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Department of Chemistry

Publications

The Department of Chemistry is one of the most productive departments at Aarhus University. A considerable number of articles are published every year.

Publications from Department of Chemistry

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Jeppesen, J. O., Takimiya, K., Jensen, F. & Becher, J. (1999). Pyrrolo annelated tetrathiafulvalenes: The parent systems. Organic Letters, 1(8), 1291-1294. https://doi.org/10.1021/ol9902428

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. Am. 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.

Jensen, F. (1999). The basis set convergence of the Hartree-Fock energy for H₂. Journal of Chemical Physics, 110(14), 6601-6605. https://doi.org/10.1063/1.478567

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), Article 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), Article 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

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.

Jensen, F. & Koch, H. (1998). C24. Ring or Fullerene? Journal of Chemical Physics, 108, 3213-3217. https://doi.org/10.1063/1.475716

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), Article 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), Article 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), Article 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), Article 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), Article 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

Ferapontova, E. E. & Fedorovich, N. V. (1998). Effect of the tetraalkylammonium cation adsorption on the anion electroreduction. Russian Journal of Electrochemistry, 34(10), 1022-1031.

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

Clennan, E. L., Chen, M.-F., Greer, A. & Jensen, F. (1998). Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids. Journal of Organic Chemistry, 63(10), 3397-3402. https://doi.org/10.1021/jo9800208

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), Article 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), Article 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

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), Article 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), Article 9237. https://doi.org/10.1063/1.477582

Jensen, F. (1998). Stationary points on the HCO potential energy surface. Dependence on theoretical level. Theoretical Chemistry Accounts, 99(5), 295-300. https://doi.org/10.1007/s002140050339

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

Jensen, F., Greer, A. & Clennan, E. L. (1998). The Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism. Journal of American Chemical Society, 4439-4449. https://doi.org/10.1021/ja973782d

Scheer, M., Bilodeau, R. C., Thøgersen, J. & Haugen, H. K. (1998). Threshold photodetachment of Al^-: Electron affinity and fine structure. Physical Review A, 57(3), R1493-R1496. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000694818&partnerID=40&md5=471c3d795c2ab5ef98df03f3e93e7052

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.

Displaying results 4951 to 5000 out of 5242

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Department of Chemistry