Institut for Kemi

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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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Glasius, M. & Kjaer, C. R. (1999). Den ubehagelige ozon. Aktuel Naturvidenskab, (1), 23-25.
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), Artikel 7127. https://doi.org/10.1063/1.478663
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), Artikel 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), Artikel 1917. https://doi.org/10.1063/1.479460
Kristensen, J. H., Bildsøe, H., Jakobsen, H. J. & Nielsen, N. C. (1999). Separation of 2H MAS NMR spectra by two-dimensional spectroscopy. Journal of Magnetic Resonance, 139, 314-333.
Lausen, S. K., Lindgreen, H., Jakobsen, H. J. & Nielsen, N. C. (1999). Solid-state 29Si MAS NMR studies of illite; illite/smectite from shale. American Mineralogist, 84, 1433-1438.
Overgaard, J., Schiøtt, B., Larsen, F. K., Schultz, A. J., MacDonald, J. C. & Iversen, B. B. (1999). Strong N-H···O hydrogen bonding in a model compound of the catalytic triad in serine proteases. Angewandte Chemie International Edition, 38(9), 1239-1242.
Larsen, F. H., Lipton, A., Jakobsen, H. J., Nielsen, N. C. & Ellis, P. D. (1999). 67Zn QCPMG solid-state NMR studies of zinc complexes as models for metalloproteins. Journal of the American Chemical Society, 121, 3783-3784.
Hättig, C., Larsen, H., Olsen, J., Jørgensen, P., Koch, H., Fernández, B. & Rizzo, A. (1999). The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2. Journal of Chemical Physics, 111(22), 10099-10107. https://doi.org/10.1063/1.480361
Koch, H., Hättig, C., Larsen, H., Olsen, J., Jørgensen, P., Fernández, B. & Rizzo, A. (1999). The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients. Journal of Chemical Physics, 111(22), Artikel 10108. https://doi.org/10.1063/1.480362
Christiansen, O., Gauss, J., Stanton, J. F. & Jørgensen, P. (1999). The electronic spectrum of pyrrole. Journal of Chemical Physics, 111(2), Artikel 525. https://doi.org/10.1063/1.479332
Untidt, T., Glaser, S. J., Griesinger, C. & Nielsen, N. C. (1999). Unitary bounds; controllability of quantum evolution in NMR spectroscopy. Mol. Phys., 96, 1739-1744.
Hohwy, M., Rasmussen, J. T., Bower, P. V., Jakobsen, H. J. & Nielsen, N. C. (1998). 1H Chemical Shielding Anisotropies from Polycrystalline Powders Using MSHOT-3 Based CRAMPS. Journal of Magnetic Resonance, 133, 374-378.
Larsen, H., Hättig, C., Olsen, J. & Jørgensen, P. (1998). A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH. Chemical Physics Letters, 291(5-6), 536-546. https://doi.org/10.1016/S0009-2614(98)00597-1
Johannsen, M. & Jørgensen, K. A. (1998). Allylic Amination. Chemical Reviews, 98, 1689.
Britz, D. (1998). An error propagation in the numerical literature. BIT Numerical Mathematics, 38, 217-218.
Cavalli, F., Glasius, M., Hjorth, J. L., Rindone, B. & Jensen, N. R. (1998). Atmospheric lifetimes, infrared spectra and degradation products of a series of hydrofluoroethers. Atmospheric Environment, 32, 3767-3773.
Halkier, A., Helgaker, T., Jørgensen, P., Klopper, W., Koch, H., Olsen, J. & Wilson, A. K. (1998). Basis-set convergence in correlated calculations on Ne, N2 , and H2O. Chemical Physics Letters, 286(3-4), 243-252. https://doi.org/10.1016/S0009-2614(98)00111-0
Hohwy, M., Jakobsen, H. J., Edén, M., Levitt, M. H. & Nielsen, N. C. (1998). Broadband dipolar recoupling in the nuclear magnetic resonanceof rotating solids: A compensated C7 pulse sequence. Journal of Chemical Physics, 108(7), 2686-2694.
Yao, S.-L., Johannsen, M., Audrain, H. & Jørgensen, K. A. (1998). Catalytic Asymmetric Hetero-Diels-Alder Reactions of Ketones: Chemzymatic Reactions. Journal of the American Chemical Society, 120, 8599.
Yao, S.-L., Johannsen, M., Hazel, R. G. & Jørgensen, K. A. (1998). Catalytic Enantioselective Aza-Diels-Alder Reactions of Imino Dienophiles. Angewandte Chemie International Edition, 37, 3121.
Hättig, C., Koch, H. & Jørgensen, P. (1998). Comment on "frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?" [J. Chem. Phys. 107, 10823 (1997)]. Journal of Chemical Physics, 109(8), Artikel 3293. https://doi.org/10.1063/1.476512
Hättig, C. & Jørgensen, P. (1998). Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4. Journal of Chemical Physics, 109(7), Artikel 2762. https://doi.org/10.1063/1.476833
Coriani, S., Hättig, C., Jørgensen, P., Rizzo, A. & Ruud, K. (1998). Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, C2H2, and CH4. Journal of Chemical Physics, 109(17), Artikel 7176. https://doi.org/10.1063/1.477399
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon. Journal of Chemical Physics, 108(20), Artikel 8355. https://doi.org/10.1063/1.476262
Hättig, C. & Jørgensen, P. (1998). Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals. Journal of Chemical Physics, 109(21), Artikel 9219. https://doi.org/10.1063/1.477581
Untidt, T., Schulte-Herbrüggen, T., Luy, B., Glaser, S. J., Griesinger, C., Sørensen, O. W. & Nielsen, N. C. (1998). Design of NMR pulse experiments with optimum sensitivity: coherence-order-selective transfer in I2S and I3S spin systems. Molecular Physics, 95, 787-796.
Hättig, C. & Jørgensen, P. (1998). Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory. Theoretical Chemistry Accounts, 100(1), 230-240. https://doi.org/10.1007/s002140050384
Hättig, C. & Jørgensen, P. (1998). Estimate of the experimental static hyperpolarizability of neon based on coupled cluster response calculations. Chemical Physics Letters, 283(1-2), 109-113. https://doi.org/10.1016/S0009-2614(97)01309-2
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory. Chemical Physics Letters, 282(2), 139-146. https://doi.org/10.1016/S0009-2614(97)01227-X
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). High-field QCPMG-MAS NMR of half-integer quadrupolar nuclei with large quadrupole couplings. Molecular Physics, 95, 1185-1195.
Thorhauge, J., Johannsen, M. & Jørgensen, K. A. (1998). Highly Enantioselective Catalytic Hetero-Diels-Alder Reaction with Inverse Electron Demand. Angewandte Chemie International Edition, 37, 2404.
Christiansen, O., Halkier, A., Koch, H., Jørgensen, P. & Helgaker, T. (1998). Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties. Journal of Chemical Physics, 108(7), Artikel 2801. https://doi.org/10.1063/1.475671
Johannsen, M., Yao, S.-L., Graven, A. & Jørgensen, K. A. (1998). Metal-catalyzed Asymmetric Hetero-Diels-Alder Reactions of Unactivated Dienes with Glyoxylates. Pure Appl. Chem., 70, 1117.
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). Molecular dynamics from 2H Quadrupolar Carr-Purcell-Meiboom-Gill solid-state NMR spectroscopy . Chemical Physics Letters, 292, 467-473.
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals. Journal of Chemical Physics, 108(20), Artikel 8331. https://doi.org/10.1063/1.476261
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). QCPMG-MAS NMR of Half-Integer Quadrupolar Nuclei. Journal of Magnetic Resonance, 131, 144-147.
Christiansen, O., Jørgensen, P. & Hättig, C. (1998). Response functions from fourier component variational perturbation theory applied to a time-averaged quasienergy. International Journal of Quantum Chemistry, 68(1), 1-52. https://doi.org/10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z

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Revideret 08.05.2026
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Institut for Kemi