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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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Fernández, B., Christiansen, O., Jørgensen, P., Byberg, J., Gauss, J. & Ruud, K. (1997). Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides. Journal of Chemical Physics, 106(5), Artikel 1847. https://doi.org/10.1063/1.473324

Glasius, M., Calogirouy, A., Hjorth, J. & Nielsen, C. J. (1997). Kinetic study of gas-phase reactions of pinonaldehyde and structurally related compunds. International Journal of Chemical Kinetics, 29, 528-533.

Dusold, S., Klaus, E., Sebald, A., Bak, M. & Nielsen, N. C. (1997). Magnitudes and Relative Orientations of Chemical Shielding, Dipolar and J Coupling Tensors for Isolated 31P-31P Spin Pairs Determined by Iterative Fitting of 31P MAS NMR Spectra. Journal of the American Chemical Society, 119, 7121-7129.

Woolard, D. L., Koscica, T., Rhodes, D. L., Cui, H. L., Pastore, R. A., Jensen, J. O., Jensen, J. L., Loerop, W. R., Jacobsen, R. H., Mittleman, D. & Nuss, M. C. (1997). Millimeter wave-induced vibrational modes in DNA as a possible alternative to animal tests to probe for carcinogenic mutations. Journal of Applied Toxicology, 17(4), 243-246. https://doi.org/10.1002/(SICI)1099-1263(199707)17:4<243::AID-JAT436>3.0.CO;2-6

Meissner, A., Moskau, D., Nielsen, N. C. & Sørensen, O. W. (1997). Proton-Detected¹³C-¹³C Double-Quantum Coherence. Journal of Magnetic Resonance, 124(1), 245-249.

Bak, M. & Nielsen, N. C. (1997). Relative orientation of chemical shielding and dipolar coupling tensors: Mixed single- and double-quantum homonuclear rotary resonancenuclear magnetic resonance of rotating solids. Journal of Chemical Physics, 106(18), 7587-7599.

Bak, M. & Nielsen, N. C. (1997). REPULSION, A Novel Approach to Efficient Powder Averaging in Solid-State NMR. Journal of Magnetic Resonance, 125(1), 132-139.

Vosegaard, T., Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1997). Sensitivity-Enhanced Multiple-Quantum MAS NMR of Half-Integer Quadrupolar Nuclei. Journal of the American Chemical Society, 119, 9055-9056.

Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1997). Sensitivity-Enhanced Quadrupolar-Echo NMR of Half-Integer Quadrupolar Nuclei. Magnitudes and Relative Orientation of Chemical Shielding and Quadrupolar Coupling Tensors. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 101, 8597-8606.

Johannsen, M. & Jørgensen, K. A. (1997). Solvent vs. Counterion Acceleration of Enantioselective Carbo and Hetero Diels-Alder Reactions. J. Chem. Soc., Perkin Trans., (2), 1183.

Britz, D. (1997). Stability of the backward differentiation formula (FIRM) applied to electrochemical digital simulation. Computers & Chemistry, 21, 97-108.

Koch, H., Christiansen, O., Jørgensen, P., Sanchez De Merás, A. M. & Helgaker, T. (1997). The CC3 model: An iterative coupled cluster approach including connected triples. Journal of Chemical Physics, 106(5), Artikel 1808. https://doi.org/10.1063/1.473322

Ruud, K., Helgaker, T. & Jørgensen, P. (1997). The effect of correlation on molecular magnetizabilities and rotational g tensors. Journal of Chemical Physics, 107(24), Artikel 10599. https://doi.org/10.1063/1.474174

Bieniasz, L. K., Østerby, O. & Britz, D. (1997). The effect of the discretization of the mixed boundary conditions on the numerical stability of the Crank-Nicolson algorithm of electrochemical kinetic simulations. Computers & Chemistry, 21(6), 391-401. https://doi.org/10.1016/S0097-8485(97)00033-8

Johannsen, M., Yao, S.-L. & Jørgensen, K. A. (1997). The first Highly Enantioselective Catalytic Hetero Diels-Alder Reaction of Ketones. Chemical Communications, 2169.

Helgaker, T., Gauss, J., Jørgensen, P. & Olsen, J. (1997). The prediction of molecular equilibrium structures by the standard electronic wave functions. Journal of Chemical Physics, 106(15), Artikel 6430. https://doi.org/10.1063/1.473634

Yao, S.-L., Johannsen, M. & Jørgensen, K. A. (1997). Zn (II)-Catalyzed Asymmetric Hetero-Diels-Alder Reactions of Conjugated Dienes with Glyoxylates. J. Chem. Soc., Perkin Trans., (1), 2345.

Britz, D. & Antonia, R. A. (1996). A comparison of methods of computing power spectra of LDA signals. Measurement Science and Technology, 7, 1042-1053.

Graven, A., Johannsen, M. & Jørgensen, K. A. (1996). A highly Chemo- and Enantioselective Hetero-Diels-Alder Reaction Catalyzed by Chiral Aluminum Complexes. Chemical Communications, 2373.

Thøgersen, H., Nielsen, N. C. & Sørensen, O. W. (1996). A systematic strategy for design of optimum coherent experiments applied to efficient interconversion of double- and single-quantum coherencesin nuclear magnetic resonance. Journal of Chemical Physics, 105, 3962-3968.

Britz, D. (1996). Brute force digital simulation. Journal of Electroanalytical Chemistry, 406, 15-21.

Jacobsen, R. H., Mittleman, D. M. & Nuss, M. C. (1996). Chemical recognition of gases and gas mixtures with terahertz waves. Optics Letters, 21(24), 2011-2013. https://doi.org/10.1364/OL.21.002011

Kobayashi, R., Amos, R. D., Koch, H. & Jørgensen, P. (1996). Dynamic CCSD polarisabilities of CHF₃ and CHCl₃. Chemical Physics Letters, 253(5-6), 373-376. https://doi.org/10.1016/0009-2614(96)00328-4

Christiansen, O., Koch, H., Jørgensen, P. & Olsen, J. (1996). Excitation energies of H₂O, N₂ and C₂ in full configuration interaction and coupled cluster theory. Chemical Physics Letters, 256(1-2), 185-194. https://doi.org/10.1016/0009-2614(96)00394-6

Olsen, J., Jørgensen, P., Koch, H., Balkova, A. & Bartlett, R. J. (1996). Full Configuration - Interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions. Journal of Chemical Physics, 104(20), Artikel 8007. https://doi.org/10.1063/1.471518

Jepsen, P. U., Jacobsen, R. H. & Keiding, S. R. (1996). Generation and detection of terahertz pulses from biased semiconductor antennas. Optical Society of America. Journal B: Optical Physics, 13(11), 2424-2436. https://doi.org/10.1364/JOSAB.13.002424

Christiansen, O., Koch, H., Jørgensen, P. & Helgaker, T. (1996). Integral direct calculation of CC2 excitation energies: Singlet excited states of benzene. Chemical Physics Letters, 263(3-4), 530-539. https://doi.org/10.1016/S0009-2614(96)01245-6

Jacobsen, R. H., Birkelund, K., Holst, T., Uhd Jepsen, P. & Keiding, S. R. (1996). Interpretation of photocurrent correlation measurements used for ultrafast photoconductive switch characterization. Journal of Applied Physics, 79(5), 2649-2657. https://doi.org/10.1063/1.361135

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.

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Institut for Kemi