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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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Britz, D. & Green, T. (1996). Kinetics of the deuterium and hydrogen evolution reactions at palladium in alkaline solution. Journal of Electroanalytical Chemistry, 412, 59-66.

Christiansen, O., Koch, H., Halkier, A., Jørgensen, P., Helgaker, T. & De Merás, A. S. (1996). Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene. Journal of Chemical Physics, 105(16), Artikel 6921. https://doi.org/10.1063/1.471985

Christiansen, O., Olsen, J., Jørgensen, P., Koch, H. & Malmqvist, P.-A. (1996). On the inherent divergence in the Møller-Plesset series. The neon atom - A test case. Chemical Physics Letters, 261(3), 369-378. https://doi.org/10.1016/0009-2614(96)00974-8

Christiansen, O., Koch, H. & Jørgensen, P. (1996). Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies. Journal of Chemical Physics, 105(4), Artikel 1451. https://doi.org/10.1063/1.472007

Jacobsen, R. H., Uhd Jepsen, P., Keiding, S. R., Larsen, B. H. & Holst, T. (1996). Photoconductive sampling of subpicosecond pulses using mutual inductive coupling in coplanar transmission lines. Journal of Applied Physics, 80(7), 4214-4216. https://doi.org/10.1063/1.363298

Britz, D. (1996). Recent advances in electrochemical digital simulation. Studia Universitatis "Babes-Bolyai". Mathematica, 41, 31-46.

Johannsen, M. & Jørgensen, K. A. (1996). Solvent Effects in Asymmetric Hetero Diels-Alder and Ene Reactions. Tetrahedron, 52, 7321.

Olsen, J., Christiansen, O., Koch, H. & Jørgensen, P. (1996). Surprising cases of divergent behavior in Møller-Plesset perturbation theory. Journal of Chemical Physics, 105(12), Artikel 5082. https://doi.org/10.1063/1.472352

Koch, H., Jørgensen, P. & Helgaker, T. (1996). The molecular structure of ferrocene. Journal of Chemical Physics, 104(23), Artikel 9528. https://doi.org/10.1063/1.471695

Fernández, B., Christiansen, O., Bludsky, O., Jørgensen, P. & Mikkelsen, K. V. (1996). Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and CIO₂ radicals in different solvents. Journal of Chemical Physics, 104(2), Artikel 629. https://doi.org/10.1063/1.470858

Nielsen, N. C. & Sørensen, O. W. (1996). The Tolerance to J Mismatch and the Symmetry Properties of INADEQUATE CR. Journal of Magnetic Resonance, 123, 135-139.

Mittleman, D. M., Jacobsen, R. H. & Nuss, M. C. (1996). T-ray imaging. IEEE Journal of Selected Topics in Quantum Electronics, 2(3), 679-692. https://doi.org/10.1109/2944.571768

Britz, D., Raj Andersen, N. P. & Holst-Hansen, P. (1996). Using the electrochemical quartz crystal microbalance as stripping detector. Analytica Chimica Acta, 329, 253-256.

Sattler, M., Schleucher, J., Schedledtzky, O., Glaser, S. J., Griesinger, C., Nielsen, N. C. & Sørensen, O. W. (1996). α&β HSQC, an HSQC-Type Experiment with Improved Resolution for I₂S Groups. Journal of Magnetic Resonance, 119(2), 171-179.

Bak, K. L., Hansen, A. E., Ruud, K., Helgaker, T., Olsen, J. & Jørgensen, P. (1995). Ab initio calculation of electronic circular dichroism for trans-cyclooctene using London atomic orbitals. Theoretica Chimica Acta, 90(5-6), 441-458. https://doi.org/10.1007/BF01113546

Bak, K. L., Bludský, O. & Jørgensen, P. (1995). Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane. The Journal of Chemical Physics, 103(24), Artikel 10548. https://doi.org/10.1063/1.469838

Bludský, O., Bak, K. L., Jørgensen, P. & Špirko, V. (1995). Ab initio calculations of anharmonic vibrational transition intensities of trans-2,3-dideuteriooxirane. The Journal of Chemical Physics, 103(23), Artikel 10110. https://doi.org/10.1063/1.470687

Ruud, K., Helgaker, T., Bak, K. L., Jørgensen, P. & Olsen, J. (1995). Accurate magnetizabilities of the isoelectronic series BeH^-, BH, and CH⁺. The MCSCF-GIAO approach. Chemical Physics, 195(1-3), 157-169. https://doi.org/10.1016/0301-0104(95)00052-P

Nielsen, N. C., Christensen, P. D., Langer, V., Thomsen, J. K., Nielsen, S., Sørensen, O. W. & Jakobsen, H. J. (1995). A flat-coil NMR probe with hydration control of oriented phospholipid bilayer samples. Journal of Biomolecular N M R, 5(3), 311-314.

Sundholm, D., Olsen, J. & Jørgensen, P. (1995). A multiconfiguration self-consistent-field response study of one- and two-photon dipole transitions between the X ¹Σ⁺ and A ¹Π states of CO. The Journal of Chemical Physics, 102(10), Artikel 4143. https://doi.org/10.1063/1.468542

Johannsen, M. & Jørgensen, K. A. (1995). Asymmetric Hetero Diels-Alder Reactions and Ene Reactions Catalyzed by Chiral Copper (II) Complexes. J. Org. Chem., 60, 5757.

Britz, D. & Holst-Hansen, P. (1995). Can current fluctuations account for the excess heat claims of Fleischmann and Pons? Journal of Electroanalytical Chemistry, 388, 11-16.

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.

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Institut for Kemi