Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Udgivelsesår:
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  1. 2023
  2. Udgivet

    Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

    Summa, F. F., Andersen, J. H., Lazzeretti, P., Sauer, Stephan P. A., Monaco, G., Coriani, S. & Zanasi, R., 5 okt. 2023, I: Journal of Chemical Theory and Computation. 19, 20, s. 7242-7259 18 s.

    Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

  3. Udgivet

    Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

    Gleeson, R., Aggelund, P. A., Østergaard, Frederik Cornelius, Schaltz, K. F. & Sauer, Stephan P. A., 2 nov. 2023, s. 43, (ChemRxiv).

    Publikation: Working paper › Preprint › Forskning

  4. Udgivet

    On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

    Jessen, L. M. & Sauer, Stephan P. A., 1 dec. 2023, arxiv.org, 12 s.

    Publikation: Working paper › Preprint › Forskning

  5. Udgivet

    The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

    Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Coriani, S., Knecht, S. & Kongsted, J., 4 dec. 2023, arxiv.org, 19 s.

    Publikation: Working paper › Preprint › Forskning

  6. Udgivet

    Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

    Jensen, Phillip Wagner Kastberg, Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J. & Sauer, Stephan P. A., 19 dec. 2023, arxiv.org, 17 s.

    Publikation: Working paper › Preprint › Forskning

  7. Udgivet

    On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study

    Wu, H., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 21 dec. 2023, arxiv.org, 15 s.

    Publikation: Working paper › Preprint › Forskning

  8. Udgivet

    Which options exist for NISQ-friendly linear response formulations?

    Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 21 dec. 2023, arxiv.org, 50 s.

    Publikation: Working paper › Preprint › Forskning

  9. 2024
  10. Udgivet

    Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

    Fuglsbjerg, Juliane Holst, Nagy, D., Jensen, H. J. A. & Sauer, Stephan P. A., 2024, arxiv.org, 19 s.

    Publikation: Working paper › Preprint › Forskning

  11. Udgivet

    The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

    Ekstrøm, Anna Thorn, Hansen, Vera Staun & Sauer, Stephan P. A., 2024, I: International Journal of Molecular Sciences (Online). 25, 6, 28 s., 3118.

    Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

  12. Udgivet

    Exploring Alternate Methods for Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants

    Gleeson, R., Aggelund, P. A., Østergaard, Frederik Cornelius, Schaltz, K. F. & Sauer, Stephan P. A., 1 feb. 2024, I: Journal of Chemical Theory and Computation. 20, 3, s. 1228–1243 16 s.

    Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

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