Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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61 - 70 out of 260Page size: 10
  1. 2019
  2. Published

    Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2 and SOPPA methods

    Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 2019.

    Research output: Contribution to conference › Poster › Research

  3. 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

  4. 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

  5. Published

    RPA(D) and HRPA(D): 13C-13C Spin-Spin Coupling Constants for Saturated Cycloalkanes

    Møller, C. H. S., Schnack-Petersen, A. K. & Sauer, Stephan P. A., 2019.

    Research output: Contribution to conference › Poster › Research

  6. Published

    Calculation of mean excitation energies

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 225-245 21 p. (Advances in Quantum Chemistry).

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

  7. Published

    Mean excitation energies of singly charged atomic anions with Z ≤ 18

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2019, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 52, 9, 6 p., 095004.

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

  8. Published

    Test of the Validity of Bragg´s Rule for Mean Excitation Energies of small molecules and ions

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2019, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 444, p. 112-116 5 p.

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

  9. 2018
  10. Published

    Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

    Aggelund, P. A., Sauer, Stephan P. A. & Jensen, F., 28 Jul 2018, In: The Journal of Chemical Physics. 149, 4, p. 1-10 10 p., 044117.

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

  11. Published

    Analysis of the interactions in FCCF: (H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants

    Caputo, M. C., Alkorta, I., Provasi, P. F. & Sauer, Stephan P. A., 17 Sep 2018, In: Molecular Physics. 116, 18, p. 2396-2405 10 p.

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

  12. Published

    The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

    Caputo, M. C., Provasi, P. F. & Sauer, Stephan P. A., 2018, In: Theoretical Chemistry Accounts. 137, 7, 8 p., 88.

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

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