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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Andersen, M. D., Jakobsen, H. J. & Skibsted, J. (2003). Incorporation of aluminum in the calcium silicate hydrate (C-S-H) of hydrated Portland cements: A high-field 27Al and 29Si MAS NMR investigation. Inorg. Chem., 42, 2280-2287. http://pubs.acs.org/cgi-bin/article.cgi/inocaj/2003/42/i07/pdf/ic020607b.pdf
Christensen, A. N., Jensen, T. R., Scarlett, N. V. Y. & Madsen, I. C. (2003). In-situ X-ray powder diffraction studies of hydrothermal and thermal decomposition reactions of basic bismuth(III) nitrates in the temperature range 20-650C. Dalton Transaction, 16, 3278-3282. http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/DT/2003/b303926a.PDF
Sloth, M., Jørgensen, S., Bilde, M. & Mikkelsen, K. V. (2003). Investigation of particle-molecule interaction by use of a dielectric continuum model. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, (107), 8623-8629.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Linear response functions for coupled cluster/molecular mechanics including polarization interactions. Journal of Chemical Physics, 118, 1620-1633.
Friis, J., Madsen, G. K. H., Larsen, F. K., Jiang, B., Marthinsen, K. & Holmestad, R. (2003). Magnesium: Comparison of density functional theory calculations with electron and X-ray diffraction experiments. Journal of Chemical Physics, 119(21), 11359-11366.
Britz, D. & Britz, T. J. (2003). Mathematical proof of the consistency of Feldberg's simple BDF start in electrochemical digital simulations. Journal of Electroanalytical Chemistry, 546, 123-125.
Bjerring, M., Vosegaard, T., Malmendal, A. & Nielsen, N. C. (2003). Methodological development of solid-state NMR for characterization of membrane proteins. Concepts Magn. Reson., 18A, 111-129.
Olsen, P. T. & Jensen, F. (2003). Modeling chemical reactions for conformationally mobile systems with force field methods. Journal of Chemical Physics, 118(8), 3523-3531. https://doi.org/10.1063/1.1539033
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method. J. Mol. Struc. - Theochem., 632, 207-225.
Christiansen, O. (2003). Møller-Plesset perturbation theory for vibrational wave functions. Journal of Chemical Physics, 119, 5773-5781.
Peronne, E., Poulsen, M. D., Bisgaard, C. Z., Stapelfeldt, H. & Seideman, T. (2003). Nonadiabatic alignment of asymmetric top molecules : Field free alignment of iodobenzene. Physical Review Letters, 91, 43003-43003.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Non-linear optical response properties of molecules in condensed phases using the combined coupled cluster/dielectric continuum or molecular mechanics methods. Journal of Chemical Physics, 119, 10519-10535.
Sakai, H., Larsen, J. J., Wendt-Larsen, I., Olesen, J., Corkum, P. B. & Stapelfeldt, H. (2003). Nonsequential double ionization of D2 molecules with intense 20 fs pulses. Physical Review A, 67.
Coriani, S., Halkier, A., Jonsson, D., Gauss, J., Rizzo, A. & Christiansen, O. (2003). On the electric field gradient induced birefringence and electric quadrupole moment of co, n2o, and ocs. Journal of Chemical Physics, 118, 7329-7339.
Halland, N., Hansen, T. & Jørgensen, K. A. (2003). Organocatalytic Asymmetric Michael Reaction of Cyclic 1,3-Dicarbonyl Compounds and alpha,beta-Unsaturated Ketones - A Highly Atom-Economic Catalytic One-Step Formation of Optically Active WarfarinAnticoagulant. Angewandte Chemie International Edition, 42, 4955-4957. http://www3.interscience.wiley.com/cgi-bin/fulltext/105560549/HTMLSTART
Jensen, S. K. (2003). Oxidative Stress and Free Radicals. J. Mol. Struc. - Theochem., 666, 387-392.
Poulsen, L., Zebger, I., Tofte, P., Klinger, M., Hassager, O. & Ogilby, P. R. (2003). Oxygen Diffusion in Bilayer Polymer Films. J. Phys. Chem. B., 107, 13885-13891.
Poulsen, L., Zebger, I., Klinger, M., Eldrup, M., Sommer-Larsen, P. & Ogilby, P. R. (2003). Oxygen Diffusion in Copolymers of Ethylene and Norbornene. Macromolecules, 36, 7189-7198.
Thomsen, C. L., Thøgersen, J., Madsen, D. & Keiding, S. R. (2003). Photolysis of Aqueous HOCl: Dissipation of fragment kinetic energy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107, 3606-3611.
Ivarsen, A., Thøgersen, J., Keiding, S. R. & Møller-Pedersen, T. (2003). Plastic particles at the LASIK interface. Invest. Ophth. Vis. Sci., 44, 2587-2590.
Jensen, F. (2003). Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities. Journal of Chemical Physics, 118(6), 2459-2463. https://doi.org/10.1063/1.1535905
Bertram, H. C., Jakobsen, H. J., Andersen, H. J., Karlsson, A. H. & Engelsen, S. B. (2003). Post-mortem Changes in Porcine M. Longissimus Studied by Solid-State 13C Cross-Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Spectroscopy. Journal of Agricultural and Food Chemistry, 51, 2064-2069.
Skovsen, E., Stapelfeldt, H., Juhl, S. & Mølmer, K. (2003). Quantum state tomography of dissociating molecules. Physical Review Letters, 91, 090406.
Christensen, A. N., Scarlett, N. V. Y., Madsen, I. C., Jensen, T. R. & Hanson, J. C. (2003). Real time study of cement and clinker phases hydration. Dalton Transaction, 8, 1529-1536. http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/DT/2003/b301095n.PDF
Daasbjerg, K. & Sehested, K. (2003). Reduction of Substituted Benzenediazonium Salts by Hydrogen Atoms in Aqueous Acidic Solution Studied by Pulse Radiolysis. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107, 4462-4469.
Kjeldsen, T. K., Bisgaard, C. Z., Madsen, L. B. & Stapelfeldt, H. (2003). Role of symmetry in strong-field ionization of molecules. Physical Review A, 68, 63407.
Garamus, V. M., Pedersen, J. S., Maeda, H. & Schurtenberger, P. (2003). Scattering from short stiff cylindrical micelles formed by fully ionized TDAO in NaCl/water solutions. Langmuir, 19, 3656-3665.
Weidner, T., Vor Der Brüggen, J., Siemeling, U. & Träger, F. (2003). Self-assembled nanostructures of redox-functionalized terpyridines monitored by optical second-harmonic generation. Applied Physics B: Lasers and Optics, 77(1), 31-35. https://doi.org/10.1007/s00340-003-1222-7
Zebger, I., Poulsen, L., Gao, Z., Andersen, L. K. & Ogilby, P. R. (2003). Singlet Oxygen Images of Heterogeneous Samples: Examining the Effect of Singlet Oxygen Diffusion across the Interfacial Boundary in Phase-Separated Liquids and Polymers. Langmuir, 19, 8927-8933.
Nielsen, U. G., Jakobsen, H. J. & Skibsted, J. (2003). Small 51V chemical shift anisotropy for LaVO4 from MQMAS and MAS NMR spectroscopy. Solid. State. Nucl. Mag., 23, 107-115. http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6THK-482XGPC-1-24&_cdi=5285&_orig=browse&_coverDate=03%2F31%2F2003&_sk=999769998&view=c&w chp=dGLbVzb-zSkzV&_acct=C000034578&_version=1&_userid=642076&md5=ffb966e223f0e1c45cc61f8eac4024f2&ie=f.pdf
Carrotta, R., Arleth, L., Pedersen, J. S. & Bauer, R. (2003). Small-angle x-ray scattering studies of metastable intermediates of beta-lactoglobulin isolated after heat-induced aggregation. Biopolymers, 70, 377-390.
Riber, D. & Skrydstrup, T. (2003). SmI2-promoted Radical Addition of Nitrones to alpha,beta-Unsaturated Amides and Esters: Synthesis of gamma-Amino Acids Via a Nitrogen Equivalent to the Ketyl Radical. Org. Lett., 5, 229-231.
Blakskjær, P., Høj, B., Riber, D. & Skrydstrup, T. (2003). SmI2 Reduced Thioesters as Synthons of Unstable Acyl Radicals: Direct Synthesis of Potential Protease Inhibitors Via Intermolecular Radical Addition. Journal of the American Chemical Society, 125, 4030-4031.
Bjerring, M. & Nielsen, N. C. (2003). Solid-state NMR heteronuclear coherence transfer using phase and amplitude modulated rf irradiation at the Hartmann–Hahn sideband conditions. Chemical Physics Letters, 382, 671-678. https://doi.org/10.1016/j.cplett.2003.10.120
Bjerring, M. & Nielsen, N. C. (2003). Solid-state NMR heteronuclear dipolar recoupling using off-resonance symmetry-based pulse sequences. Chemical Physics Letters, 370, 496-503.
Shipovskov, S., Ferapontova, E., Ruzgas, T. & Levashov, A. (2003). Stabilisation of tyrosinase by reversed micelles for bioelectrocatalysis in dry organic media. Biochimica et Biophysica Acta - General Subjects, 1620(1-3), 119-124. https://doi.org/10.1016/S0304-4165(02)00513-5
Jensen, H. H. & Bols, M. (2003). Steric Effects are not the Cause of the Rate Difference in Hydrolysis of Stereoisomeric Glycosides. Org. Lett., 5, 3419-3421.
Kjærsbo, T., Daasbjerg, K. & Pedersen, S. U. (2003). Study of the coupling reaction between electrochemically generated aromatic radical anions and methyl, alkyl and benzyl radicals. Electrochimica Acta, 48, 1807-1816.
Jensen, T. R., Kjaer, K., Brezesinski, G., Ruiz-Garcia, J., Möhwald, H., Makarova, N. N. & Godovsky, Y. K. (2003). Successive Multilayer Formation of Cyclolinear Polyorganosiloxanes Floating at the Air-Water Interface. A Synchrotron X-ray Reflectivity Investigation. Macromolecules, 36, 7236-7243. http://pubs.acs.org/cgi-bin/abstract.cgi/mamobx/2003/36/i19/abs/ma034473c.html
Goldbach, A., Fayon, F., Vosegaard, T., Wachhold, M., Kanatzidis, M. G., Massiot, D. & Saboungi, M.-L. (2003). 77Se and 87Rb solid state NMR study of the structure of Rb2[Pd(Se4)2].Se8. Inorg. Chem., 42, 6996-7000.
Larsen, F. K., McInnes, E. J. L., El Mkani, H., Overgaard, J., Piligkos, S., Rajaraman, G., Rentschler, E., Smith, A. A., Smith, G. M., Boote, V., Jennings, M., Timco, G. A. & Winpenny, R. E. P. (2003). Synthesis and Characterization of Heterometallic {Cr7M} Wheels. Angewandte Chemie International Edition, 42, 101-105.
Mikkelsen, L. & Skrydstrup, T. (2003). Synthesis of the C-Linked Disaccharide alpha-D-Man-(1-4)-D-Man Employing a SmI2-Mediated C-Glycosylation Step: Enroute to Cyclic C-Oligosaccharide. J. Org. Chem., 68, 2123-2128.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). The coupled cluster/molecular mechanics method: Implementation and application to liquid water. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107, 2578-2588.
Larsen, R. W., Pawlowski, F., Hegelund, F., Jørgensen, P., Gauss, J. & Nelander, B. (2003). The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants. Physical Chemistry Chemical Physics, 5, 5031-5037.
Saaby, S., Nakama, K., Lie, M. A., Hazell, R. G. & Jørgensen, K. A. (2003). The First Catalytic Highly Enantioselective Alkylation of Ketimines - A Novel Approach to Optically Active Quaternary alpha-Amino Acids. Chemistry: A European Journal, 9, 6145-6154.
Juhl, K. & Jørgensen, K. A. (2003). The First Organocatalytic Enantioselective Inverse-Electron-Demand Hetero-Diels-Alder Reaction. Angewandte Chemie International Edition, 42, 1498-1501.
Jensen, F. (2003). The Influence of Isotopomers on Calculated Thermodynamic Quantities. Mol. Phys., 2315-2318. https://doi.org/10.1080/0026897021000054844
Holm, A. H., Yusta, L., Carlqvist, P., Brinck, T. & Daasbjerg, K. (2003). Thermochemistry of Arylselanyl Radicals and the Pertinent Ions in acetonitrile. Journal of the American Chemical Society, 125, 2148-2157.
Pedersen, J. S. & Gerstenberg, M. C. (2003). The structure of P85 Pluronic block copolymer micelles determined by small-angle neutron scattering. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 213, 175-187.
Jensen, F. & Norrby, P.-O. (2003). Transition states from empirical force fields. Theoretical Chemistry Accounts, 109(1), 1-7. https://doi.org/10.1007/s00214-002-0382-6

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Department of Chemistry