Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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51 - 60 out of 255Page size: 10
  1. 2020
  2. Published

    The Second-Order-Polarization-Propagator Approximation SOPPA in a Four Component Spinor Basis

    Schnack-Petersen, A. K., Simmermacher, M., Fasshauer, E., Jensen, H. J. A. & Sauer, Stephan P. A., 2020, In: The Journal of Chemical Physics. 152, 16 p., 134113.

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

  3. 2019
  4. Published

    Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

    Cabrera-Trujillo, R., Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Advances in Quantum Chemistry: Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 127-146 20 p. (Advances in Quantum Chemistry).

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

  5. 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

  6. Published

    Relativistic effects in NMR properties of L[RuCPt] complexes: ZORA versus four-component calculations

    Glent-Madsen, I., Bendix, Jesper & Sauer, Stephan P. A., 19 Aug 2019.

    Research output: Contribution to conference › Poster › Research

  7. 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

  8. 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

  9. 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

  10. Published

    Entropy/enthalpy compensation in anion binding: Biotin[6]uril and biotin-L-sulfoxide[6]uril reveal strong solvent dependency

    Andersen, N. N., Eriksen, K., Lisbjerg, M., Ottosen, M. E., Milhøj, B. O., Sauer, Stephan P. A. & Pittelkow, Michael, 2019, In: The Journal of Organic Chemistry. 84, 5, p. 2577-2584 8 p.

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

  11. 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

  12. 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

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ID: 9770