Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
All
1 - 10 out of 254Page size: 10
  1. 2024
  2. Published

    Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators

    Nagy, D., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Kjellgren, E. R., Ziems, K. M., Fitzpatrick, A., Knecht, S., Kongsted, J., Coriani, S. & Sauer, Stephan P. A., 24 Apr 2024, arxiv.org, 18 p.

    Research output: Working paper › Preprint › Research

  3. Accepted/In press

    Subspace methods for the simulation of molecular response properties on a quantum computer

    Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 23 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation.

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

  4. Accepted/In press

    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., 22 Apr 2024, (Accepted/In press) In: Magnetic Resonance in Chemistry.

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

  5. Accepted/In press

    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., 17 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation.

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

  6. Accepted/In press

    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., 1 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation. 50 p.

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

  7. Published

    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., 27 Mar 2024, In: The Journal of Chemical Physics. 160, 8 p., 124114.

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

  8. Published

    Subspace methods for the simulation of molecular response properties on a quantum computer

    Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 19 Feb 2024, arxiv.org, 35 p.

    Research output: Working paper › Preprint › Research

  9. Published

    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., 8 Feb 2024, In: The Journal of Chemical Physics. 160, 6, 16 p., 064102.

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

  10. Published

    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, In: Journal of Chemical Theory and Computation. 20, 3, p. 1228–1243 16 p.

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

  11. Published

    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 p.

    Research output: Working paper › Preprint › Research

Previous 1 2 3 4 5 6 7 8 ...26 Next

ID: 9770