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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Nielsen, N. C. & Sørensen, O. W. (1995). Conditional Bounds on Polarization Transfer. Journal of Magnetic Resonance, 114, 24-31.
Nielsen, N. C., Thøgersen, H. & Sørensen, O. W. (1995). Doubling the Sensitivity of INADEQUATE for a I3a I3Tracing Out the Carbon Skeleton of Moleculesby NMR. Journal of the American Chemical Society, 117, 11365-11366.
Rizzo, A., Helgaker, T., Ruud, K., Barszczewicz, A., Jaszuński, M. & Jørgensen, P. (1995). Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O. The Journal of Chemical Physics, 102(22), Artikel 8953. https://doi.org/10.1063/1.468949
Fernandez, B. & Jørgensen, P. (1995). Evaluation of hyperfine coupling tensors of the BeH and BeF radicals. Chemical Physics Letters, 232(5-6), 463-471. https://doi.org/10.1016/0009-2614(94)01394-B
Koch, H., Christiansen, O., Jørgensen, P. & Olsen, J. (1995). Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models. Chemical Physics Letters, 244(1-2), 75-82. https://doi.org/10.1016/0009-2614(95)00914-P
Larsen, F. H., Christensen, P. D., Jakobsen, H. J. & Nielsen, N. C. (1995). Improving RF Field Homogeneity in Solid-State MAS NMR Using a Loop-Gap Resonator. Journal of Magnetic Resonance, 115(2), 283-286.
Jaszuński, M., Jørgensen, P. & Rizzo, A. (1995). MCSCF calculation of response properties of Argon. Theoretica Chimica Acta, 90(5-6), 291-306. https://doi.org/10.1007/BF01113537
Johannsen, M. & Jørgensen, K. A. (1995). Mechanistic aspects of Iron Catalyzed Allylic Amination. J. Org. Chem., 60, 5979.
Gu, D., Wogensen, L., Calcutt, N. A., Xia, C., Zhu, S., Merlie, J. P., Fox, H. S., Lindstrom, J., Powell, H. C. & Sarvetnick, N. (1995). Myasthenia gravis-like syndrome induced by expression of interferon gamma in the neuromuscular junction. Journal of Experimental Medicine, 181(2), 547-57. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2191877/pdf
Jaszuński, M., Szymański, S., Christiansen, O., Jørgensen, P., Helgaker, T. & Ruud, K. (1995). NMR properties of N3-. A comparison of theory and experiment. Chemical Physics Letters, 243(1-2), 144-150. https://doi.org/10.1016/0009-2614(95)00806-F
Barszczewicz, A., Helgaker, T., Jaszunski, M., Jorgensen, P. & Ruud, K. (1995). NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules. Journal of Magnetic Resonance, Series A, 114(2), 212-218. https://doi.org/10.1006/jmra.1995.1128
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods and typical problems involving mixed boundary conditions. Computers & Chemistry, 19(2), 121-136. https://doi.org/10.1016/0097-8485(94)00054-I
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of finite difference algorithms for electrochemical kinetic simulations. Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods, extended to the 3- and 4-point gradient approximation at the electrodes. Computers & Chemistry, 19(4), 351-355. https://doi.org/10.1016/0097-8485(95)00056-X
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of the Saul'yev finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis for an example problem involving mixed boundary conditions. Computers & Chemistry, 19(4), 357-370. https://doi.org/10.1016/0097-8485(95)00047-V
Olsen, J., Bak, K. L., Ruud, K., Helgaker, T. & Jørgensen, P. (1995). Orbital connections for perturbation-dependent basis sets. Theoretica Chimica Acta, 90(5-6), 421-439. https://doi.org/10.1007/BF01113545
Christiansen, O., Koch, H. & Jørgensen, P. (1995). Response functions in the CC3 iterative triple excitation model. The Journal of Chemical Physics, 103(17), Artikel 7429. https://doi.org/10.1063/1.470315
Jaszuński, M., Helgaker, T., Ruud, K., Jørgensen, P., Bak, K. L. & Koch, H. (1995). SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4. Molecular Physics, 85(3), 671-673. https://doi.org/10.1080/00268979500101381
Mikkelsen, K. V., Luo, Y., Ågren, H. & Jørgensen, P. (1995). Sign change of hyperpolarizabilities of solvated water. The Journal of Chemical Physics, 102(23), Artikel 9362. https://doi.org/10.1063/1.468803
Christiansen, O., Koch, H. & Jørgensen, P. (1995). The second-order approximate coupled cluster singles and doubles model CC2. Chemical Physics Letters, 243(5-6), 409-418. https://doi.org/10.1016/0009-2614(95)00841-Q
Thrane, L., Jacobsen, R. H., Uhd Jepsen, P. & Keiding, S. R. (1995). THz reflection spectroscopy of liquid water. Chemical Physics Letters, 240(4), 330-333. https://doi.org/10.1016/0009-2614(95)00543-D
Ruud, K., Helgaker, T., Jørgensen, P. & Bak, K. L. (1994). An ab initio nuclear magnetic resonance spectrum of vinyllithium. Chemical Physics Letters, 226(1-2), 1-10. https://doi.org/10.1016/0009-2614(94)00705-5
Bak, K. L., Jørgensen, P., Helgaker, T. & Ruud, K. (1994). Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals. Faraday Discussions, 99, 121-129. https://doi.org/10.1039/FD9949900121
Koch, H., Kobayashi, R., De Merás, A. S. & Jørgensen, P. (1994). Calculation of size-intensive transition moments from the coupled cluster singles and doubles linear response function. The Journal of Chemical Physics, 100(6), 4393-4400. https://doi.org/10.1063/1.466321
Johannsen, M. & Jørgensen, K. A. (1994). Iron-Catalyzed Allylic Amination. J. Org. Chem., 59, 214.
Jaszunski, M., Helgaker, T., Ruud, K., Bak, K. L. & Jørgensen, P. (1994). MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals. Chemical Physics Letters, 220(3-5), 154-160. https://doi.org/10.1016/0009-2614(94)00163-4
Wogensen, L., Molony, L., Gu, D., Krahl, T., Zhu, S. & Sarvetnick, N. (1994). Postnatal anti-interferon-gamma treatment prevents pancreatic inflammation in transgenic mice with beta-cell expression of interferon-gamma. Journal of Interferon Research, 14(3), 111-6.
Britz, D. & Østerby, O. (1994). Some Numerical Investigations of the Stability of Electrochemical Digital Simulation, Particularly as affected by First-Order Homogeneous Reactions. Journal of Electroanalytical Chemistry, 368(1-2), 143-147. https://doi.org/10.1016/0022-0728(93)03085-4
Britz, D. & Bieniasz, L. K. (1993). Efficiency of electrochemical kinetic simulations by orthogonal collocation and finite difference methods. Acta Chemica Scandinavica, 47, 757-767.
Britz, D. (1993). Electrochemical digital simulation: incorporation of the Crank-Nicolson scheme and n-point boundary expression into the Rudolph algorithm. Journal of Electroanalytical Chemistry, 352, 17-28.
Britz, D. & Bieniasz, L. K. (1993). Electrochemical kinetic simulations of mixed diffusion/homogeneous reaction problems by the Saul'yev finite difference algorithms. Analytica Chimica Acta, 278, 59-70.
Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A. (1993). Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism. The Journal of Chemical Physics, 98(11), 8873-8887. https://doi.org/10.1063/1.464445
Ruud, K., Helgaker, T., Bak, K. L., Jørgensen, P. & Jensen, H. J. A. (1993). Hartree-Fock limit magnetizabilities from London orbitals. The Journal of Chemical Physics, 99(5), 3847-3859. https://doi.org/10.1063/1.466131
Jaszunski, M., Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A. (1993). Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene. Chemical Physics Letters, 204(5-6), 608-610. https://doi.org/10.1016/0009-2614(93)89212-Z
Ogilby, P. R., Kristiansen, M., Martire, D. O., Scurlock, R. D., Taylor, V. L. & Clough, R. L. (1993). The Formation and Removal of Singlet (1Δg) Oxygen in Solid Organic Polymers: Events that May Influence Polymer Photodegradation. Polymer Preprints, 34(2), 133-134.
Britz, D. & Balslev, H. (1992). Direct digital simulation of the steady-state limiting current at a rotating disk electrode for a complex mechanism. Acta Chemica Scandinavica, 46, 949-955.
Clough, R. L., Taylor, V. L., Dillon, M. P., Kristiansen, M. & Ogilby, P. R. (1992). Photophysics and Photochemistry of Singlet Oxygen in Macromolecular Matrices. Polymer Preprints, 33(1), 887-888.
Britz, D. & Folmer Nielsen, M. (1991). Accuracy contours in (nt,lambda) space in electrochemical digital simulations. Collection of Czechoslovak Chemical Communications, 56, 20-41.
Britz, D. (1991). Comment on: "Statistical analysis of electrochemcial adsorption data in the weighted least squares fitting and selection of the proper adsorption isotherm". Polish Journal of Chemistry, 65, 137-138.
Britz, D. & Jensen, M. (1991). Comparison of some methods of calculation of corrosion parameters from discretely sampled polarisation curves. Corrosion Science, 32, 285-302.
Britz, D. & Ruzic, I. (1991). Consistency proof of the sequential algorithm for the digital simulation of systems involving first-order homogeneous kinetics. Acta Chemica Scandinavica, 45, 1087-1089.
Britz, D. (1991). Parameter correlations in cold fusion measurements. Journal of Radionuclear Chemistry Letters, 155, 377-382.
Britz, D. & Jensen, M. (1990). A linearized least-squares method of calculation of corrosion parameters. Corrosion, 46, 111-114.
Britz, D. (1990). Cold fusion: an historical parallel. Centaurus, 33, 368-372.
Britz, D., Divisek, J. & Jung, R. (1990). Potential distribution and electrode stability in a bipolar electrolysis cell. Journal of Applied Electrochemistry, 20, 186-195.
Britz, D. & Antonia, R. A. (1990). Structure of large-scale vorticity in a turbulent far wake. Journal of Fluid Mechanics, 218, 463-482.
Britz, D., Marques da Silva, B., Avaca, L. A. & Gonzales, E. R. (1990). The Saul'yev method of digital simulation under derivative boundary conditions. Analytica Chimica Acta, 239, 87-93.
Britz, D. & Antonia, R. A. (1989). Phase-averaging in the turbulent far-wake. Experiments in Fluids, 7, 138-142.
Schiøtt, B. & Jørgensen, K. A. (1989). Studies of the oxidative addition of some substrates containing carbon-heteroatom bonds to some tungsten and platinum complexes. Dalton Transactions , 1989(11), 2099-2107. https://doi.org/10.1039/DT9890002099
Britz, D. (1988). Electrochemical digital simulation by Runge-Kutta integration. Journal of Electroanalytical Chemistry, 240, 17-26.
Britz, D., Heinze, J., Mortensen, J. & Störzbach, M. (1988). Implicit calculation of boundary values in digital simulation applied to several types of electrochemcial experiment. Journal of Electroanalytical Chemistry, 240, 27-43.

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Institut for Kemi