Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

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  1. Published

    Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

    Kuhlman, T. S., Sauer, Stephan P. A., Sølling, Theis Ivan & Møller, K. B., 2013, In: E P J Web of Conferences. 41, 3 p., 02033.

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

  2. Published

    From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) Complete Basis Set Limit Isotropic Nuclear Magnetic Shieldings via affordable DFT/CBS Calculations

    Kupka, T., Stachow, M., Nieradka, M., Kaminsky, J., Pluta, T. & Sauer, Stephan P. A., 9 Mar 2011, In: Magnetic Resonance in Chemistry. 49, 4, p. 231-236

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

  3. Published

    From molecular modelling to nanotechnology and clean energy

    Kupka, T., Stachów, M., Nieradka, M., Radula-Janik, K., Stobinski, L., Kaminsky, J. & Sauer, Stephan P. A., 2014, In: Chemik. 68, 4, p. 292-295 4 p.

    Research output: Contribution to journal › Journal article › Research

  4. Published

    Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    Kupka, T., Stachów, M., Kaminsky, J. & Sauer, Stephan P. A., 2013, In: Magnetic Resonance in Chemistry. 51, 8, p. 482-489 8 p.

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

  5. Published

    Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation

    Kurutos, A., Kamounah, Fadhil S, Dobrikov, G. M., Pittelkow, Michael, Sauer, Stephan P. A. & Hansen, P. E., 4 Oct 2021, In: Magnetic Resonance in Chemistry. 59, 11, p. 1116-1125 10 p.

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

  6. Published

    Computational prediction of the 1H and 13C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation

    Lacerda Jr., E. G., Kamounah, Fadhil S, Coutinho, K., Sauer, Stephan P. A., Hansen, P. E. & Hammerich, Ole, 2019, In: ChemPhysChem. 20, 1, p. 78-91 14 p.

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

  7. Published

    Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition

    Lacerda Junior, E. G., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Coutinho, K. & Canuto, S., 2018, In: Journal of Molecular Modeling. 24, 7 p., 62.

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

  8. Published

    Determining short-lived solid forms during phase transformations using molecular dynamics

    Larsen, A. S., Olsen, M. A., Moustafa, H., Larsen, F. H., Sauer, Stephan P. A., Rantanen, Jukka & Madsen, Anders Østergaard, 2019, In: CrystEngComm. 21, 27, p. 4020-4024 5 p.

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

  9. Published

    Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2003, In: Journal of Chemical Physics. 118, p. 6830-6845

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

  10. Published

    Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2007, In: Journal of Chemical Physics. 126, p. 154111/1-14 14 p.

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

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