilute solutions of PEG. Progress in Colloid and Polymer Science, 130, 1-9.
Coriani, S., Marchesan, D., Gauss, J., Hättig, C., Helgaker, T. & Jørgensen, P. (2005). The accuracy of ab initio molecular geometries for systems containing second-row atoms. Journal of Chemical Physics, 123, 184107-1-12.
Jensen, F. (2005). The effect of different density functional methods on basis set parameters. Chemical Physics Letters, 402(4-6), 510-513. https://doi.org/10.1016/j.cplett.2004.12.075
Siemeling, U., Rother, D., Bruhn, C., Fink, H., Weidner, T., Träger, F., Rothenberger, A., Fenske, D., Priebe, A., Maurer, J. & Winter, R. (2005). The Interaction of 1,1'-Diisocyanoferrocene with Gold: Formation of Monolayers and Supramolecular Polymerization of an Aurophilic Ferrocenophane. Journal of the American Chemical Society, 127(4), 1102-3. https://doi.org/10.1021/ja0436244
Birkedal, H., Broomell, C., Khan, R. K., Slack, N., Lichtenegger, H. C., Zok, F., Stucky, G. D. & Waite, J. H. (2005). The Jaws of Nereis: Microstructure and Mechanical Properties. Mater. Res. Soc. Symp. Proc., 874, 2-2.
Jensen, F. & Janfelt, C. (2005). The magnitude of pseudo-potential errors for bond distances and vibrational frequencies. Chemical Physics Letters, 412(1-3), 12-15. https://doi.org/10.1016/j.cplett.2005.06.081
Janfelt, C. & Jensen, F. (2005). The magnitude of pseudo-potential errors for density functional calculations. Chemical Physics Letters, 406(4-6), 501-503. https://doi.org/10.1016/j.cplett.2005.03.045
Viskolcz, B. & Jensen, S. K. (2005). Theoretical studies of carbon dioxide catalysis of peroxynitrite isomerizations. J. Mol. Struc. - Theochem., 731, 57-60.
Rajaraman, G., Christensen, K. E., Larsen, F. K., Timco, G. A. & Winpenny, R. E. P. (2005). Theoretical studies on di- and tetra-nuclear Ni pivalate complexes. Chemical Communications, 3053-3055.
Osted, A., Kongsted, J. & Christiansen, O. (2005). Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 1430-1440.
Pawlowski, F., Jørgensen, P. & Hättig, C. (2005). The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3. Chemical Physics Letters, 413, 272-279.
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.
Overgaard, J., Svendsen, H., Chevallier, M.-A. S. & Iversen, B. B. (2005). Triaquatetrakis(dimethylacetamide-kO)-neodymium(III) hexacyanoferrate(III) trihydrate. Acta Crystallographica Section E: Crystallographic Communications, 61(2), 268-270. https://doi.org/10.1107/S1600536805000577
Sørensen, M. B., Hazell, R. G., Bentien, A., Bond, A. D. & Jensen, T. R. (2005). Two new cobaltzinc orthophosphate monohydrates: hydrothermal synthesis, crystal structures and thermal investigation. J. Chem. Soc. Dalton, (3), 598-606.
Frederiksen, P. K., McIlroy, S. P., Nielsen, C. B., Nikolajsen, L. N., Skovsen, E., Jørgensen, M., Mikkelsen, K. V. & Ogilby, P. R. (2005). Two-Photon Photosensitized Production of Singlet Oxygen in Water. Journal of the American Chemical Society, 127(1), 255-269.
McIlroy, S. P., Clo, E., Nikolajsen, L., Frederiksen, P. K., Nielsen, C. B., Mikkelsen, K. V., Gothelf, K. V. & Ogilby, P. R. (2005). Two-Photon Photosensitized Production of Singlet Oxygen: Sensitizers with Phenylene-Ethynylene-Based Chromophores. J. Org. Chem., 70, 1134-1146.
Lund, H., Svith, H., Pedersen, S. U. & Daasbjerg, K. (2005). Versatile electrochemically based preparation of unusual Grignard reagents containing electrophilic substituents. Electrochimica Acta, 51(4), 655-664.
Howard, D. L., Jørgensen, P. & Kjaergaard, H. G. (2005). Weak Intramolecular Interactions in Ethylene Glycol Identified by Vapor Phase OH-Stretching Overtone Spectroscopy. Journal of the American Chemical Society, 127, 17096-17103.
Asman, W. A. H., Jørgensen, A., Bossi, R., Vejrup, K. V., Mogensen, B. B. & Glasius, M. (2005). Wet deposition of pesticides and nitrophenols at two sites in Denmark: measurements and contributions from regional sources. Chemosphere, 59(7), 1023-1031. https://doi.org/10.1016/j.chemosphere.2004.11.048
Coriani, C., Helgaker, T., Jørgensen, P. & Klopper, W. (2004). A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. Journal of Chemical Physics, 121(14), 6591-6598.
Bruun, J., Helgaker, T. & Jensen, F. (2004). A comparison of polarization and bond functions for density functional calculations. Molecular Physics, 102(23-24), 2559-2562. https://doi.org/10.1080/0026897042000275026
Kongsted, J., Hansen, A. E., Pedersen, T. B., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2004). A coupled cluster study of the oriented circular dichroism of the n -pi* electronic transition in cyclopropanone and natural optical active related structures. Chemical Physics Letters, 391, 259-266.
Palmqvist, A. E. C., Iversen, B. B., Zanghellini, E., Behm, M. & Stucky, G. D. (2004). A Crystalline Microporous Narrow-Bandgap Semiconductor. Angewandte Chemie International Edition, 43, 699-704.
Shapiro, S., Bader, A. & Jensen, S. K. (2004). Activation energies for the reorientation of the hydroxy group in symmetric dihalogenated phenols. J. Mol. Struc. - Theochem., 711, 1-5.
Pedersen, J. S. (2004). A flux- and background-optimized version of the NanoSTAR small-angle X-ray scattering camera for solution scattering. J. Appl. Crystallogr., 37, 369-380.
Berkels, R., Taubert, D., Bartels, H., Breitenbach, T., Klaus, W. & Roesen, R. (2004). Amlodipine increases endothelial nitric oxide by dual mechanisms. Pharmacology, 70(1), 39-45. https://doi.org/10.1159/000074241
Larsen, A. G., Johannsen, K. & Gothelf, K. V. (2004). An Electrochemical Quartz Crystal Microbalance Study of the Etching of Gold Surfaces in the Presence of Tetramethylthiourea. J. Coll. Int. Sci., 279, 158-166.
Blakskjær, P., Gavrila, A., Andersen, L. & Skrydstrup, T. (2004). An improved protocol for the SmI2-promoted C-alkylation of peptides: degradation and functionalization of serine residues in linear and cyclic peptides. Tetrahedron Letters, 45, 9091-9094.
Bertram, H. C., Kristensen, N. B., Malmendal, A., Nielsen, N. C., Jensen, S. K. & Harnon, D. L. (2004). An NMR-based metabolomic approach to assess metabolism in splanchnic tissues of steers. J. Anim. Feed Sci., 13, 295-298.
Pace, A., Clennan, E. & Jensen, F. (2004). A Novel Zeolite Induced Population of a Planar Vilogen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays. J. Phys. Chem., 108, 4673-4678.
Sommer, C., Pedersen, J. S. & Stein, P. C. (2004). Apparent specific volume measurements of poly(ethylene oxide), poly(butylene oxide), poly(propylene oxide), and octadecyl chains in the micellar state as a function of temperature. J. Phys. Chem. B., 108(20), 6242-6249.
Helgaker, T., Ruden, T. A., Jørgensen, P., Olsen, J. & Klopper, W. (2004). A priori calculation of molecular properties to chemical accuracy. J. Phys. Org. Chem., 17, 913-933.
Stieger, M., Pedersen, J. S., Lindner, P. & Richtering, W. (2004). Are thermoresponsive microgels model systems for concentrated colloidal suspensions? A rheology and small-angle neutron scattering study. Langmuir, 20(17), 7283-7292.
Christiansen, O. (2004). A second quantization formulation of multimode dynamics. Journal of Chemical Physics, 120, 2140-2148.
Giavani, T., Bildsøe, H., Skibsted, J. & Jakobsen, H. J. (2004). A solid-state 14N magic-angle spinning NMR study of some amino acids. Journal of Magnetic Resonance, 166, 262-272.
Saaby, S., Bella, M. & Jørgensen, K. A. (2004). Asymmetric Construction of Quaternary Stereocenters by Direct Organocatalytic Amination of alpha-Substituted alpha-Cyanoacetates and beta-Dicarbonyl Compounds. Journal of the American Chemical Society, 126, 8120-8121.
Marigo, M., Kumaragurubaran, N. & Jørgensen, K. A. (2004). Catalytic Asymmetric Bromination and Chlorination of Beta-Ketoesters. Chemistry: A European Journal, 10.
Bilde, M. & Svenningsson, I. B. (2004). CCn activation of slightly soluble organics: the importance of small amounts of inorganic salt and particle phase. Tellus, (56B), 128-134.
Jensen, H., Joensen, K. D., Jørgensen, J.-E., Pedersen, J. S. & Sogaard, E. G. (2004). Characterization of nanosized partly crystalline photocatalysts. J. Nanopart. Res., 6, 519-526. https://link.springer.com/article/10.1007/s11051-004-1714-3
Andersen, M. D., Jakobsen, H. J. & Skibsted, J. (2004). Characterization of white Portland cement hydration and the C-S-H structure in the presence of sodium aluminate by 27Al and 29Si MAS NMR spectroscopy. Cement and Concrete Research, 34, 857-868.
Filinchuk, Y. E., Birkedal, H., Cerny, R., Hostettler, M., Yanson, T. I., Bodak, O. I. & Yvon, K. (2004). Chemical heterogeneity of a Crystal Built of Nanoscale Coherently Twinned Yb2-x(Fe,Ga)17+2x Polytypes. Chemistry: A European Journal, 10, 2972-2976.
Vorkamp, K., Riget, F., Glasius, M., Pécseli, M., Lebeuf, M. & Muir, D. (2004). Chlorobenzenes, chlorinated pesticides, coplanar chlorobiphenyls and other organochlorine compounds in Greenland biota. Science of the Total Environment, 331(1-3), 157-175. https://doi.org/10.1016/j.scitotenv.2004.03.027
Bertram, H. C., Jakobsen, H. J. & Andersen, H. J. (2004). Combined High-Field 13C CP MAS NMR and Low-Field NMR Relaxation Measurements on Post Mortem Porcine Muscles. Journal of Agricultural and Food Chemistry, 52, 3159-3164.
Petersen, C., Peronne, E., Thøgersen, J., Stapelfeldt, H. & Machholm, M. (2004). Control and imaging of interfering wave packets in dissociating I2 molecules. Physical Review A, 70, 033404-1 - 033404-9.
Ruden, T. A., Helgaker, T., Jørgensen, P. & Olsen, J. (2004). Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO. Journal of Chemical Physics, 121(12), 5874-5884.
Bachmann, S., Fielenbach, D. & Jørgensen, K. A. (2004). Cu(I)-carbenoid- and Ag(I)-Lewis acid-catalyzed asymmetric intermolecular insertion of alpha-diazo compounds into N-H bonds. Organic & Biomolecular Chemistry, 2, 3044-3049.
Gathergood, N., Juhl, K., Poulsen, T. B., Thordrup, K. & Jørgensen, K. A. (2004). Direct catalytic asymmetric aldol reactions of pyruvates: scope and mechanism. Organic & Biomolecular Chemistry, 2, 1077-1085.
Christenson, A., Dimcheva, N., Ferapontova, E. E., Gorton, L., Ruzgas, T., Stoica, L., Shleev, S., Yaropolov, A. I., Haltrich, D., Thorneley, R. N. F. & Aust, S. D. (2004). Direct electron transfer between ligninolytic redox enzymes and electrodes. Electroanalysis, 16(13-14), 1074-1092. https://doi.org/10.1002/elan.200403004
Zebger, I., Snyder, J. W., Andersen, L. K., Poulsen, L., Gao, Z., Lambert, J. D. C., Kristiansen, U. & Ogilby, P. R. (2004). Direct optical detection of singlet oxygen from a single cell. Photochemistry and Photobiology, 79, 319-322.
Halland, N., Braunton, A., Bachmann, S., Marigo, M. & Jørgensen, K. A. (2004). Direct Organocatalytic Asymmetric alpha-Chlorination of Aldehydes. Journal of the American Chemical Society, 126, 4790-4791.

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Department of Chemistry