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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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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

Glad, S. S. & Jensen, F. (1994). Ab Initio Study of the Nucleophilic Ring Opening of Ethylene Oxide. Connection Between Secondary Isotope Effects and Transition Structures. Journal of the Chemical Society, Perkin Transactions 2, 2, 871-876. https://doi.org/10.1039/P29940000871

Gao, Y., Baca, A. M., Wang, B. & Ogilby, P. R. (1994). Activation barriers for oxygen diffusion in polystyrene and polycarbonate glasses: Effects of low molecular weight additives. Macromolecules, 27(24), 7041-7048. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0028550534&partnerID=40&md5=a53b8845c251dba0b7b4ee8b6871c97e

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

Glad, S. S. & Jensen, F. (1994). Inference of transition state geometries from kinetic isotope effects: An ab initio study of an E2 model system. Journal of the American Chemical Society, 116(20), 9302-9310. https://doi.org/10.1021/ja00099a056

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

Scurlock, R. D., Martire, D. O., Ogilby, P. R., Taylor, V. L. & Clough, R. L. (1994). Quantum yield of photosensitized singlet oxygen (a1Δg) production in solid polystyrene. Macromolecules, 27(17), 4787-4794. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0028483884&partnerID=40&md5=e6fd17fe6e6695598951c01e8c6d30b0

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

Jensen, F. (1994). Transition Structure Modeling by Intersecting Potential Energy Surfaces. Journal of Computational Chemistry, 15, 1199-1216. https://doi.org/10.1002/jcc.540151103

Hansen, T. K., Jorgensen, T., Jensen, F., Thygesen, P. H., Christiansen, K., Hursthouse, M. B., Harman, M. E., Malik, M. A., Girmay, B., Underbill, A. E., Begtrup, M., Kilburn, J. D., Belmore, K., Roepstorff, P. & Becher, J. (1993). Crown ether annelated tetrathiafulvalenes. 2. Journal of Organic Chemistry, 58(6), 1359-1366. https://doi.org/10.1021/jo00058a013

Britz, D. & Bieniasz, L. K. (1993). Efficiency of electrochemical kinetic simulations by orthogonal collocation and finite difference methods. Acta Chemica Scandinavica, 47, 757-767.

Britz, D. (1993). Electrochemical digital simulation: incorporation of the Crank-Nicolson scheme and n-point boundary expression into the Rudolph algorithm. Journal of Electroanalytical Chemistry, 352, 17-28.

Britz, D. & Bieniasz, L. K. (1993). Electrochemical kinetic simulations of mixed diffusion/homogeneous reaction problems by the Saul'yev finite difference algorithms. Analytica Chimica Acta, 278, 59-70.

Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A. (1993). Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism. The Journal of Chemical Physics, 98(11), 8873-8887. https://doi.org/10.1063/1.464445

Ruud, K., Helgaker, T., Bak, K. L., Jørgensen, P. & Jensen, H. J. A. (1993). Hartree-Fock limit magnetizabilities from London orbitals. The Journal of Chemical Physics, 99(5), 3847-3859. https://doi.org/10.1063/1.466131

Nivorozhkin, A. L., Toftlund, H., Stein, P. C. & Jensen, F. (1993). Influence of the Chalcogenocarbonyl Group on the Structure of Heterocyclic Analogues of ß-Tricarbonyl Compounds. Synthesis and Structural Features of Shiff Bases Derived from 3-Formyl-4-Thio(seleno)coumarin. Journal of the Chemical Society, Perkin Transactions 2, 2(12), 2423-2428. https://doi.org/10.1039/P29930002423

Ogilby, P. R. & Sanetra, J. (1993). Magnetic field effects on excited-state oxygen-organic molecule interactions. Journal of Physical Chemistry, 97(18), 4689-4694. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0038031840&partnerID=40&md5=267e53051b88cc4d3c49546367a9e9f9

Jaszunski, M., Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A. (1993). Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene. Chemical Physics Letters, 204(5-6), 608-610. https://doi.org/10.1016/0009-2614(93)89212-Z

Ogilby, P. R., Dillon, M. P., Yuanping Gao, Iu, K. K., Kristiansen, M., Taylor, V. L. & Clough, R. L. (1993). Polymer Characterization Using Singlet Oxygen Phosphorescence as a Spectroscopic Probe. Advances in Chemistry Series, 236, 573-598. https://doi.org/10.1021/ba-1993-0236.ch022

Scurlock, R. D. & Ogilby, P. R. (1993). Production of singlet oxygen (1Δg O2) by 9,10-dicyanoanthracene and acridine: quantum yields in acetonitrile. Journal of Photochemistry and Photobiology, A: Chemistry, 72(1), 1-7. https://doi.org/10.1016/1010-6030(93)85077-L

Wang, B. & Ogilby, P. R. (1993). Quenching of b1g+ Oxygen in Solution. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 97.

Wang, B. & Ogilby, P. R. (1993). Relative fraction of excited-state oxygen formed as b1Σg + in solution-phase photosensitized reactions. Journal of Physical Chemistry, 97(38), 9593-9598. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0001580809&partnerID=40&md5=6c6e72ddbc3410747affc110fc0dc63f

Jensen, F. & Toftlund, H. (1993). Structure and stability of C and BN isomers. Chemical Physics Letters, 201(1-4), 89-96. https://doi.org/10.1016/0009-2614(93)85039-Q

Ogilby, P. R., Kristiansen, M., Martire, D. O., Scurlock, R. D., Taylor, V. L. & Clough, R. L. (1993). The Formation and Removal of Singlet (¹Δ_g) Oxygen in Solid Organic Polymers: Events that May Influence Polymer Photodegradation. Polymer Preprints, 34(2), 133-134.

Jensen, F. (1993). The stability of cage and ring isomers for carbon and boron nitride clusters. Chemical Physics Letters, 209(4), 417-422. https://doi.org/10.1016/0009-2614(93)80040-V

Gao, Y. & Ogilby, P. R. (1992). A new technique to quantify oxygen diffusion in polymer films. Macromolecules, 25(19), 4962-4966. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0026927065&partnerID=40&md5=76262fafe3a7f7fc51a95ea4ff53e934

Jensen, F. (1992). A theoretical study of steric effects in S2 reactions. Chemical Physics Letters, 196(3-4), 368-376. https://doi.org/10.1016/0009-2614(92)85984-I

Britz, D. & Balslev, H. (1992). Direct digital simulation of the steady-state limiting current at a rotating disk electrode for a complex mechanism. Acta Chemica Scandinavica, 46, 949-955.

Jensen, F. (1992). Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling. Journal of the American Chemical Society, 114(5), 1596-1603. https://doi.org/10.1021/ja00031a009

Hansen, T. K., Lakshmikantham, M. V., Cave, M. P., Niziurski-Mann, R. E., Jensen, F. & Becher, J. (1992). New Extended π-Electron Donors. Tetrathiafulvalene Systems with Heterocyclic Spacer Groups. Journal of American Chemical Society, 114, 5035-5039. https://doi.org/10.1021/ja00039a013

Clough, R. L., Taylor, V. L., Dillon, M. P., Kristiansen, M. & Ogilby, P. R. (1992). Photophysics and Photochemistry of Singlet Oxygen in Macromolecular Matrices. Polymer Preprints, 33(1), 887-888.

Ogilby, P. R., Dillon, M. P., Kristiansen, M. & Clough, R. L. (1992). Quenching of singlet oxygen in solid organic polymers. Macromolecules, 25(13), 3399-3405. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0006473436&partnerID=40&md5=1dc011a566f593f0048d8efbc1207979

Jensen, F. (1992). Structure and Stabilities of Glycine and Methyl Glycine Complexes with H+, Li+ and Na+. Journal of American Chemical Society, 114(24), 9533–9537. https://doi.org/10.1021/ja00050a036

Jensen, F. (1992). The Reaction of Organic Sulfides with Singlet Oxygen. A Theoretical Study Including Electron Correlation. Journal of Organic Chemistry, 57(24), 6478–6487. https://doi.org/10.1021/jo00050a022

Britz, D. & Folmer Nielsen, M. (1991). Accuracy contours in (nt,lambda) space in electrochemical digital simulations. Collection of Czechoslovak Chemical Communications, 56, 20-41.

Lehd, M. & Jensen, F. (1991). A General Procedure for Obtaining Wave Functions Obeying the Virial Theorem. Journal of Computational Chemistry, 12(9), 1089-1096. https://doi.org/10.1002/jcc.540120906

Kristiansen, M., Scurlock, R. D., Iu, K.-K. & Ogilby, P. R. (1991). Charge-transfer state and singlet oxygen (1Δg O2) production in photoexcited organic molecule-molecular oxygen complexes. Journal of Physical Chemistry, 95(13), 5190-5197. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000490020&partnerID=40&md5=ef2f9bafa82180c2b4fdd3d0ad7bb5d3

Britz, D. (1991). Comment on: "Statistical analysis of electrochemcial adsorption data in the weighted least squares fitting and selection of the proper adsorption isotherm". Polish Journal of Chemistry, 65, 137-138.

Britz, D. & Jensen, M. (1991). Comparison of some methods of calculation of corrosion parameters from discretely sampled polarisation curves. Corrosion Science, 32, 285-302.

Britz, D. & Ruzic, I. (1991). Consistency proof of the sequential algorithm for the digital simulation of systems involving first-order homogeneous kinetics. Acta Chemica Scandinavica, 45, 1087-1089.

Orfanopoulos, M., Stratakis, M., Elemes, Y. & Jensen, F. (1991). Do Rotational Barriers Dictate the Regioselectivity in the Ene Reaction of Singlet Oxygen and Triazolinediones with Alkenes? Journal of American Chemical Society, 113(8), 3180–3181. https://doi.org/10.1021/ja00008a061

Gooding, E. A., Serak, K. R. & Ogilby, P. R. (1991). Ground-state benzene-oxygen complex. Journal of Physical Chemistry, 95(20), 7868-7871. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000728269&partnerID=40&md5=8ea3b3cfb964309cbde415b2935fe75f

Lehd, M. & Jensen, F. (1991). Improved radical stabilization energies. Journal of Organic Chemistry, 56(2), 884-885. https://doi.org/10.1021/jo00002a078

Britz, D. (1991). Parameter correlations in cold fusion measurements. Journal of Radionuclear Chemistry Letters, 155, 377-382.

Scuseria, G. E., Miller, M. D., Jensen, F. & Geertsen, J. (1991). The dipole moment of carbon monoxide. Journal of Chemical Physics, 94(10), 6660-6663. https://doi.org/10.1063/1.460293

Britz, D. & Jensen, M. (1990). A linearized least-squares method of calculation of corrosion parameters. Corrosion, 46, 111-114.

Lehd, M. & Jensen, F. (1990). AM1 calculations of substituent effects in retro-Diels-Alder reactions. Journal of Organic Chemistry, 55(3), 1034-1040. https://doi.org/10.1021/jo00290a040

Displaying results 5101 to 5150 out of 5242

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Department of Chemistry