Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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1 - 10 out of 12Page size: 10
  1. 2012
  2. Published

    A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    Paidarová, I. & Sauer, Stephan P. A., 2012, In: A I P Conference Proceedings. 1504, p. 695-698 4 p.

    Research output: Contribution to journal › Conference article › Research › peer-review

  3. Published

    Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

    Provasi, P. F., Caputo, M. C., Sauer, Stephan P. A., Alkorta, I. & Elguero, J., 2012, In: Theoretical and Computational Chemistry. 998, p. 98-105 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  4. Published

    Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods

    Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 46, p. 16070-16079 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. Published

    Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

    Buczek, A., Kupka, T., Sauer, Stephan P. A. & Broda, M. A., 2012, In: Journal of Molecular Modeling. 18, 6, p. 2471-2478 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  6. Published

    Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds

    Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 8, p. 2651-2657

    Research output: Contribution to journal › Journal article › Research › peer-review

  7. Published

    Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 30, p. 10669-10676 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. Published

    Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study

    Kjær, H., Nielsen, M. R., Pagola, G. I., Ferraro, M. B., Lazzeretti, P. & Sauer, Stephan P. A., 2012, In: Journal of Computational Chemistry. 33, 23, p. 1845-1853 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  9. Published

    On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoethyne

    Faber, R. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 47, p. 16440-16447 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  10. Published

    On the importance of excited state dynamic response electron correlation in polarizable embedding methods

    Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Jensen, H. J. A. & Kongsted, J., 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  11. Published

    Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

    Kuhlman, T. S., Sauer, Stephan P. A., Sølling, Theis Ivan & Møller, K. B., 2012, In: Journal of Chemical Physics. 137, 22, 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

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ID: 9770