Publikationer

Institut for Kemi er et af de mest produktive institutter på Aarhus Universitet. Der udgives et væld af artikler i videnskabelige tidsskrifter, som du finder herunder.

Publikationer fra Institut for Kemi

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Coppens, P., Iversen, B. & Larsen, F. K. (2004). The use of synchrotron radiation in X-ray charge density analysis of coordination complexes. Coordination Chemistry Reviews, 249, 179-195.

Bülow, A., Sinning, S., Wiborg, O. & Bols, M. (2004). Two- and three dimensional combinatorial chemistry from Multicomponent Grignard Reagents. J. Comb. Chem., 6, 509-519.

Høyer, B. & Jensen, N. (2004). Use of sodium dodecyl sulfate as an antifouling and homogenizing agent in the direct determination of heavy metals by anodic stripping voltammetry. Analyst, 129, 751-754.

Christiansen, O. (2004). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.

Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2004). Wave Function-Based Quantum Chemistry. I P. Bultinck, H. de Winter, W. Langenaeker & J. P. Tollenaere (red.), Computational Medicinal Chemistry for Drug Discovery (s. 57-88). Marcel Decker Inc.

Keiding, S. R., Madsen, D., Larsen, J., Jensen, S. K. & Thøgersen, J. (2004). When molecules meet: a femtosecond study of the protonation of a base. Chemical Physics Letters, (390), 94-97.

Hansen, M. R., Jakobsen, H. J. & Skibsted, J. (2003). 29Si chemical shift anisotropies in calcium silicates from high-field 29Si MAS NMR spectroscopy. Inorg. Chem. 42, 2368-2377, 42, 2368-2377. http://pubs.acs.org/cgi-bin/article.cgi/inocaj/2003/42/i07/pdf/ic020647f.pdf

Skibsted, J., Rasmussen, S., Herfort, D. & Jakobsen, H. J. (2003). 29Si cross-polarization magic-angle spinning NMR spectroscopy - an efficient tool for quantification of thaumasite in cement-based materials. Cement and Concrete Composites, 25, 823-829. http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWF-4979J9S-6-1X&_cdi=5561&_orig=browse&_coverDate=12%2F31%2F2003&_sk=999749991&view=c&wc hp=dGLbVzz-zSkWz&_acct=C000034578&_version=1&_userid=642076&md5=71df6a362168e2cc4a3ae3d9a8c7702b&ie=f.pdf

Hauch, A., Bildsøe, H., Jakobsen, H. J. & Skibsted, J. (2003). 2H chemical shift anisotropies from high-field 2H MAS NMR spectroscopy. Journal of Magnetic Resonance, 165, 282-292. http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6WJX-49W6PFP-2-4D&_cdi=6890&_orig=browse&_coverDate=12%2F31%2F2003&_sk=998349997&view=c&w chp=dGLbVlz-zSkWW&_acct=C000034578&_version=1&_userid=642076&md5=bce9dc96bf576f0f1c666a00590d7024&ie=f.pdf

Pawlowski, F., Halkier, A., Jorgensen, P., Bak, K. L., Helgaker, T. & Klopper, W. (2003). Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations. Journal of Chemical Physics, 118(6), 2539-2549. https://doi.org/10.1063/1.1533032

Alonso, C., Gurney, R. W., Eliash, R., Hong, S., Shen, Y. R., Jensen, T. R., Kjaer, K., Konovalov, O., Lahav, M. & Leiserowitz, L. (2003). A Crystalline Langmuir Monolayer Designed as a Template for Selective Intercalation of Water Soluble a-Amino Acids. Crystal Growth & Design, 3, 683-690. http://pubs.acs.org/cgi-bin/abstract.cgi/cgdefu/2003/3/i05/abs/cg034033c.html

Hald, K., Halkier, A., Jørgensen, P., Coriani, S., Hättig, C. & Helgaker, T. (2003). A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T)gradients. Journal of Chemical Physics, 118, 2985-2998.

Stapelfeldt, H. & Seideman, T. (2003). Aligning Molecules with Strong Laser Pulses. Rev. Mod. Phys., 75, 543-557.

Stapelfeldt, H. (2003). Alignment of molecules by strong laser pulses. The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 26, 15-19.

Torday, L. L., Jensen, S. K. & Csizmadia, I. G. (2003). Are nitrate esters likely to produce peroxy containing species? Med. Chem. Res., 12, 139-146.

Paschen, S., Pacheco, V., Bentien, A., Sanchez, A., Carrillo-Cabrera, W., Baenitz, M., Iversen, B. B., Grin, Y. & Steglich, F. (2003). Are type-I clathrates Zintl phases and 'phonon glasses and electron single crystals'? Physica B, 328, 39-43.

Christiansen, O. (2003). A second quantization formulation of multimode dynamics. Journal of Chemical Physics, 120, 2140-2148.

Pedersen, J. S., Almdal, K., Hamley, I. W., Young, R. N. & Svaneborg, C. (2003). A small-angle neutron and X-ray contrast variation scattering study of the structure of block copolymer micelles: Corona shape and excluded volume interactions. Macromolecules, 36, 416-433. https://doi.org/10.1021/ma062139l

Jørgensen, K. A. (2003). Asymmetric Friedel-Crafts Reactions: Catalytic Enantioselective Addition of Aromatic and Heteroaromatic C-H Bonds to Activated Alkenes, Carbonyl Compounds, and Imines. Synthesis, 7, 1117-1125.

Jacobsen, M. F. & Skrydstrup, T. (2003). Asymmetric Mannich-Type Reactions for the Synthesis of Aspartic Acid Derivatives from Chiral N-tert-Butanesulfinylimino Esters. J. Org. Chem., 68, 7112-7114.

Juel, I., Herfort, D., Gollop, R., Konnerup-Madsen, J., Jakobsen, H. J. & Skibsted, J. (2003). A thermodynamic model for predicting the stability of thaumasite. Cement and Concrete Composites, 25, 867-872. http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWF-49NVGWW-1-H&_cdi=5561&_orig=browse&_coverDate=12%2F31%2F2003&_sk=999749991&view=c& wchp=dGLbVtb-zSkWb&_acct=C000034578&_version=1&_userid=642076&md5=77425a3e0e1a20826942ceed2924c3c8&ie=f.pdf

Lopez, O. L., Fernández-Bolaños, J. G., Lillelund, V. H. & Bols, M. (2003). Aziridines as a structural motif to conformational restriction of Azasugars. Organic and Biomolecular Chemistry, 1, 478-482. http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/OB/2003/b210038j.PDF

Cacheiro, J. L., Fernández, B., Koch, H., Makarewicz, J., Hald, K. & Jørgensen, P. (2003). Benzene-argon triplet intermolecular potential energy surface. Journal of Chemical Physics, 119, 4762-4767.

Hald, K., Pawlowski, F., Jørgensen, P. & Hättig, C. (2003). Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3. Journal of Chemical Physics, 118, 1292-1300.

Risgaard, T., Gothelf, K. V. & Jørgensen, K. A. (2003). Catalytic asymmetric Henry Reactions of silyl nitronates with aldehydes. Organic and Biomolecular Chemistry, 1, 153-156.

Bernardi, L., Gothelf, A. S., Hazell, R. G. & Jørgensen, K. A. (2003). Catalytic Asymmetric Mannich Reactions of Glycine Derivatives with Imines. A New Approach to Optically Active alpha,beta-Diamino Acid Derivatives. J. Org. Chem., 68, 2583-2591.

Knudsen, K. R., Bachmann, S. & Jørgensen, K. A. (2003). Catalytic enantioselective transaminiation of -keto esters: an organic approach to enzymatic reactions. Chemical Communications, 20, 2602-2603. http://pubs.rsc.org/ej/CC/2003/b308395k.pdf?&VOLNO=&Yr=2003&Fp=&Ep=&JournalCode=CC&Iss=Advance_Article

Marigo, M., Juhl, K. & Jørgensen, K. A. (2003). Catalytic, Highly Enantioselective, Direct Amination of beta-Ketoesters. Angewandte Chemie International Edition, 42, 1367-1369.

Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2003). Cc2 dielectric continuum and cc2/molecular mechanics models. Journal of Chemical Physics, 101, 2055-2071.

Poulsen, L., Ruiz, A. Z., Pedersen, S. U. & Ogilby, P. R. (2003). Characterizing the Behavior and Properties of an Excited Electronic State: Electron-Transfer Mediated Quenching of Fluorescence. J. Chem. Edu., 80, 819-821.

Madsen, G. K. H. & Blaha, P. (2003). Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites. Physical Review B, 67.

Ruden, T. A., Helgaker, T., Jørgensen, P. & Olsen, J. (2003). Coupled-cluster connected-quadruples corrections to atomization energies. Chemical Physics Letters, 371, 62-67.

Britz, D., Østerby, O. & Strutwolf, J. (2003). Damping of Crank-Nicolson error oscillations. Computational Biology and Chemistry, 27, 253-263.

Britz, D., Østerby, O. & Strutwolf, J. (2003). Damping of Crank–Nicolson error oscillations. Computational Biology and Chemistry, 27(3), 253-263. https://doi.org/10.1016/S0097-8485(02)00075-X

Zebger, I., Goikoetxea, A. B., Jensen, S. & Ogilby, P. R. (2003). Degradation of Vinyl Polymer Films upon Exposure to Chlorinated Water: The Pronounced Effect of a Sample's Thermal History. Polym Degrad Stabil, 80, 293-304.

Giavani, T., Bildsøe, H., Skibsted, J. & Jakobsen, H. J. (2003). Determination of nitrogen chemical shift anisotropy from the second-order cross-term in 14N MAS NMR spectroscopy. Chemical Physics Letters, 377, 426-432. http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFN-495VMSG-4-2T&_cdi=5231&_orig=browse&_coverDate=08%2F15%2F2003&_sk=996229996&view=c&w chp=dGLbVtb-zSkzS&_acct=C000034578&_version=1&_userid=642076&md5=c9bfe228a62531273aedb2446be7cb07&ie=f.pdf

Britz, D. (2003). Digital Simulation in Electroanalytical Chemistry. I A. J. Bard, M. Stratmann & P. R. Unwin (red.), Encyclopedia of Electrochemistry (Bind 3, s. 51-71). Wiley.

Halland, N., Velgaard, T. & Jørgensen, K. A. (2003). Direct Asymmetric Michael Reactions of Cyclic 1,3-Dicarbonyl Compounds and Enamines Catalyzed by Chiral Bisoxazoline-Copper(II) Complexes. J. Org. Chem., 68, 5067-5074.

Marigo, M., Kjærsgaard, A., Juhl, K., Gathergood, N. & Jørgensen, K. A. (2003). Direct Catalytic Asymmetric Mannich Reactions of Malonates and beta-Keto Esters. Chemistry - A European Journal, 9, 2359-2367.

Melchiorre, P. & Jørgensen, K. A. (2003). Direct Enantioselective Michael Addition of Aldehydes to Vinyl Ketones Catalyzed by Chiral Amines. J. Org. Chem., 68, 4151-4157.

Kareiva, A., Mathur, S., Jørgensen, J.-E. & Tautkus, S. (2003). Effect of strontium substitution on superconductivity in YBa2Cu4O8. Philos. Mag., 83, 1917-1927.

Christensen, B., Jürgen, D., Thomasen, T., Daasbjerg, K. & Pedersen, S. U. (2003). Electrochemical Studies of the Electron Transfer Induced Isomerisation of cis-stilbene. I Ikke angivet The International Society of Electrochemistry.

Overgaard, J., Larsen, F. K., Schiøtt, B. & Iversen, B. B. (2003). Electron Density Distributions of Redox Active Mixed Valence Carboxylate Bridged Trinuclear Iron Complexes. Journal of the American Chemical Society, 125, 11088-11099.

Madsen, G. K. H., Schwarz, K., Blaha, P. & Singh, D. J. (2003). Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium. Physical Review B, 68.

Bjerring, M., Rasmussen, J. T., Krogshave, R. S. & Nielsen, N. C. (2003). Heteronuclear coherence transfer in solid-state NMR using a gamma-encoded transferred echo experiment. Journal of Chemical Physics, 119, 8916-8926. https://doi.org/10.1063/1.1613933

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. https://doi.org/10.1016/S0009-2614(03)00103-9

Overgaard, J., Hibbs, D. E., Rentschler, E., Timco, G. A. & Larsen, F. K. (2003). Experimental and Theoretical Electron Density Distribution and Magnetic Properties of the Butterfly-like Complex [Fe4(O2(O2CCMe3)8(NC5H4Me)2]2CH3CN. Inorganic Chemistry, 42, 7593-7601.

Antonello, S., Daasbjerg, K., Jensen, H., Taddei, F. & Maran, F. (2003). Formation and Cleavage of Aromatic Disulfide Radical Anions. Journal of the American Chemical Society, 125, 14905-14916.

van Linge, H. L., Zhuang, W., Hansen, T., Rutjes, F. P. J. T. & Jørgensen, K. A. (2003). Formation of optically active chromanes by catalytic asymmetric tandem oxa-Michael addition-Friedel-Crafts alkylation reactions. Organic and Biomolecular Chemistry, 1, 1953-1958. http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/OB/2003/b303353h.PDF

Bøgevig, A., Poulsen, T. B., Zhuang, W. & Jørgensen, K. A. (2003). Formation of Optically Active Functionalized beta-Hydroxy Nitrones Using a Proline Catalyzed Aldol Reaction of Aldehydes with Carbonyl Compounds and Nydroxylamines. SYNLETT: Accounts and Rapid Communications in Chemical Synthesis, 12, 1915-1918.

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