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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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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

Bilde, M. & Hansen, A. E. (1997). Ab initio study of the Pauling-London-Pople (ring current) effect: LORG calculation and analysis of the NMR shielding tensors in a Sondheimer aromatic annulene and a non-aromatic analogue. Molecular Physics, (Vol. 92, No. 2), 237-250.

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), Article 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), Article 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.

Jensen, F. (1997). Conformations of glycolic acid. Acta Chemica Scandinavica, 51(4), 439-441.

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

Ferapontova, E. E. & Fedorovich, N. V. (1997). Effect of organic cations adsorbtion on the anions electroreduction rate. Vestnik Moskovskogo Universiteta Seriya 2 Khimiya, 38(5), 326-331.

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 and Advances, 53(3), 376-387. https://doi.org/10.1107/S0108767397000792

Greer, A., Chen, M.-F., Jensen, F. & Clennan, E. L. (1997). Experimental and ab Initio Computational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives. Journal of American Chemical Society, 119, 4380-4387. https://doi.org/10.1021/ja964295l

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), Article 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

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), Article 1847. https://doi.org/10.1063/1.473324

Glad, S. S. & Jensen, F. (1997). Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems. Journal of Organic Chemistry, 62(2), 253-260. https://doi.org/10.1021/jo9618379

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.

Nicolaides, A., Smith, D. M., Jensen, F. & Radom, L. (1997). Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation. Journal of the American Chemical Society, 119(34), 8083-8088. https://doi.org/10.1021/ja970808s

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), Article 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), Article 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), Article 6430. https://doi.org/10.1063/1.473634

Glad, S. S. & Jensen, F. (1997). Transition State Looseness and α-Secondary Kinetic Isotope Effects. Journal of American Chemical Society, 119, 227-232.

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.

Glad, S. S. & Jensen, F. (1996). Basis set and correlation effects on transition state geometries and kinetic isotope effects. Journal of Physical Chemistry, 100(42), 16892-16898. https://doi.org/10.1021/jp961559h

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

Scurlock, R. D., Wang, B. & Ogilby, P. R. (1996). Chemical reactivity of singlet sigma oxygen (b1∑g +) in solution. Journal of the American Chemical Society, 118(2), 388-392. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0007913368&partnerID=40&md5=c3386eaa9f6e6a17b593b5be47df7c64

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

Thøgersen, J., Steele, L. D., Scheer, M., Brodie, C. A. & Haugen, H. K. (1996). Electron affinities of Si, Ge, Sn and Pt by tunable laser photodetachment studies. Journal of Physics B: Atomic, Molecular and Optical Physics, 29(7), 1323-1330. https://doi.org/10.1088/0953-4075/29/7/013

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

Ogilby, P. R., Kristiansen, M., Martire, D. O., Scurlock, R. D., Taylor, V. L. & Clough, R. L. (1996). Formation and Removal of Singlet (a1Δg) Oxygen in Bulk Polymers: Events That May Influence Photodegradation. Advances in Chemistry Series, 249, 113–126. https://doi.org/10.1021/ba-1996-0249.ch008

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), Article 8007. https://doi.org/10.1063/1.471518

Bondensgård, K. & Jensen, F. (1996). Gradient extremal bifurcation and turning points: An application to the HCO potential energy surface. Journal of Chemical Physics, 104(20), 8025-8031. https://doi.org/10.1063/1.471495

Nielsen, P. A., Glad, S. S. & Jensen, F. (1996). Influence of substituents on kinetic isotope effects. Journal of the American Chemical Society, 118(43), 10577-10583. https://doi.org/10.1021/ja961501g

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

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.

Displaying results 5001 to 5050 out of 5242

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Department of Chemistry