Publikationer

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Publikationer fra Institut for Kemi

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Skrydstrup, T. & Fleming, I. (red.) (2001). Product Subclass 13: Silyl Diethers. I Science of Synthesis, Houben-Weyl (s. 269-291). Thieme.

Viuf, C. & Bols, M. (2001). Radical azidonation of benzylic positions with iodonium azide. Angewandte Chemie International Edition, 40, 623-625.

Laursen, J., Vestergaard, B. T., Pind, N., Karlsen, K. & Hansen, H. C. B. (2001). Rapid method for EDXRF analysis of clayey and sandy soil. X-Ray Spectrometry, 30, 186-189.

Nielsen, U. G., Skibsted, J. & Jakobsen, H. J. (2001). Resolving multiple ²⁷Al sites in AlVO₄ by ²⁷Al MAS NMR spectroscopy at 21.15 Tesla. Chemical Communications, 2690-2691.

Gambi, A., Stoppa, P., Baldacci, A. & Hegelund, F. (2001). Rovibrational Analysis of the _2 Band of Diazirine-d2. J. Mol. Spectrosc., 205, 86-91.

Buller, R., Cohen, H., Jensen, T. R., Kjaer, K., Lahav, M. & Leiserowitz, L. (2001). Self-Assembly of Bolaamphiphiles Forming Alternating Layer Arrangements with Lead and Copper Divalent Ions. Phys. Chem., B105, 11447-11455.

Alonso, C., Kuzmenko, I., Jensen, T. R., Kjaer, K., Lahav, M. & Leiserowitz, L. (2001). Self-Assembly of Crystalline Films of Interdigitated Long-Chain Cholesteryl Esters at the Air-Water Interface. J. Phys. Chem., B105, 8563-8568.

Bülow, A., Plesner, I. & Bols, M. (2001). Slow inhibition of almond α-glucosidase of azasugars: determination of activation energies for slow binding. Biochem. Biophys. Acta., 1545, 207-215.

Duelund, L., Hazell, R., McKenzie, C. J., Preuss Nielsen, L. & Toftlund, H. (2001). Solid and solution state structures of mono- and di-nuclear iron(III) complexes of related hexadentate and pentadentate aminopyridyl ligands. Dalton Transactions , 152-156.

Fyfe, C. A., Skibsted, J. & Schwieger, W. (2001). Solid-State NMR Characterization of the Mineral Searlesite and its Detection in Complex Synthesis Mixtures. Inorganic Chemistry, 40, 5906-5912.

Jensen, T. R. & Kjær, K. (2001). Structural Properties and Interactions of Thin Films at the Air-Liquid Interface Explored by Synchrotron X-ray Scattering. I M. D. & M. R. (red.), Studies in Interface Science: Novel Methods to Study Interfacial Layers (Bind 11, s. 205-254). Elsevier Science Publ..

Pedersen, J. S. (2001). Structure factors effects in small-angle scattering from block copolymer micelles and star polymers. Journal of Chemical Physics, 114, 2839-2846.

Blakskjær, P., Pedersen, L. & Skrydstrup, T. (2001). Studies on the C-alkylation and C-allylation of small peptides employing glycyl radical intermediates. J. Chem. Soc. Perkin 1, 910-915.

Nørlund Christensen, A., Bareges, A., Birkedal Nielsen, R., Hazell, R. G., Norby, P. & Hanson, J. C. (2001). Study of formation of cobalt and zinc phosphates in solvothermal synthesis using piperazine and 2-methylpiperazine as templating molecules. Structure investigations of[C4H8N2H4)(Co0.44(1)Zn0.56(1))2-(PO4)(H1.5PO4)2] and of [C5N2H14)(Co0.25(3)Zn0.75(3))(HPO4)2]. Dalton Transactions , 1611-1615.

Odgaard, L., Bak, M., Jakobsen, H. J. & Nielsen, N. C. (2001). ¹³C chemical shift and ¹³C-¹⁴N dipolar coupling tensors determined by ¹³C rotary resonance NMR. Journal of Magnetic Resonance, 148, 298-308.

Nielsen, M. & Gothelf, K. V. (2001). Synthesis and Catalytic Properties of p-Acylthio-(phenylacetylene)n Substituted Chiral Manganese Salen Complexes. J. Chem. Soc., Perkin Trans. 1.

Jørgensen, J.-E. & Markvardsen, A. J. (2001). Synthesis and neutron powder diffraction study of Tb2-xBa2+xCu2+yTi2-yO11. Physica B: Condensed Matter, C349, 25-29.

Søndergaard, K., Liang, X. & Bols, M. (2001). Synthesis of 5-Azacastanospermine, a conformationally restricted azafagomine analogue. Chemistry - A European Journal, 7, 2324-2331.

Andreassen, V., Svensson, B. & Bols, M. (2001). Synthesis of a 1-azasugar analog of maltose. Synthesis, 339-342.

Jensen, H. H. & Bols, M. (2001). Synthesis of D-galacto-1-azafagomine, a potent galactosidase inhibitor. J. Chem. Soc. Perkin 1, 905-909.

Becher, J., Brimert, T., Jeppesen, J. O., Pedersen, J. Z., Zubarev, R., Bjørnholm, T., Reitzel, N., Jensen, T. R., Kjaer, K. & Levillain, E. (2001). Tetrathiafulvaleno-Annelated Prophyrins. Angewandte Chemie International Edition, 40(13), 2497-2500.

Bak, K. L., Gauss, J., Jørgensen, P., Olsen, J., Helgaker, T. & Stanton, J. F. (2001). The Accurate Determination of Molecular Equlibrium Structures. Journal of Chemical Physics, 114, 6548-6556.

Overgaard, J., Schiøtt, B., Larsen, F. K. & Iversen, B. B. (2001). The Charge Density Distribution in a Model Compound of the Catalytic Triad in Serine Proteases. Chemistry - A European Journal, 17, 3756-3767.

Poulsen, T. D., Kongsted, J., Osted, A., Ogilby, P. R. & Mikkelsen, K. V. (2001). The Combined Multiconfigurational Self-Consistent-Field/Molecular Mechanics Wave Function Approach. Journal of Chemical Physics, 115, 2393-2400.

Knudsen, K. R., Risgaard, T., Nishiwaki, N., Gothelf, K. V. & Jørgensen, K. A. (2001). The First Catalytic Asymmetric Aza-Henry Reaction of Nitronates with Imines - A Novel Approach to Optically Active β-Nitro-α-Amino Acid- and α,β-Diamino Acid Derivatives. Journal of the American Chemical Society, 123.

Fleig, T., Olsen, J. & Marian, C. M. (2001). The generalized active space concept for the relativistic treatment ofelectron correlation. I. Kramers-restricted two-component configuration interaction. J. Chem. Phys. B.

Liu, H., Liang, X., Søhoel, H., Bülow, A. & Bols, M. (2001). The Noeuromycin, A Glycosyl Cation Mimic that Strongly Inhibit Glycosidases. Journal of the American Chemical Society, 123, 5116-5117.

Jørgensen, K. A., Kobayashi, S. (red.) & Jørgensen, K. A. (red.) (2001). Theoretical Calculations of Metal-catalyzed Cycloaddition Reactions. I In Metal-catalyzed Cycloaddition Reactions (s. Advance article)

Gerstenberg, M. C. & Pedersen, J. S. (2001). The Surface-Induced Ordering of Triblock Copolymer Micelles at the Solid-Liquid Interface. 2. Modeling. Langmuir, 17(22), 7040-7046.

Rønne, C., Nymand, T. & Keiding, S. R. (2001). The temperature dependent dielectric function of liquid benzene. Interpretation of THz spectroscopy data by molecular dynamics simulation. Journal of Chemical Physics, 114, 5246-5255.

Andersen, L. K. & Ogilby, P. R. (2001). Time-Resolved Detection of Singlet Oxygen in a Transmission Microscope. Photochemistry and Photobiology, 73, 489-492.

Ogilby, P. R., Andersen, L. K., Dam, N., Frederiksen, P. K., Jørgensen, M. & Poulsen, L. (2001). Time-Resolved Singlet Oxygen Microscopes: Monitoring a Key Degradation Intermediate with Spatial Resolution. Polymer Preprints, 42, 407-408.

Larsen, H., Hald, K., Olsen, J. & Jørgensen, P. (2001). Triplet excitation energies in full configuration interaction and coupled-cluster theory. Journal of Chemical Physics, 115, 3015-3020.

Frederiksen, P. K., Jørgensen, M. & Ogilby, P. R. (2001). Two-Photon Photosensitized Production of Singlet Oxygen. Journal of the American Chemical Society, 123, 1215-1221.

Poulsen, T. D., Frederiksen, P. K., Jørgensen, M., Mikkelsen, K. V. & Ogilby, P. R. (2001). Two-Photon Singlet Oxygen Sensitizers: Quantifying, Modeling, and Optimizing the Two-Photon Absorption Cross Section. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 11488-11495.

Hazell, A., Lund, P. & Saugbjerg, A. (2001). Two polymorphs of aqua[N,N'-ethylenebis(salicylideneaminato-N,O]oxovanadium(V) nitrate. Acta Crystallographica Section C: Crystal Structure Communications, C57, 257-259.

Strutwolf, J. & Britz, D. (2001). Use of high-order spatial discretisations in electrochemical digital simulations. 2. Combination with the extrapolation algorithm. Computers & Chemistry, 25, 511.

Thomsen, C. L., Thøgersen, J. & Keiding, S. R. (2001). Vibrational relaxation of aqueous CS2. Journal of Chemical Physics, 114, 4099-4106.

Poulsen, J. A., Nymann, T. & Keiding, S. R. (2001). Vibrational relaxation of OClO in water. Chemical Physics Letters, 343, 581-587.

Bak, K. L., Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2000). Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations. Journal of Chemical Physics, 112(21), Artikel 9229. https://doi.org/10.1063/1.481544

Untidt, T. S. & Nielsen, N. C. (2000). Analytical unitary bounds on quantum dynamics: Design of optimum NMR experiments in two-spin-1/2 systems. Journal of Chemical Physics, 113, 8464-8471.

Jensen, T. R., Hazell, R. G., Vosegaard, T. & Jakobsen, H. J. (2000). A new rubidium zinc hydrogenphosphate, Rb₂Zn₂(HPO₄)₃: Synthesis, crystal structure, and ³¹P single-crystal NMR. Inorganic Chemistry, 39, 2026-2032.

Glasius, M., Lahaniati, M., Di Bella, B., Jensen, N. R., Hjorth, J. L., Kotzias, D. & Larsen, B. R. (2000). Carboxylic acids in secondary aerosols from oxidation of cyclic monoterpenes by ozone. Environmental Science & Technology, 34(6), 1001-1010.

Coriani, S., Halkier, A., Jørgensen, P., Gauss, J., Christiansen, O. & Rizzo, A. (2000). Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities. Journal of Chemical Physics, 113(5), Artikel 1688. https://doi.org/10.1063/1.481970

Bak, K. L., Jørgensen, P., Olsen, J., Helgaker, T. & Gauss, J. (2000). Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies. Chemical Physics Letters, 317(1-2), 116-122. https://doi.org/10.1016/S0009-2614(99)01315-9

Helgaker, T., Larsen, H., Olsen, J. & Jørgensen, P. (2000). Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Sham theories. Chemical Physics Letters, 327(5-6), 397-403. https://doi.org/10.1016/S0009-2614(00)00814-9

Olsen, J., Jørgensen, P., Helgaker, T. & Christiansen, O. (2000). Divergence in Møller-Plesset theory: A simple explanation based on a two-state model. Journal of Chemical Physics, 112(22), Artikel 9736. https://doi.org/10.1063/1.481611

Bunkenborg, J., Nielsen, N. C. & Sørensen, O. W. (2000). Doubling the sensitivity of natural abundance ¹³C-¹³C INADEQUATE with off-resonance compensation. Magn. Reson. Chem., 38, 58-61.

Bentien, A., Palmqvist, A. E. C., Bryan, J. D., Latturner, S., Stucky, G. D., Furenlid, L. & Iversen, B. B. (2000). Experimental Charge Densities of Semiconducting Cage Structures Containing Alkaline Earth Guest Atoms. Angewandte Chemie International Edition, 39(20), 3613-3616. https://doi.org/10.1002/1521-3773(20001016)

Larsen, H., Olsen, J., Jørgensen, P. & Christiansen, O. (2000). Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N₂. Journal of Chemical Physics, 113(16), Artikel 6677. https://doi.org/10.1063/1.1311294, https://doi.org/10.1063/1.1373429

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Revideret 08.05.2026

Institut for Kemi