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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Jakobsen, H. J., Bildsøe, H., Skibsted, J. & Giavani, T. (2001). 14N MAS NMR Spectroscopy: The Nitrate Ion. Journal of the American Chemical Society, 123, 5098-5099.

Nielsen, U. G., Jakobsen, H. J. & Skibsted, J. B. (2001). 51V MAS NMR Investigation of 51V Quadrupole Coupling and Chemical Shift Anisotropy in Divalent Metal Pyrovanadates. Journal of Physical Chemistry B, 105, 420-429.

Nielsen, U. G., Jakobsen, H. J. & Skibsted, J. (2001). 59Co Chemical Shift Anisotropy and Quadrupole Coupling for K3Co(CN)6 from MQMAS NMR and MAS NMR Spectroscopy. Solid State Nuclear Magnetic Resonance, 20, 23-24.

Liang, X., Petersen, B. O., Duus, J. & Bols, M. (2001). A Bioisosteric Oligosaccharide Mimetic based on Isofagomine-type Monomers. J. Chem. Soc. Perkin 1, 2764-2773.

Plesner, I., Bülow, A. & Bols, M. (2001). Accurate Determination of rate constants of very slow, tight-binding competitive inhibitors by numerical solution of differential equations, independently of precise knowledge of the enzyme concentration. Anal. Biochem., 295, 186-193.

Sattelmeyer, K. W., Stanton, J. F., Olsen, J. & Gauss, J. (2001). A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods. Chem. Phys. Letters, 347, 499-504.

Jensen, H. H., Lyngbye, L. & Bols, M. (2001). A Free Energy Relationship between the Rate of Acidic Hydrolysis of Glycosides and the pKa of Isofagomines. Angewandte Chemie International Edition, 40, 3447-3449.

Krogh, J. W. & Olsen, J. (2001). A general coupled cluster study of the N2 molecule. Chem. Phys. Letters, 344, 578-586.

Hald, K., Jørgensen, P., Olsen, J. & Jaszunski, M. (2001). An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule. Journal of Chemical Physics, 115, 671-679.

Enemærke, R. J., Christensen, T. B., Jensen, H. & Daasbjerg, K. (2001). Application of a New Kinetic Method in the Investigation of Cleavage Reactions of Haloaromatic Radical Anions. J. Chem. Soc. Perkin Trans. 2.

Hald, P., Hazell, A., Jensen, T. R., Jensen, H. F. & Jørgensen, J.-E. (2001). Aqua[N,N'-ethylenebis(salicylideneaminato-N,O)]-oxovanadium(V) nitrate 0.76-hydrate. Acta Crystallographica Section E: Structure Reports Online, E57, 310-312.

Poulsen, T. D., Ogilby, P. R. & Mikkelsen, K. V. (2001). A Quantum Mechanical Method for Calculating Nonlinear Optical Properties of Condensed Phase Molecules Coupled to a Molecular Mechanics Field: A Quadratic Multiconfigurational Self-Consistent-Field/Molecular Mechanics Response Method. Journal of Chemical Physics, 115, 7843-7851.

Hamley, I. W., Pedersen, J. S., Booth, C. & Nace, V. M. (2001). A Small-Angle Neutron Scattering Study of Spherical and Wormlike Micelles Formed by Poly(oxyethylene)-Based Diblock Copolymers. Langmuir, 17(20), 6386-6388.

Gothelf, K., Kobayashi, S. (red.) & Jørgensen, K. A. (red.) (2001). Asymmetric Metal-Catalyzed 1,3-Dipolar Cycloaddition Reactions. I Cycloaddition Reactions in Organic Synthesis (s. 211-247). Wiley-VCH.

Mátyus, P., McAllister, M. A., Csizmadia, I. G. & Jensen, S. K. (2001). A theoretical study of the scavenging of O-2 by NO in the gas phase and in condensed media. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 9029-9033.

Poulsen, R. D. & Hazell, A. (2001). Bis(2,2'-bipyridine-N,N')dicyanoiron(III) nitrate. Acta Crystallographica Section E: Structure Reports Online, E57, 186-187.

Svaneborg, C. & Pedersen, J. S. (2001). Block copolymer micelle coronas as quasi-two-dimensional dilute or semidilute polymer solutions. Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 64, 10802-10802. https://doi.org/10.1103/PhysRevE.64.010802

Schulte-Herbrüggen, T., Untidt, T. S., Nielsen, N. C. & Sørensen, O. W. (2001). Broadband composite spin-state-selective rotations for NMR spectroscopy on partially aligned molecules. Journal of Chemical Physics, 115, 8506-8517.

Juhl, K., Gathergood, N. & Jørgensen, K. A. (2001). Catalytic Asymmetric Direct Mannich Reactions of Carbonyl Compounds with α-Imino Esters. Angewandte Chemie International Edition, 40.

Jensen, K. B. & Jørgensen, K. A. (2001). Catalytic Asymmetric Friedel-Crafts Alkylation of β,γ-Unsaturated β-Ketoesters. Enantioselective Addition of Aromatic C-H Bonds to Alkenes. Angewandte Chemie International Edition, 40.

Christensen, C., Juhl, K. & Jørgensen, K. A. (2001). Catalytic Asymmetric Henry Reactions - A simple Approach to Optically Active β-Nitro α-Hydroxy Esters. Chemical Communications.

Zhuang, W. & Jørgensen, K. A. (2001). Catalytic Enantioselective Addition of Aromatic Amines to Enones. A Simple Approach for the Synthesis of Optically Active β-Amino Ester Derivatives. Chemical Communications.

Nishiwaki, N., Knudsen, K. R., Gothelf, K. V. & Jørgensen, K. A. (2001). Catalytic Enantioselective Addition of Nitro Compounds to Imines - A Simple Approach for the Synthesis of Optically Active β-Nitro-α-Amino Acid Esters. Angewandte Chemie International Edition, 40.

Zhuang, W., Hansen, T. & Jørgensen, K. A. (2001). Catalytic Enantioselective Alkylation of Heteroaromatic Compounds using Alkylidene Malonates. Chemical Communications.

Jørgensen, K. A. & Kobayashi, S. (red.) (2001). Catalytic Enantioselective Cycloaddition Reactions of Carbonyl Compounds. I Metal-catalyzed Cycloaddition Reactions (s. Advance article). Wiley-VCH Publishers.

Zhuang, W., Gathergood, N. & Jørgensen, K. A. (2001). Catalytic Enantioselective Friedel-Crafts Reactions of Aromatic and Heteroaromatic Compounds to Trifluoropyruvate - A simple Approach for the Formation of Optically Active and Heteroaromatic Hydroxy TrifluoromethylEsters. J. Org. Chem., 66.

Hald, K., Hättig, C., Olsen, J. & Jørgensen, P. (2001). CC3 triplet excitation energies using an explicit spin coupled excitation space. Journal of Chemical Physics, 115, 3545-3552.

Bak, K. L., Halkier, A., Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2001). Chemical accuracy from "Coulomb hole" extrapolated molecular quantum-mechanical calculations. Journal of Molecular Structure: THEOCHEM, 567, 375-384.

Bieniasz, L. K. & Britz, D. (2001). Chronopotentiometry at a microband electrode: simulation study using a Rosenbrock time integration scheme for differential-algebraic equations, and a direct sparse solver. Journal of Electroanalytical Chemistry, 503, 141-152.

Beau, J.-M., Vauzeilles, B., Skrydstrup, T., Tatsuta, K. (red.) & Thiem, J. (red.) (2001). C-Oligosaccharide Synthesis. I Glycoscience: Chemistry and Chemical Biology; Fraser Reid, B Springer.

Bak, M., Rasmussen, L. K., Petersen, T. E. & Nielsen, N. C. (2001). Colloidal calcium phosphates in casein micelles studied by slow-speed-spinning ³¹P magic angle spinning solid-state nuclear magnetic resonance. Journal of Dairy Science, 84, 1310-1319.

Larsen, H., Olsen, J., Jørgensen, P. & Gauss, J. (2001). Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF. Chem. Phys. Letters, 342, 200-206.

Bak, M., Bywater, R. P., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of Alamethicin in Oriented Phospholipid Bilayers Determined by 15N Solid-State Nuclear Magnetic Resonance. Biophysical Journal, (81), 1684-1698.

Bak, M., Bywater, R., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of alamethicin in oriented phospholipid bilayers determined by ¹⁵N solid-state NMR. Biophysical Journal, 81, 1684-1698.

Britz, D. (2001). Consistency proof of Feldberg's simple BDF start in electrochemical digital simulation. Journal of Electroanalytical Chemistry, 515, 1-7.

Jaszunski, M., Rizzo, A. & Jørgensen, P. (2001). Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities. Theor. Chem. Acc., 106, 251-258.

Nielsen, U. G., Jakobsen, H. J., Skibsted, J. & Norby, P. (2001). Crystal structure of α-Mg2V2O7 from synchrotron X-ray powder diffraction and characterization by 51V MAS NMR spectroscopy. Chem. Soc. Dalton Trans., 3214-3218.

Larsen, H., Olsen, J., Jørgensen, P. & Helgaker, T. (2001). Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner. Journal of Chemical Physics, 115, 9685-9697.

Arleth, L. & Pedersen, J. S. (2001). Droplet polydispersity and shape fluctuations in AOT [bis(2-ethylhexyl)sulfosuccinate sodium salt] microemulsions studied by contrast variation small-angle neutron scattering. Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 63, 61406-61406.

Nielsen, F. U., Christensen, P. D., Overgaard, J., Stødkilde-Jørgensen, H., Horsman, M. R. & Maxwell, R. J. (2001). Effect of changing tumor oxygenation on glycolytic metabolism in a murine C3H mammary carcinoma assessed by in vivo Nuclear Magnetic Resonance spectroscopy. Cancer Research, 61(13), 5318-5325. http://www.ncbi.nlm.nih.gov/htbin-post/Entrez/query?db=m&form=6&uid=11431377&dopt=r

Andersch, J. & Bols, M. (2001). Efficient Synthesis of Isofagomine and Noeuromycin. Chemistry - A European Journal, 7, 3744-3747.

Pedersen, S. U., Daasbjerg, K. & Balzani, Z. B. (red.) (2001). Electrochemical Techniques. I Electron Transfer in Chemistry (s. 195102-1-195102-6). Wiley-VCH.

Madsen, G. K. H., Iversen, B. B., Blaha, P. & Schwarz, K. (2001). Electronic structure of the sodium and potassium electrosodalites (NaK)8(AlSiO4)6. Phys. Rev., B64, 195102-1-195102-6.

Gathergood, N., Knudsen, K. R. & Jørgensen, K. A. (2001). Enantioselective Synthesis of Optically Active Carbocyclic Sugars. J. Org. Chem., 66.

Macchi, P., Schultz, A. J., Larsen, F. K. & Iversen, B. B. (2001). Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato) (hexamethylphosphoramide)molybdenum(VI): Implications for Olefin Epoxidation by Peroxo TransitionMetal Complexes. J. Phys. Chem., A105, 9231-9242.

Poulsen, J., Keiding, S. R. & Rossky, P. J. (2001). Extracting rates of vibrational energy relaxation from centroid Molecular Dynamics. Chemical Physics Letters, 336, 488-494.

Thomsen, C. L., Madsen, D., Poulsen, J. A., Rønne, C., Thøgersen, J., Jensen, S. K. & Keiding, S. R. (2001). Femtosecond Photolysis of Aqueous HOCl. Journal of Chemical Physics, 115, 9361-9369.

Liang, X., Andersch, J. & Bols, M. (2001). Garner`s aldehyde. Chem. Soc. Perkin 1, 2136-2157.

Larsen, H., Helgaker, T., Olsen, J. & Jørgensen, P. (2001). Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory. Journal of Chemical Physics, 115, 10344-10352.

Bach, P., Bols, M., Damsgård, A., Hansen, S. U., Lohse, A., Tatsuta, K. (red.) & Thiem, J. (red.) (2001). Glycomimetics. Sugar Shaped Bullets from the Laboratory. I Glycoscience: Chemistry and Biology; Fraser-Reid, B

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Institut for Kemi