Institut for Kemi

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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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Jensen, F. (1996). The magnitude of intramolecular basis set superposition error. Chemical Physics Letters, 261(6), 633-636. https://doi.org/10.1016/0009-2614(96)01033-0
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.
Thøgersen, J., Scheer, M., Steele, L. D., Haugen, H. K. & Wijesundera, W. P. (1996). Two-photon detachment of negative ions via magnetic dipole transitions. Physical Review Letters, 76(16), 2870-2873. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000265082&partnerID=40&md5=9810403afd5647fb5d9669cdc15183f3
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
Wang, B. & Ogilby, P. R. (1995). Activation barriers for oxygen diffusion in polystyrene and polycarbonate glasses: Effects of codissolved argon, helium, and nitrogen. Can. J. Chem., 73, 1831-1840.
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.
Jensen, F. (1995). A theoretical study of the allene effect in [1,n] sigmatropic hydrogen shifts. Journal of the American Chemical Society, 117(28), 7487-7492. https://doi.org/10.1021/ja00133a021
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.
Nielsen, N. C. & Sørensen, O. W. (1995). Conditional Bounds on Polarization Transfer. Journal of Magnetic Resonance, 114, 24-31.
Nielsen, N. C., Thøgersen, H. & Sørensen, O. W. (1995). Doubling the Sensitivity of INADEQUATE for a I3a I3Tracing Out the Carbon Skeleton of Moleculesby NMR. Journal of the American Chemical Society, 117, 11365-11366.
Scurlock, R. D., Nonell, S., Braslavsky, S. E. & Ogilby, P. R. (1995). Effect of solvent on the radiative decay of singlet molecular oxygen (a1Δg). Journal of Physical Chemistry, 99(11), 3521-3526. https://www.scopus.com/inward/record.uri?eid=2-s2.0-33744835264&partnerID=40&md5=ce7bfc4fa88e820fe1a8fb43af50f2b7
Rizzo, A., Helgaker, T., Ruud, K., Barszczewicz, A., Jaszuński, M. & Jørgensen, P. (1995). Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O. The Journal of Chemical Physics, 102(22), Artikel 8953. https://doi.org/10.1063/1.468949
Fernandez, B. & Jørgensen, P. (1995). Evaluation of hyperfine coupling tensors of the BeH and BeF radicals. Chemical Physics Letters, 232(5-6), 463-471. https://doi.org/10.1016/0009-2614(94)01394-B
Koch, H., Christiansen, O., Jørgensen, P. & Olsen, J. (1995). Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models. Chemical Physics Letters, 244(1-2), 75-82. https://doi.org/10.1016/0009-2614(95)00914-P
Scurlock, R. D. & Ogilby, P. R. (1995). Excited-state charge-transfer complexes formed between C60 and substituted naphthalenes. Journal of Photochemistry and Photobiology, A: Chemistry, 91(1), 21-25. https://doi.org/10.1016/1010-6030(95)04123-W
Wang, B. & Ogilby, P. R. (1995). Fraction of excited-state oxygen formed as b 1Σg + in solution-phase-photosensitized reactions II. Effects of sensitizer substituent. Journal of Photochemistry and Photobiology, A: Chemistry, 90(2-3), 85-89. https://doi.org/10.1016/1010-6030(95)04076-R
Larsen, F. H., Christensen, P. D., Jakobsen, H. J. & Nielsen, N. C. (1995). Improving RF Field Homogeneity in Solid-State MAS NMR Using a Loop-Gap Resonator. Journal of Magnetic Resonance, 115(2), 283-286.
Jensen, F. (1995). Locating transition structures by mode following. A comparison of six methods on the Ar Lennard-Jones potential. Journal of Chemical Physics, 102(17), 6706-6718. https://doi.org/10.1063/1.469144
Jaszuński, M., Jørgensen, P. & Rizzo, A. (1995). MCSCF calculation of response properties of Argon. Theoretica chimica acta, 90(5-6), 291-306. https://doi.org/10.1007/BF01113537
Johannsen, M. & Jørgensen, K. A. (1995). Mechanistic aspects of Iron Catalyzed Allylic Amination. J. Org. Chem., 60, 5979.
Jaszuński, M., Szymański, S., Christiansen, O., Jørgensen, P., Helgaker, T. & Ruud, K. (1995). NMR properties of N3-. A comparison of theory and experiment. Chemical Physics Letters, 243(1-2), 144-150. https://doi.org/10.1016/0009-2614(95)00806-F
Barszczewicz, A., Helgaker, T., Jaszunski, M., Jorgensen, P. & Ruud, K. (1995). NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules. Journal of Magnetic Resonance, Series A, 114(2), 212-218. https://doi.org/10.1006/jmra.1995.1128
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods and typical problems involving mixed boundary conditions. Computers & Chemistry, 19(2), 121-136. https://doi.org/10.1016/0097-8485(94)00054-I
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of finite difference algorithms for electrochemical kinetic simulations. Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods, extended to the 3- and 4-point gradient approximation at the electrodes. Computers & Chemistry, 19(4), 351-355. https://doi.org/10.1016/0097-8485(95)00056-X
Bieniasz, L. K., Østerby, O. & Britz, D. (1995). Numerical stability of the Saul'yev finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis for an example problem involving mixed boundary conditions. Computers & Chemistry, 19(4), 357-370. https://doi.org/10.1016/0097-8485(95)00047-V
Olsen, J., Bak, K. L., Ruud, K., Helgaker, T. & Jørgensen, P. (1995). Orbital connections for perturbation-dependent basis sets. Theoretica chimica acta, 90(5-6), 421-439. https://doi.org/10.1007/BF01113545
Medrano, J., Mark, J. E., Jensen, F. & Molnar, F. (1995). Physical Basis for the Small Bandgap Observed in Some Novel Organic Polyradicals. Comp. Pol. Sci., 5, 71-75.
Christiansen, O., Koch, H. & Jørgensen, P. (1995). Response functions in the CC3 iterative triple excitation model. The Journal of Chemical Physics, 103(17), Artikel 7429. https://doi.org/10.1063/1.470315
Jaszuński, M., Helgaker, T., Ruud, K., Jørgensen, P., Bak, K. L. & Koch, H. (1995). SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4. Molecular Physics, 85(3), 671-673. https://doi.org/10.1080/00268979500101381
Mikkelsen, K. V., Luo, Y., Ågren, H. & Jørgensen, P. (1995). Sign change of hyperpolarizabilities of solvated water. The Journal of Chemical Physics, 102(23), Artikel 9362. https://doi.org/10.1063/1.468803
Scurlock, R. D., Wang, B., Ogilby, P. R., Sheats, J. R. & Clough, R. L. (1995). Singlet oxygen as a reactive intermediate in the photodegradation of an electroluminescent polymer. Journal of the American Chemical Society, 117(41), 10194-10202. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0029386208&partnerID=40&md5=b84f93b11aba4be1409f42e0e9f9e10b
Nissum, M., Nielsen, O. F., Jensen, F. & Jensen, P. W. (1995). Surface-Enhanced Raman Spectroscopic Investigation of Thiazole Orange Derivatives Using Visible and Near-Infrared Excitation. Journal of Raman Spectroscopy, 26, 1009-1017. https://doi.org/10.1002/jrs.1250261106
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

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Institut for Kemi