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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., Halkier, A., Jørgensen, P., Helgaker, T. & De Merás, A. S. (1996). Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene. Journal of Chemical Physics, 105(16), Article 6921. https://doi.org/10.1063/1.471985

Christiansen, O., Olsen, J., Jørgensen, P., Koch, H. & Malmqvist, P.-A. (1996). On the inherent divergence in the Møller-Plesset series. The neon atom - A test case. Chemical Physics Letters, 261(3), 369-378. https://doi.org/10.1016/0009-2614(96)00974-8

Christiansen, O., Koch, H. & Jørgensen, P. (1996). Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies. Journal of Chemical Physics, 105(4), Article 1451. https://doi.org/10.1063/1.472007

Britz, D. (1996). Recent advances in electrochemical digital simulation. Studia Universitatis "Babes-Bolyai". Mathematica, 41, 31-46.

Greer, A., Jensen, F. & Clennan, E. L. (1996). Ring Strain Effect of the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen. Journal of Organic Chemistry, 61(12), 4107-4110. https://doi.org/10.1021/jo9600114

Johannsen, M. & Jørgensen, K. A. (1996). Solvent Effects in Asymmetric Hetero Diels-Alder and Ene Reactions. Tetrahedron, 52, 7321.

Thøgersen, J., Gill, J. D. & Haugen, H. K. (1996). Stepwise multiphoton excitation of the 4f²5d configuration in Nd³⁺: YLF. Optics Communications, 132(1-2), 83-88. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0030283172&partnerID=40&md5=eac3a828f52e12cdff6d00ebe68e8beb

Olsen, J., Christiansen, O., Koch, H. & Jørgensen, P. (1996). Surprising cases of divergent behavior in Møller-Plesset perturbation theory. Journal of Chemical Physics, 105(12), Article 5082. https://doi.org/10.1063/1.472352

Berkels, R., Bertsch, A., Breitenbach, T., Klaus, W. & Rosen, R. (1996). The calciumantagonist nifedipine stimulates endothelial NO release in therapeutical concentrations. Pharmaceutical and Pharmacological Letters, 6(2), 75-78.

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

Displaying results 5051 to 5100 out of 5242

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Department of Chemistry