Institut for Kemi

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Publikationer fra Institut for Kemi

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Untidt, T., Glaser, S. J., Griesinger, C. & Nielsen, N. C. (1999). Unitary bounds; controllability of quantum evolution in NMR spectroscopy. Mol. Phys., 96, 1739-1744.
Hohwy, M., Rasmussen, J. T., Bower, P. V., Jakobsen, H. J. & Nielsen, N. C. (1998). 1H Chemical Shielding Anisotropies from Polycrystalline Powders Using MSHOT-3 Based CRAMPS. Journal of Magnetic Resonance, 133, 374-378.
Larsen, H., Hättig, C., Olsen, J. & Jørgensen, P. (1998). A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH. Chemical Physics Letters, 291(5-6), 536-546. https://doi.org/10.1016/S0009-2614(98)00597-1
Britz, D. (1998). An error propagation in the numerical literature. BIT Numerical Mathematics, 38, 217-218.
Cavalli, F., Glasius, M., Hjorth, J. L., Rindone, B. & Jensen, N. R. (1998). Atmospheric lifetimes, infrared spectra and degradation products of a series of hydrofluoroethers. Atmospheric Environment, 32, 3767-3773.
Halkier, A., Helgaker, T., Jørgensen, P., Klopper, W., Koch, H., Olsen, J. & Wilson, A. K. (1998). Basis-set convergence in correlated calculations on Ne, N2 , and H2O. Chemical Physics Letters, 286(3-4), 243-252. https://doi.org/10.1016/S0009-2614(98)00111-0
Hohwy, M., Jakobsen, H. J., Edén, M., Levitt, M. H. & Nielsen, N. C. (1998). Broadband dipolar recoupling in the nuclear magnetic resonanceof rotating solids: A compensated C7 pulse sequence. Journal of Chemical Physics, 108(7), 2686-2694.
Jensen, F. & Koch, H. (1998). C24. Ring or Fullerene? Journal of Chemical Physics, 108, 3213-3217. https://doi.org/10.1063/1.475716
Yao, S.-L., Johannsen, M., Audrain, H. & Jørgensen, K. A. (1998). Catalytic Asymmetric Hetero-Diels-Alder Reactions of Ketones: Chemzymatic Reactions. Journal of the American Chemical Society, 120, 8599.
Yao, S.-L., Johannsen, M., Hazel, R. G. & Jørgensen, K. A. (1998). Catalytic Enantioselective Aza-Diels-Alder Reactions of Imino Dienophiles. Angewandte Chemie International Edition, 37, 3121.
Hättig, C., Koch, H. & Jørgensen, P. (1998). Comment on "frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?" [J. Chem. Phys. 107, 10823 (1997)]. Journal of Chemical Physics, 109(8), Artikel 3293. https://doi.org/10.1063/1.476512
Hättig, C. & Jørgensen, P. (1998). Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4. Journal of Chemical Physics, 109(7), Artikel 2762. https://doi.org/10.1063/1.476833
Coriani, S., Hättig, C., Jørgensen, P., Rizzo, A. & Ruud, K. (1998). Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, C2H2, and CH4. Journal of Chemical Physics, 109(17), Artikel 7176. https://doi.org/10.1063/1.477399
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon. Journal of Chemical Physics, 108(20), Artikel 8355. https://doi.org/10.1063/1.476262
Hättig, C. & Jørgensen, P. (1998). Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals. Journal of Chemical Physics, 109(21), Artikel 9219. https://doi.org/10.1063/1.477581
Untidt, T., Schulte-Herbrüggen, T., Luy, B., Glaser, S. J., Griesinger, C., Sørensen, O. W. & Nielsen, N. C. (1998). Design of NMR pulse experiments with optimum sensitivity: coherence-order-selective transfer in I2S and I3S spin systems. Molecular Physics, 95, 787-796.
Hättig, C. & Jørgensen, P. (1998). Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory. Theoretical Chemistry Accounts, 100(1), 230-240. https://doi.org/10.1007/s002140050384
Ferapontova, E. E. & Fedorovich, N. V. (1998). Effect of the tetraalkylammonium cation adsorption on the anion electroreduction. Russian Journal of Electrochemistry, 34(10), 1022-1031.
Hättig, C. & Jørgensen, P. (1998). Estimate of the experimental static hyperpolarizability of neon based on coupled cluster response calculations. Chemical Physics Letters, 283(1-2), 109-113. https://doi.org/10.1016/S0009-2614(97)01309-2
Clennan, E. L., Chen, M.-F., Greer, A. & Jensen, F. (1998). Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids. Journal of Organic Chemistry, 63(10), 3397-3402. https://doi.org/10.1021/jo9800208
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory. Chemical Physics Letters, 282(2), 139-146. https://doi.org/10.1016/S0009-2614(97)01227-X
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). High-field QCPMG-MAS NMR of half-integer quadrupolar nuclei with large quadrupole couplings. Molecular Physics, 95, 1185-1195.
Thorhauge, J., Johannsen, M. & Jørgensen, K. A. (1998). Highly Enantioselective Catalytic Hetero-Diels-Alder Reaction with Inverse Electron Demand. Angewandte Chemie International Edition, 37, 2404.
Christiansen, O., Halkier, A., Koch, H., Jørgensen, P. & Helgaker, T. (1998). Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties. Journal of Chemical Physics, 108(7), Artikel 2801. https://doi.org/10.1063/1.475671
Johannsen, M., Yao, S.-L., Graven, A. & Jørgensen, K. A. (1998). Metal-catalyzed Asymmetric Hetero-Diels-Alder Reactions of Unactivated Dienes with Glyoxylates. Pure Appl. Chem., 70, 1117.
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). Molecular dynamics from 2H Quadrupolar Carr-Purcell-Meiboom-Gill solid-state NMR spectroscopy . Chemical Physics Letters, 292, 467-473.
Hättig, C., Christiansen, O. & Jørgensen, P. (1998). Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals. Journal of Chemical Physics, 108(20), Artikel 8331. https://doi.org/10.1063/1.476261
Larsen, F. H., Jakobsen, H. J., Ellis, P. D. & Nielsen, N. C. (1998). QCPMG-MAS NMR of Half-Integer Quadrupolar Nuclei. Journal of Magnetic Resonance, 131, 144-147.
Christiansen, O., Jørgensen, P. & Hättig, C. (1998). Response functions from fourier component variational perturbation theory applied to a time-averaged quasienergy. International Journal of Quantum Chemistry, 68(1), 1-52. https://doi.org/10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z
Åstrand, P.-O., Mikkelsen, K. V., Jørgensen, P., Ruud, K. & Helgaker, T. (1998). Solvent effects on nuclear shieldings and spin-spin couplings of hydrogen selenide. Journal of Chemical Physics, 108(6), Artikel 2528. https://doi.org/10.1063/1.475656
Hättig, C., Christiansen, O., Coriani, S. & Jørgensen, P. (1998). Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory. Journal of Chemical Physics, 109(21), Artikel 9237. https://doi.org/10.1063/1.477582
Jensen, F. (1998). Stationary points on the HCO potential energy surface. Dependence on theoretical level. Theoretical Chemistry Accounts, 99(5), 295-300. https://doi.org/10.1007/s002140050339
Nielsen, N. C. & Hohwy, M. (1998). Systematic design and evaluation of multiple-pulse experiments in nuclearmagnetic resonance spectroscopy using a semi-continuous Baker-Campbell-Hausdorff expansion. Journal of Chemical Physics, 109, 3780-3791.
Christiansen, O. & Jørgensen, P. (1998). The electronic spectrum of furan. Journal of the American Chemical Society, 120(14), 3423-3430. https://doi.org/10.1021/ja973437o
Johannsen, M., Jørgensen, K. A. & Helmchen, G. (1998). The first Chiral and Highly Lewis Acidic Silyl Cationic Catalyst. Journal of the American Chemical Society, 120, 7637.
Halkier, A., Coriani, S. & Jørgensen, P. (1998). The molecular electric quadrupole moment of N2. Chemical Physics Letters, 294(4-5), 292-296. https://doi.org/10.1016/S0009-2614(98)00878-1
Jensen, F., Greer, A. & Clennan, E. L. (1998). The Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism. Journal of American Chemical Society, 4439-4449. https://doi.org/10.1021/ja973782d
Scheer, M., Bilodeau, R. C., Thøgersen, J. & Haugen, H. K. (1998). Threshold photodetachment of Al-: Electron affinity and fine structure. Physical Review A, 57(3), R1493-R1496. https://www.scopus.com/inward/record.uri?eid=2-s2.0-0000694818&partnerID=40&md5=471c3d795c2ab5ef98df03f3e93e7052
Britz, D. (1998). Time shift artifacts and start-up protocols with the BDF method in electrochemical digital simulation. Computers & Chemistry, 22, 237-243.
Yao, S.-L., Johannsen, M. & Jørgensen, K. A. (1998). Total Synthesis of (R)-Dihydroactinidiolide and (R)-Actinidiolide using Asymmetric Catalytic Hetero-Diels-Alder Methodology. J. Org. Chem., 63, 118.
Glaser, J. S., Schulte-Herbrüggen, T., Sieveking, M., Schedletzky, O., Nielsen, N. C., Sørensen, O. W. & Griesinger, C. (1998). Unitary Control in Quantum Ensembles: Maximizing Signal Intensity in Coherent Spectroscopy. Science, 280, 421-424.
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), Artikel 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), Artikel 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

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Institut for Kemi