Publikationer

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Publikationer fra Institut for Kemi

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Liu, H., Lillelund, V. H., Andersch, J., Liang, X. & Bols, M. (2004). Synthesis and chemistry of noeuromycin and isofagomine analogues. J. Carb. Chem, 23, 223-238.

Nielsen, M., Thomsen, A. H., Clo, E., Kirpekar, F. & Gothelf, K. V. (2004). Synthesis of Linear and Tripoidal Oligo(phenylene ethynylene)-Based Building Blocks for Application in Modular DNA-Programmed Assembly. J. Org. Chem., 69, 2240-2250.

Nielsen, N. C., Malmendal, A. & Vosegaard, T. (2004). Techniques and Applications of NMR to Membrane Proteins. Mol. Membr. Biol., 21, 129-141.

Sommer, C. & Pedersen, J. S. (2004). Temperature dependence of the structure and interaction of starlike PEG-based block copolymer micelles. Macromolecules, 37(5), 1682-1685.

Schiøtt, B., Overgaard, J., Larsen, F. K. & Iversen, B. B. (2004). Testing Theory Beyond Molecular Structure: Electron Density Distributions of Complex Molecules. Int. J. Qantum. Chem., 96.

Bülow, A., Meyer, T., Olszewski, T. K. & Bols, M. (2004). The C-4 Configuration as a Probe for the Study of Glycosidation Reactions. European Journal of Organic Chemistry, 2004, 323-329.

Birkedal, H., Madsen, D., Mathiesen, R. H., Knudsen, K., Weber, H. P., Pattison, P. & Schwarzenbach, D. (2004). The charge density of urea from synchrotron diffraction data. Acta Crystallographica Section A: Foundations and Advances, 60, 371-381.

Nielsen, U. G., Topsøe, N.-Y., Brorson, M., Skibsted, J. & Jakobsen, H. J. (2004). The Complete ⁵¹V MAS NMR Spectrum of Surface Vanadia Nanoparticles on Anatase (TiO₂): Vanadia Surface Structure of a DeNO_x Catalysts. Journal of the American Chemical Society, 126(15), 4926-4933.

Jørgensen, J.-E., Marshall, W. G. & Smith, R. I. (2004). The compression mechanism of CrF₃. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 60, 669-673.

Chakrabarty, S., Poddar, R. K., Poulsen, R. D., Thompson, A. L. & Howard, J. A. K. (2004). The copper(II)complexes di-μ-bromo-bis{[2,6-bis(pyrazol-1-yl)pyridine]per-chloratocopper(II)} and [2,6-bis(pyra-zol-1-yl)pyridine]dibromocopper(II). Acta Crystallogr. C., C60.

Rizzo, A., Kallay, M., Gauss, J., Pawlowski, F., Jørgensen, P. & Hättig, C. (2004). The Cotton-Mouton effect on neon and argon: A benchmark study using highly correlated coupled cluster wave functions. Journal of Chemical Physics, 121(19), 9461-9473.

Drits, V. A., Lindgreen, H., Sakharov, B. A., Jakobsen, H. J. & Zviagina, B. B. (2004). The detailed structure and origin of clay minerals at the Cretaceous/Tertiary boundary, Stevns Klint (Denmark). Clay Minerals, 39, 367-390.

Jensen, H. H., Nordstrøm, L. U. & Bols, M. (2004). The disarming effect of the 4,6-acetal group on glycoside reactivity. Torsional or electronic ? Journal of the American Chemical Society, 126(30), 9205-9213.

Overgaard, J. & Hibbs, D. E. (2004). The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine. Acta Crystallographica Section A: Foundations and Advances, 60, 480-487.

Wabnitz, T. C., Saaby, S. & Jørgensen, K. A. (2004). The first catalytic inverse-electron demand hetero-Diels-Alder reaction of nitroso alkenes using pyrrolidine as an organocatalyst. Organic and Biomolecular Chemistry, 2, 828-834.

Pawlowski, F., Jørgensen, P. & Hättig, C. (2004). The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3. Chemical Physics Letters, 391, 27-32.

Schiøtt, B. (2004). The Influence of Solvation on the Asp-His Interaction in Subtilisins. Insights from a Density Functional Theory Study. Chemical Communications, 498-499.

Hegelund, F., Wugt Larsen, R., Aitken, R. A., Kraus, H., Nicolaisen, F. M. & Palmer, M. H. (2004). The infrared spectrum of isothiazole in the range 600-1500 cm-1: Including a high-resolution study of the nu11(A') band at 818 cm-1 and the nu16(A'') band at 727 cm-1 together with ab initio studies of the full spectrum. Mol. Phys., 14-15(102), 1583-1595.

Palmer, M. H., Wugt Larsen, R. & Hegelund, F. (2004). The infrared spectrum of isoxazole in the range 600-1400 cm-1: Including a high-resolution study of the nu7(A') band at 1370.9 cm-1 and the nu16(A'') band at 764.9 cm-1, together with ab initio studies of the full spectrum. Mol. Phys., 14-15(102), 1569-1581.

Cador, O., Gatteschi, D., Sessoli, R., Larsen, F. K., Overgaard, J., Barra, A.-L., Teat, S. J., Timco, G. A. & Winpenny, R. E. P. (2004). The Magnetic Möbius Strip: Synthesis, Structure, and Magnetic Studies of Odd-Numbered Antiferromagnetically Coupled Wheels. Angewandte Chemie International Edition, 43, 5196-5200.

Madsen, G. K. H. (2004). The metal-insulator phase transition in mixed potassium-rubidium electro-sodalites. Acta Crystallographica Section A: Foundations and Advances, 60, 450-454.

Kongsted, J., Osted, A., Pedersen, T. B., Mikkelsen, K. V. & Christiansen, O. (2004). The n -pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study. Journal of Chemical Physics, 108, 8624-8632.

Bentien, A., Christensen, M., Bryan, J. D., Sanchez, A., Paschen, S., Steglich, F., Stucky, G. D. & Iversen, B. B. (2004). Thermal conductivity of thermoelectric clathrates. Physical Review B, 69, 45107-45107.

Thøgersen, L., Olsen, J., Yeager, D., Jørgensen, P., Salek, P. & Helgaker, T. (2004). The trust-region self-consistent field method: Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. Journal of Chemical Physics, 121, 16-27.

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.

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