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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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Åstrand, P.-O., Mikkelsen, K. V., Jørgensen, P., Ruud, K. & Helgaker, T. (1998). Solvent effects on nuclear shieldings and spin-spin couplings of hydrogen selenide. Journal of Chemical Physics, 108(6), Artikel 2528. https://doi.org/10.1063/1.475656

Hättig, C., Christiansen, O., Coriani, S. & Jørgensen, P. (1998). Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory. Journal of Chemical Physics, 109(21), Artikel 9237. https://doi.org/10.1063/1.477582

Nielsen, N. C. & Hohwy, M. (1998). Systematic design and evaluation of multiple-pulse experiments in nuclearmagnetic resonance spectroscopy using a semi-continuous Baker-Campbell-Hausdorff expansion. Journal of Chemical Physics, 109, 3780-3791.

Christiansen, O. & Jørgensen, P. (1998). The electronic spectrum of furan. Journal of the American Chemical Society, 120(14), 3423-3430. https://doi.org/10.1021/ja973437o

Johannsen, M., Jørgensen, K. A. & Helmchen, G. (1998). The first Chiral and Highly Lewis Acidic Silyl Cationic Catalyst. Journal of the American Chemical Society, 120, 7637.

Halkier, A., Coriani, S. & Jørgensen, P. (1998). The molecular electric quadrupole moment of N₂. Chemical Physics Letters, 294(4-5), 292-296. https://doi.org/10.1016/S0009-2614(98)00878-1

Britz, D. (1998). Time shift artifacts and start-up protocols with the BDF method in electrochemical digital simulation. Computers & Chemistry, 22, 237-243.

Yao, S.-L., Johannsen, M. & Jørgensen, K. A. (1998). Total Synthesis of (R)-Dihydroactinidiolide and (R)-Actinidiolide using Asymmetric Catalytic Hetero-Diels-Alder Methodology. J. Org. Chem., 63, 118.

Glaser, J. S., Schulte-Herbrüggen, T., Sieveking, M., Schedletzky, O., Nielsen, N. C., Sørensen, O. W. & Griesinger, C. (1998). Unitary Control in Quantum Ensembles: Maximizing Signal Intensity in Coherent Spectroscopy. Science, 280, 421-424.

Vosegaard, T., Massiot, D., Gautier, N. & Jakobsen, H. J. (1997). 71Ga Chemical Shielding and Quadrupole Coupling Tensors of the Garnet Y(3)Ga(5)O(12) from Single-Crystal (71)Ga NMR. Inorganic Chemistry, 36(11), 2446-2450. https://doi.org/10.1021/ic970012u

Hohwy, M., Bower, P., Jakobsen, H. J. & Nielsen, N. C. (1997). A high-order and broadband CRAMPS experiment using z-rotational decoupling . Chemical Physics Letters, 273, 297-303.

Mikkelsen, K. V., Jørgensen, P., Ruud, K. & Helgaker, T. (1997). A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules. Journal of Chemical Physics, 106(3), Artikel 1170. https://doi.org/10.1063/1.473212

Halkier, A., Koch, H., Jørgensen, P., Christiansen, O., Beck Nielsen, I. M. & Helgaker, T. (1997). A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models. Theoretical Chemistry Accounts, 97(1-4), 150-157. https://doi.org/10.1007/s002140050248

Hättig, C., Christiansen, O. & Jørgensen, P. (1997). Cauchy moments and dispersion coefficients using coupled cluster linear response theory. Journal of Chemical Physics, 107(24), Artikel 10592. https://doi.org/10.1063/1.474223

Rasmussen, L. K., Sørensen, E., Petersen, T. E., Nielsen, N. C. & Thomsen, J. K. (1997). Characterization of Phosphate Sites in Native Ovine, Caprine, and Bovine Casein Micelles and Their Caseinomacropeptides: A Solid-State Phosphorus-31 Nuclear Magnetic Resonance and Sequence and Mass Spectrometric Study. Journal of Dairy Science, 80, 607-614.

Christiansen, O., Halkier, A. & Jørgensen, P. (1997). Coupled cluster calculations of the polarizability of furan. Chemical Physics Letters, 281(4-6), 438-444. https://doi.org/10.1016/S0009-2614(97)01258-X

Coriani, S., Hättig, C., Jørgensen, P., Halkier, A. & Rizzo, A. (1997). Coupled cluster calculations of Verdet constants. Chemical Physics Letters, 281(4-6), 445-451. https://doi.org/10.1016/S0009-2614(97)01286-4

Hohwy, M. & Nielsen, N. C. (1997). Elimination of high order terms in multiple pulse nuclear magneticresonance spectroscopy: Application to homonuclear decoupling in solids. Journal of Chemical Physics, 106, 7574-7586.

Iversen, B. B., Jensen, J. L. & Danielsen, J. (1997). Errors in Maximum-Entropy Charge-Density Distributions Obtained from Diffraction Data. Acta Crystallographica Section A: Foundations of Crystallography, 53(3), 376-387. https://doi.org/10.1107/S0108767397000792

Halkier, A., Koch, H., Christiansen, O., Jørgensen, P. & Helgaker, T. (1997). First-order one-electron properties in the integral-direct coupled cluster singles and doubles model. Journal of Chemical Physics, 107(3), Artikel 849. https://doi.org/10.1063/1.474384

Hättig, C., Christiansen, O., Koch, H. & Jørgensen, P. (1997). Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory. Chemical Physics Letters, 269(5-6), 428-434. https://doi.org/10.1016/S0009-2614(97)00311-4

Larsen, B. H., Holst, T., Shen, Y., Freltoft, T., Osbahr, C. J., Jacobsen, R. H. & Keiding, S. R. (1997). Generation and propagation of subpicosecond pulses in a photoconductive GaAs switch integrated onto a gold/YBa/sub 2/Cu/sub 3/O/sub x/ coplanar transmission line structure. I E E E Transactions on Applied Superconductivity, 7(2), 3726-3729. https://doi.org/10.1109/77.622228

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

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Institut for Kemi