Find

For students
For PhDs
For employees

Department of Chemistry

Publications

The Department of Chemistry is one of the most productive departments at Aarhus University. A considerable number of articles are published every year.

Publications from Department of Chemistry

Sort by: Date | Author | Title

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

Frøsig, L., Nielsen, O. J., Bilde, M., Wallington, T. J., Orlando, J. J. & Tyndall, G. S. (2000). Kinetics and Mechanisms of the Reaction of CI Atoms with Nitrobenzene. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, (104), 11328-11331.

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), Article 1107. https://doi.org/10.1063/1.480665

Vosegaard, T., Florian, P., Grandinetti, P. J. & Massiot, D. (2000). Pure absorption-mode spectra using a modulated RF mixing period in MQMAS experiments. Journal of Magnetic Resonance, 143, 217-222.

Jeppesen, J. O., Takimiya, K., Jensen, F., Brimert, T., Nielsen, K., Thorup, N. & Becher, J. (2000). Pyrrolo-annelated tetrathiafulvalenes: The parent systems. Journal of Organic Chemistry, 65(18), 5794-5805. https://doi.org/10.1021/jo000742a

Vosegaard, T., Massiot, D. & Grandinetti, P. J. (2000). Sensitivity enhancements in MQ-MAS NMR of spin-5/2 nuclei using modulated RF mixing pulses. Chemical Physics Letters, 326, 454-460.

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.

Glasius, M., Wessel, S., Christensen, C. S., Jacobsen, J. K., Jørgensen, H. E., Klitgaard, K. C., Petersen, L., Rasmussen, J. K., Hansen, T. S., Lohse, C., Boaretto, E. & Heinemeier, J. (2000). Sources to formic acid studied by carbon isotopic analysis and air mass characterization. Atmospheric Environment, 34(15), 2471–2479. https://doi.org/10.1016/S1352-2310(99)00416-1

Dooley, P. W., Thøgersen, J., Gill, J. D., Haugen, H. K. & Brooks, R. L. (2000). Studies of two-photon excitation and vacuum ultraviolet fluorescence in Nd:YLF. Optics Communications, 183(5), 451-459. https://doi.org/10.1016/S0030-4018(00)00898-1

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

Christensen, K. A. & Jensen, F. (2000). The basis set convergence of the density functional energy for H₂. Chemical Physics Letters, 317(3-5), 400-403. https://doi.org/10.1016/S0009-2614(99)01419-0

Jensen, F. (2000). The Basis Set Convergence of the Hartree-Fock Energy for H3+, Li2 and N2. Theoretical Chemistry Accounts, 484-490. https://doi.org/10.1007/s002140000174

Bak, M., Sørensen, M. D., Sørensen, E. S., Rasmussen, L. K., Sørensen, O. W., Petersen, T. E. & Nielsen, N. C. (2000). The structure of the membrane-binding 38 C-terminal residues from bovine PP3 determined by liquid- and solid-state NMR spectroscopy. FEBS journal, 267, 188-199.

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), Article 7765. https://doi.org/10.1063/1.1316033

Massiot, D., Vosegaard, T., Magneron, N., Trumeau, D., Montouillout, V., Berthet, P., Loiseau, T. & Bujoli, B. (1999). 71Ga NMR of reference GaIV, GaV, and GaVI compounds by MAS and QPASS, extension of gallium/aluminum NMR parameter correlation. Solid State Nuclear Magnetic Resonance, 15(3), 159-169. https://doi.org/10.1016/S0926-2040(99)00053-3

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.

Jensen, F. (1999). Aspects of transition structures in computational chemistry. Dr. Sc. Thesis.

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), Article 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), Article 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. Acc. Chem. Res., 32, 605.

Rasmussen, L. K., Johnsen, L. B., Tsiora, A., Sørensen, E. S., Thomsen, J. K., Nielsen, N. C., Jakobsen, H. J. & Petersen, T. E. (1999). Disulphide-linked caseins and casein micelles. International Dairy Journal, 9, 215-218.

Halkier, A., Larsen, H., Olsen, J. & Jørgensen, P. (1999). Divergent behavior of Møller-Plesset perturbation theory for molecular electric dipole and quadrupole moments. Journal of Chemical Physics, 110(15), Article 7127. https://doi.org/10.1063/1.478663

Ferapontova, E. E. & Fedorovich, N. V. (1999). Effect of cation adsorption on the kinetics of anion electroreduction Part I. Effect of the adsorption of inorganic cations in small concentrations on the kinetics of anion electroreduction with different elementary steps of discharge. Journal of Electroanalytical Chemistry, 476(1), 26-36. https://doi.org/10.1016/S0022-0728(99)00360-5

Ferapontova, E. E. (1999). Effect of cation adsorption on the kinetics of anion electroreduction Part II. Effect of the adsorption of organic cations in small concentrations on the kinetics of anion electroreduction. Journal of Electroanalytical Chemistry, 476(1), 37-45. https://doi.org/10.1016/S0022-0728(99)00361-7

Larsen, F. H. & Nielsen, N. C. (1999). Effect of finite Rf pulses; sample spinning speed in multiple-quantum magic-angle spinning (MQ-MAS); multiple-quantum Carr-Purcell-Meiboom-Gill magic-angle spinning (MQ-QCPMG-MAS) nuclear magnetic resonance ofhalf integer quadrupolar nuclei. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 103, 10825-10832.

Hohwy, M., Bildsøe, H. K., Jakobsen, H. J. & Nielsen, N. C. (1999). Efficient spectral simulations in NMR of rotating solids. The gamma-COMPUTE algorithm. Journal of Magnetic Resonance, 136, 6-14.

Hohwy, M., Bildsøe, H. K., Jakobsen, H. J. & Nielsen, N. C. (1999). Efficient spectral simulations in NMR of rotating solids. The γ-COMPUTE Algorithm. Journal of Magnetic Resonance, 136, 6-14.

Christiansen, O., Hättig, C. & Jørgensen, P. (1999). Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 55(3), 509-524. https://doi.org/10.1016/S1386-1425(98)00259-5

Klopper, W., Bak, K. L., Jørgensen, P., Olsen, J. & Helgaker, T. (1999). Highly accurate calculations of molecular electronic structure. Journal of Physics B: Atomic, Molecular and Optical Physics, 32(13), Article R103. https://doi.org/10.1088/0953-4075/32/13/201

Vosegaard, T., Andersen, U. & Jakobsen, H. J. (1999). Improved ⁶⁷Zn Solid-State NMR from Single-Crystals. Zn(CH₃COO)₂^.2H₂O. Journal of the American Chemical Society, 121, 1970-1971.

Rasmussen, J. T., Hohwy, M., Jakobsen, H. J. & Nielsen, N. C. (1999). Magnitude; absolute orientation of ¹H chemical shielding tensors in polycrystalline powders. A ¹H CRAMPS NMR study of KH₂PO₄. Chemical Physics Letters, 314, 239-245.

Britz, D. & Johannsen, K. (1999). Matrix stability of the backward differentiation formula in electrochemical digital simulation. Computers & Chemistry, 23, 33-41.

Glasius, M., Carlsen, M. F., Hansen, T. S. & Lohse, C. (1999). Measurements of nitrogen dioxide on Funen using diffusion tubes. Atmospheric Environment, 33, 1177-1185.

Halkier, A., Jaszuński, M. & Jørgensen, P. (1999). Nuclear quadrupole coupling constants in NH₄Cl. Physical Chemistry Chemical Physics, 1(18), 4165-4168. https://doi.org/10.1039/a905831a

Larsen, F. H., Rasmussen, T., Pedersen, W. B., Nielsen, N. C. & Jakobsen, H. J. (1999). Observation of immobile regions in natural rubber at ambient temperature by solid-state ¹³C CP/MAS NMR spectroscopy. Polymer, 40, 7013-7017.

Untidt, T., Schulte-Herbrüggen, T., Sørensen, O. W. & Nielsen, N. C. (1999). Optimum α/β-HSQC pulse sequences for coherence-order-; spin-state-selective transfer in I₂S spin systems. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 103, 8921-8926.

Larsen, H., Olsen, J., Hättig, C., Jørgensen, P., Christiansen, O. & Gauss, J. (1999). Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations. Journal of Chemical Physics, 111(5), Article 1917. https://doi.org/10.1063/1.479460

Displaying results 4901 to 4950 out of 5242

99

Revised 24.09.2025

-

Department of Chemistry