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Institut for Kemi

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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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

Coriani, S., Hättig, C., Jørgensen, P. & Helgaker, T. (2000). Gauge-origin independent magneto-optical activity within coupled cluster response theory. Journal of Chemical Physics, 113(9), Artikel 3561. https://doi.org/10.1063/1.1287833

Larsen, H., Jørgensen, P., Olsen, J. & Helgaker, T. (2000). Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory. Journal of Chemical Physics, 113(20), Artikel 8908. https://doi.org/10.1063/1.1318745

Priemé, A., Knudsen, T. B., Glasius, M. & Christensen, S. (2000). Herbivory by the weevil, Strophosoma melanogrammum, causes several-fold increase in emission of monoterpenes from young Norway spruce (Picea abies). Atmospheric Environment, 34, 711-718.

Britz, D. (2000). Higher-order spatial discretisations in electrochemical digital simulation. 1. Combination with the BDF algorithm. Computers & Chemistry, 24, 673-684.

Ziegler, B., Johnsen, S. P., Thulstrup, A. M., Engberg, M., Lauritzen, T. & Sørensen, H. T. (2000). Inverse association between birth weight, birth length and serum total cholesterol in adulthood. Scandinavian Cardiovascular Journal, 34(6), 584-8.

Hald, K., Hättig, C., Yeager, D. L. & Jørgensen, P. (2000). Linear response CC2 triplet excitation energies. Chemical Physics Letters, 328(3), 291-301. https://doi.org/10.1016/S0009-2614(00)00933-7

Iversen, B. B., Bentien, A., Palmqvist, A., Bryan, D., Latturner, S., Stucky, G. D., Blake, N., Metiu, H., Nolas, G. S. & Cox, D. (2000). Maximum entropy method charge density distributions of novel thermoelectric clathrates. Materials Research Society Symposium Proceedings, 590, 145-150.

Larsen, H., Halkier, A., Olsen, J. & Jørgensen, P. (2000). On the divergent behavior of Møller-Plesset perturbation theory for the molecular electric dipole moment. Journal of Chemical Physics, 112(3), Artikel 1107. https://doi.org/10.1063/1.480665

Green-Pedersen, H. & Pind, N. (2000). Preparation, characterization, and sorption properties for Ni(II) of iron oxyhydroxide-montmorillonite. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 168, 133-145.

Bak, M., Rasmussen, J. T. & Nielsen, N. C. (2000). SIMPSON: A general program for solid-state NMR spectroscopy. Journal of Magnetic Resonance, 147, 296-330.

Vosegaard, T., Christensen, P. D., Hald, E. & Jakobsen, H. J. (2000). Small crystals and small coils in variable temperature single-crystal NMR. Journal of Magnetic Resonance, 142, 379-381.

Larsen, F. H., Skibsted, J. B., Jakobsen, H. J. & Nielsen, N. C. (2000). Solid-state QCPMG NMR of low-γ quadrupolar metal nuclei in natural abundance. Journal of the American Chemical Society, 122, 7080-7086.

Bak, M., Thomsen, J. K., Jakobsen, H. J., Petersen, S. E., Petersen, T. E. & Nielsen, N. C. (2000). Solid-state ¹³C and ³¹P MAS NMR analysis of urinary stones. J. Urol., 164, 856-863.

Jensen, H. H., Lohse, A., Pedersen, B. O., Duus, J. Ø. & Bols, M. (2000). Synthesis of 3-C-hydroxymethyl- and 3-deoxyisofagomine and investigation of their binding to β-glucosidase. J. Chem. Soc., Perkin Trans. 1, 667-670.

Lohse, A., Jensen, H. H., Bach, P. & Bols, M. (2000). Synthesis of 3-substituted isofagomineanalogues using an unusual syn hydrogenation reaction. J. Chem. Soc., Perkin Trans. 1, 659-665.

Bak, K. L., Gauss, J., Helgaker, T., Jørgensen, P. & Olsen, J. (2000). The accuracy of molecular dipole moments in standard electronic structure calculations. Chemical Physics Letters, 319(5-6), 563-568. https://doi.org/10.1016/S0009-2614(00)00198-6

Coriani, S., Jørgensen, P., Christiansen, O. & Gauss, J. (2000). Triple excitation effects in coupled cluster calculations of Verdet constants. Chemical Physics Letters, 330(3-4), 463-470. https://doi.org/10.1016/S0009-2614(00)01104-0

Hald, K., Hättig, C. & Jørgensen, P. (2000). Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space. Journal of Chemical Physics, 113(18), Artikel 7765. https://doi.org/10.1063/1.1316033

Coriani, S., Jørgensen, P., Rizzo, A., Ruud, K. & Olsen, J. (1999). Ab initio determinations of magnetic circular dichroism. Chemical Physics Letters, 300(1-2), 61-68. https://doi.org/10.1016/S0009-2614(98)01315-3

Fang, X., Johannsen, M., Yao, S.-L., Gatherhood, N., Hazel, R. G. & Jørgensen, K. A. (1999). A Catalytic Approach for the Formation of Optically Active Allyl α-Amino Acids by Addition of Allylic-Metal Compounds to a α-Imino Esters. J. Org. Chem., 64, 4844.

Johannsen, M., Jørgensen, K. A., Zheng, X.-F., Hu, Q.-S. & Pu, L. (1999). A Highly Enantioselective Hetero-Diels-Alder Reaction Catalyzed by Chiral Polybinaphthyl-Aluminum Complexes. J. Org. Chem., 64, 299.

Glasius, M., Duane, M. & Larsen, B. R. (1999). Analysis of polar terpene oxidation products in aerosols by liquid chromatography ion trap mass spectrometry (MSⁿ). Journal of Chromatography, 833, 121-135.

Britz, D. (1999). An interesting global stabilisation of a locally short-range unstable high-order scheme for the digital simulation of the diffusion equation. Computers & Chemical Engineering, 23, 297-300.

Kristensen, J. H., Bildsøe, H., Jakobsen, H. J. & Nielsen, N. C. (1999). Application of lie algebra to NMR spectroscopy. Progr. NMR Spectrosc, 34, 1-69.

Halkier, A., Helgaker, T., Jørgensen, P., Klopper, W. & Olsen, J. (1999). Basis-set convergence of the energy in molecular Hartree-Fock calculations. Chemical Physics Letters, 302(5-6), 437-446. https://doi.org/10.1016/S0009-2614(99)00179-7

Halkier, A., Klopper, W., Helgaker, T., Jørgensen, P. & Taylor, P. R. (1999). Basis set convergence of the interaction energy of hydrogen-bonded complexes. Journal of Chemical Physics, 111(20), Artikel 9157. https://doi.org/10.1063/1.479830

Halkier, A., Klopper, W., Helgaker, T. & Jørgensen, P. (1999). Basis-set convergence of the molecular electric dipole moment. Journal of Chemical Physics, 111(10), Artikel 4424. https://doi.org/10.1063/1.480036

Jørgensen, K. A., Johannsen, M., Yao, S.-L., Audrain, H. & Thorhauge, J. (1999). Catalytic Asymmetric Addition Reactions of Carbonyls: A Common Catalytic Approach. Accounts of Chemical Research, 32, 605.

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Revideret 08.05.2026

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Institut for Kemi