Institut for Kemi

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Publikationer fra Institut for Kemi

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Brown, R. S., Nielsen, M. & Gothelf, K. V. (2004). Self-assembly of aluminium-salen coupled nanostructures from encoded modules with cleavable disulphide DNA-linkers. Chemical Communications, 13, 1464-1465.
Weidner, T., Kraemer, A., Vor Der Brueggen, J., Siemeling, U. & Traeger, F. (2004). Self-assembly of highly rigid ferrocenyl nanostructures monitored by optical second harmonic generation. I Proceedings Volume 5339, Photon Processing in Microelectronics and Photonics III SPIE. Digital Library. https://doi.org/10.1117/12.531530
Snyder, J. W., Zebger, I., Gao, Z., Poulsen, L., Frederiksen, P. K., Skovsen, E., McIlroy, S. P., Klinger, M., Andersen, L. K. & Ogilby, P. R. (2004). Singlet Oxygen Microscope: From Phase-Separated Polymers to Single Biological Cells. Acc. Chem. Res., 37, 894-901.
Stieger, M., Richtering, W., Pedersen, J. S. & Lindner, P. (2004). Small-angle neutron scattering study of structural changes in temperature sensitive microgel colloids. Journal of Chemical Physics, 120(13), 6197-6206.
Castelletto, V., Hamley, I. W. & Pedersen, J. S. (2004). Small-angle neutron scattering study of the structure of superswollen micelles formed by a highly asymmetric poly(oxybutylene)-poly(oxyethylene) diblock copolymer in aqueous solution. Langmuir, 20(7), 2992-2994.
Kongsted, J., Pedersen, T. B., Osted, A., Hansen, A. E., Mikkelsen, K. V. & Christiansen, O. (2004). Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108, 3632-3641.
Kongsted, J., Osted, A., Mikkelsen, K. V., Astrand, P. O. & Christiansen, O. (2004). Solvent effects on the n -pi(*) electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study. Journal of Chemical Physics, 8435-8445.
Ferapontova, E. E., Christenson, A., Hellmark, A. & Ruzgas, T. (2004). Spectroelectrochemical study of heme- and molybdopterin cofactor-containing chicken liver sulphite oxidase. Bioelectrochemistry, 63(1-2), 49-53. https://doi.org/10.1016/j.bioelechem.2003.09.013
Godovsky, Y. K., Brezesinski, G., Ruiz-Garcia, J., Möhwald, H., Jensen, T. R., Kjaer, K. & Makarova, N. N. (2004). Stepwise Collapse of Cyclolinear Polysiloxane Langmuir Monolayers Studied by Brewster Angle Microscopy and Grazing Incidence X-ray Diffraction. Macromolecules, 37(13), 4872-4881.
Overgaard, J., Rentschler, E., Timco, G. A. & Larsen, F. K. (2004). Structural and Magnetic Investigations of the Mixed-Valence FeII,III Two-Dimensional Layer Complex, [Fe2IIFe2III(HCOO)10(C6H7N)6]n. ChemPhysChem, 5, 1755-1761.
Andersson, N., Alberius, P. C. A., Pedersen, J. S. & Bergstrom, L. (2004). Structural features and adsorption behaviour of mesoporous silica particles formed from droplets generated in a spraying chamber. Micropor. Mesopor. Mat., 72(1-3), 175-183.
Christensen, M., Iversen, B. B., Bertine, L., Gatti, C., Toprak, M., Muhammed, M. & Nishibori, E. (2004). Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction and ab initio theory. Journal of Applied Physics, 96(6), 3148-3157.
Hansen, M. R., Vosegaard, T., Jakobsen, H. J. & Skibsted, J. (2004). 11B Chemical Shift Anisotropies in Borates from 11B MAS, MQMAS, and Single-Crystal NMR Spectroscopy. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108, 586-594.
Poulsen, R. D., Bentien, A., Graber, T. & Iversen, B. B. (2004). Synchrotron charge-density studies in materials chemistry: 16 K X-ray charge density of a new magnetic metal-organic framework material,(Mn2(C8H4O4)2(C3H7NO)2. Acta Crystallographica Section A: Foundations and Advances, 60, 382-389.
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.
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 DeNOx 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.
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.
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 & 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.
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.
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.
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.
Sloth, M., Bilde, M. & Mikkelsen, K. V. (2003). A quantum mechanical/molecular mechanical approach to the investigation of particle-molecule interactions. Journal of Chemical Physics, (118), 10085-10092.
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

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