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. (2001). Polarization consistent basis sets Principles. Journal of Chemical Physics, 115(20), 9113-9125. https://doi.org/10.1063/1.1413524
Glasius, M., Boel, C., Bruun, N., Easa, L. M., Hornung, P., Klausen, H. S., Klitgaard, K. C., Lindeskov, C., Møller, C. K., Nissen, H., Petersen, A. P. F., Kleefeld, S., Boaretto, E., Hansen, T. S., Heinemeier, J. & Lohse, C. (2001). Relative contribution of biogenic and anthropogenic sources to formic and acetic acids in the atmospheric boundary layer. Journal of Geophysical Research: Atmospheres, 106(D7), 7415–7426. https://doi.org/10.1029/2000JD900676
Nielsen, U. G., Skibsted, J. & Jakobsen, H. J. (2001). Resolving multiple 27Al sites in AlVO4 by 27Al MAS NMR spectroscopy at 21.15 Tesla. Chemical Communications, 2690-2691.
Buller, R., Cohen, H., Jensen, T. R., Kjaer, K., Lahav, M. & Leiserowitz, L. (2001). Self-Assembly of Bolaamphiphiles Forming Alternating Layer Arrangements with Lead and Copper Divalent Ions. Phys. Chem., B105, 11447-11455.
Alonso, C., Kuzmenko, I., Jensen, T. R., Kjaer, K., Lahav, M. & Leiserowitz, L. (2001). Self-Assembly of Crystalline Films of Interdigitated Long-Chain Cholesteryl Esters at the Air-Water Interface. J. Phys. Chem., B105, 8563-8568.
Fyfe, C. A., Skibsted, J. & Schwieger, W. (2001). Solid-State NMR Characterization of the Mineral Searlesite and its Detection in Complex Synthesis Mixtures. Inorg. Chem., 40, 5906-5912.
Mohamed, A. A. & Jensen, F. (2001). Steric effects in SN2 reactions. The influence of microsolvation. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105(13), 3259-3268. https://doi.org/10.1021/jp002802m
Jensen, T. R. & Kjær, K. (2001). Structural Properties and Interactions of Thin Films at the Air-Liquid Interface Explored by Synchrotron X-ray Scattering. I M. D. & M. R. (red.), Studies in Interface Science: Novel Methods to Study Interfacial Layers (Bind 11, s. 205-254). Elsevier Science Publ..
Pedersen, J. S. (2001). Structure factors effects in small-angle scattering from block copolymer micelles and star polymers. Journal of Chemical Physics, 114, 2839-2846.
Blakskjær, P., Pedersen, L. & Skrydstrup, T. (2001). Studies on the C-alkylation and C-allylation of small peptides employing glycyl radical intermediates. J. Chem. Soc. Perkin 1, 910-915.
Odgaard, L., Bak, M., Jakobsen, H. J. & Nielsen, N. C. (2001). 13C chemical shift and 13C-14N dipolar coupling tensors determined by 13C rotary resonance NMR. Journal of Magnetic Resonance, 148, 298-308.
Nielsen, M. & Gothelf, K. V. (2001). Synthesis and Catalytic Properties of p-Acylthio-(phenylacetylene)n Substituted Chiral Manganese Salen Complexes. J. Chem. Soc., Perkin Trans. 1.
Jørgensen, J.-E. & Markvardsen, A. J. (2001). Synthesis and neutron powder diffraction study of Tb2-xBa2+xCu2+yTi2-yO11. Physica B: Condensed Matter, C349, 25-29.
Jensen, H. H. & Bols, M. (2001). Synthesis of D-galacto-1-azafagomine, a potent galactosidase inhibitor. J. Chem. Soc. Perkin 1, 905-909.
Becher, J., Brimert, T., Jeppesen, J. O., Pedersen, J. Z., Zubarev, R., Bjørnholm, T., Reitzel, N., Jensen, T. R., Kjaer, K. & Levillain, E. (2001). Tetrathiafulvaleno-Annelated Prophyrins. Angewandte Chemie International Edition, 40(13), 2497-2500.
Bak, K. L., Gauss, J., Jørgensen, P., Olsen, J., Helgaker, T. & Stanton, J. F. (2001). The Accurate Determination of Molecular Equlibrium Structures. Journal of Chemical Physics, 114, 6548-6556.
Overgaard, J., Schiøtt, B., Larsen, F. K. & Iversen, B. B. (2001). The Charge Density Distribution in a Model Compound of the Catalytic Triad in Serine Proteases. Chemistry: A European Journal, 17, 3756-3767.
Poulsen, T. D., Kongsted, J., Osted, A., Ogilby, P. R. & Mikkelsen, K. V. (2001). The Combined Multiconfigurational Self-Consistent-Field/Molecular Mechanics Wave Function Approach. Journal of Chemical Physics, 115, 2393-2400.
Knudsen, K. R., Risgaard, T., Nishiwaki, N., Gothelf, K. V. & Jørgensen, K. A. (2001). The First Catalytic Asymmetric Aza-Henry Reaction of Nitronates with Imines - A Novel Approach to Optically Active β-Nitro-α-Amino Acid- and α,β-Diamino Acid Derivatives. Journal of the American Chemical Society, 123.
Gerstenberg, M. C. & Pedersen, J. S. (2001). The Surface-Induced Ordering of Triblock Copolymer Micelles at the Solid-Liquid Interface. 2. Modeling. Langmuir, 17(22), 7040-7046.
Andersen, L. K. & Ogilby, P. R. (2001). Time-Resolved Detection of Singlet Oxygen in a Transmission Microscope. Photochemistry and Photobiology, 73, 489-492.
Ogilby, P. R., Andersen, L. K., Dam, N., Frederiksen, P. K., Jørgensen, M. & Poulsen, L. (2001). Time-Resolved Singlet Oxygen Microscopes: Monitoring a Key Degradation Intermediate with Spatial Resolution. Polymer Preprints, 42, 407-408.
Larsen, H., Hald, K., Olsen, J. & Jørgensen, P. (2001). Triplet excitation energies in full configuration interaction and coupled-cluster theory. Journal of Chemical Physics, 115, 3015-3020.
Frederiksen, P. K., Jørgensen, M. & Ogilby, P. R. (2001). Two-Photon Photosensitized Production of Singlet Oxygen. Journal of the American Chemical Society, 123, 1215-1221.
Poulsen, T. D., Frederiksen, P. K., Jørgensen, M., Mikkelsen, K. V. & Ogilby, P. R. (2001). Two-Photon Singlet Oxygen Sensitizers: Quantifying, Modeling, and Optimizing the Two-Photon Absorption Cross Section. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 11488-11495.
Strutwolf, J. & Britz, D. (2001). Use of high-order spatial discretisations in electrochemical digital simulations. 2. Combination with the extrapolation algorithm. Computers & Chemistry, 25, 511.
Thomsen, C. L., Thøgersen, J. & Keiding, S. R. (2001). Vibrational relaxation of aqueous CS2. Journal of Chemical Physics, 114, 4099-4106.
Thøgersen, J., Borowiec, A., Haugen, H. K., McNeill, F. E. & Stronach, I. M. (2001). X-ray emission from femtosecond laser micromachining. Applied Physics A: Materials Science & Processing, 73(3), 361-363. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0034837977&partnerID=40&md5=fb79938eedcdcc51feeb2b33a1118876
Bak, K. L., Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2000). Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations. Journal of Chemical Physics, 112(21), Artikel 9229. https://doi.org/10.1063/1.481544
Untidt, T. S. & Nielsen, N. C. (2000). Analytical unitary bounds on quantum dynamics: Design of optimum NMR experiments in two-spin-1/2 systems. Journal of Chemical Physics, 113, 8464-8471.
Jensen, T. R., Hazell, R. G., Vosegaard, T. & Jakobsen, H. J. (2000). A new rubidium zinc hydrogenphosphate, Rb2Zn2(HPO4)3: Synthesis, crystal structure, and 31P single-crystal NMR. Inorg. Chem., 39, 2026-2032.
Glasius, M., Lahaniati, M., Di Bella, B., Jensen, N. R., Hjorth, J. L., Kotzias, D. & Larsen, B. R. (2000). Carboxylic acids in secondary aerosols from oxidation of cyclic monoterpenes by ozone. Environmental Science & Technology, 34(6), 1001-1010.
Coriani, S., Halkier, A., Jørgensen, P., Gauss, J., Christiansen, O. & Rizzo, A. (2000). Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities. Journal of Chemical Physics, 113(5), Artikel 1688. https://doi.org/10.1063/1.481970
Bak, K. L., Jørgensen, P., Olsen, J., Helgaker, T. & Gauss, J. (2000). Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies. Chemical Physics Letters, 317(1-2), 116-122. https://doi.org/10.1016/S0009-2614(99)01315-9
Helgaker, T., Larsen, H., Olsen, J. & Jørgensen, P. (2000). Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Sham theories. Chemical Physics Letters, 327(5-6), 397-403. https://doi.org/10.1016/S0009-2614(00)00814-9
Olsen, J., Jørgensen, P., Helgaker, T. & Christiansen, O. (2000). Divergence in Møller-Plesset theory: A simple explanation based on a two-state model. Journal of Chemical Physics, 112(22), Artikel 9736. https://doi.org/10.1063/1.481611
Bunkenborg, J., Nielsen, N. C. & Sørensen, O. W. (2000). Doubling the sensitivity of natural abundance 13C-13C INADEQUATE with off-resonance compensation. Magn. Reson. Chem., 38, 58-61.
Bentien, A., Palmqvist, A. E. C., Bryan, J. D., Latturner, S., Stucky, G. D., Furenlid, L. & Iversen, B. B. (2000). Experimental Charge Densities of Semiconducting Cage Structures Containing Alkaline Earth Guest Atoms. Angewandte Chemie International Edition, 39(20), 3613-3616. https://doi.org/10.1002/1521-3773(20001016)
Larsen, H., Olsen, J., Jørgensen, P. & Christiansen, O. (2000). Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2. Journal of Chemical Physics, 113(16), Artikel 6677. https://doi.org/10.1063/1.1311294, https://doi.org/10.1063/1.1373429
Coriani, S., Hättig, C., Jørgensen, P. & Helgaker, T. (2000). Gauge-origin independent magneto-optical activity within coupled cluster response theory. Journal of Chemical Physics, 113(9), Artikel 3561. https://doi.org/10.1063/1.1287833
Larsen, H., Jørgensen, P., Olsen, J. & Helgaker, T. (2000). Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory. Journal of Chemical Physics, 113(20), Artikel 8908. https://doi.org/10.1063/1.1318745
Priemé, A., Knudsen, T. B., Glasius, M. & Christensen, S. (2000). Herbivory by the weevil, Strophosoma melanogrammum, causes several-fold increase in emission of monoterpenes from young Norway spruce (Picea abies). Atmospheric Environment, 34, 711-718.
Britz, D. (2000). Higher-order spatial discretisations in electrochemical digital simulation. 1. Combination with the BDF algorithm. Computers & Chemistry, 24, 673-684.
Frøsig, L., Nielsen, O. J., Bilde, M., Wallington, T. J., Orlando, J. J. & Tyndall, G. S. (2000). Kinetics and Mechanisms of the Reaction of CI Atoms with Nitrobenzene. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, (104), 11328-11331.
Hald, K., Hättig, C., Yeager, D. L. & Jørgensen, P. (2000). Linear response CC2 triplet excitation energies. Chemical Physics Letters, 328(3), 291-301. https://doi.org/10.1016/S0009-2614(00)00933-7
Iversen, B. B., Bentien, A., Palmqvist, A., Bryan, D., Latturner, S., Stucky, G. D., Blake, N., Metiu, H., Nolas, G. S. & Cox, D. (2000). Maximum entropy method charge density distributions of novel thermoelectric clathrates. Materials Research Society Symposium Proceedings, 590, 145-150.
Larsen, H., Halkier, A., Olsen, J. & Jørgensen, P. (2000). On the divergent behavior of Møller-Plesset perturbation theory for the molecular electric dipole moment. Journal of Chemical Physics, 112(3), Artikel 1107. https://doi.org/10.1063/1.480665
Vosegaard, T., Florian, P., Grandinetti, P. J. & Massiot, D. (2000). Pure absorption-mode spectra using a modulated RF mixing period in MQMAS experiments. Journal of Magnetic Resonance, 143, 217-222.
Jeppesen, J. O., Takimiya, K., Jensen, F., Brimert, T., Nielsen, K., Thorup, N. & Becher, J. (2000). Pyrrolo-annelated tetrathiafulvalenes: The parent systems. Journal of Organic Chemistry, 65(18), 5794-5805. https://doi.org/10.1021/jo000742a
Vosegaard, T., Massiot, D. & Grandinetti, P. J. (2000). Sensitivity enhancements in MQ-MAS NMR of spin-5/2 nuclei using modulated RF mixing pulses. Chemical Physics Letters, 326, 454-460.

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