Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2023
- Published
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 Oct 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 7242-7259 18 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
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, p. 43, (ChemRxiv).Research output: Working paper › Preprint › Research
- 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., 1 Dec 2023, arxiv.org, 12 p.Research output: Working paper › Preprint › Research
- 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., 4 Dec 2023, arxiv.org, 19 p.Research output: Working paper › Preprint › Research
- Published
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 p.Research output: Working paper › Preprint › Research
- Published
- Published
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 p.Research output: Working paper › Preprint › Research
- 2024
- 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
- Published
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, In: International Journal of Molecular Sciences (Online). 25, 6, 28 p., 3118.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
ID: 9770
Most downloads
-
1215
downloads
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
344
downloads
Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
283
downloads
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Research output: Contribution to journal › Journal article › Research › peer-review
Published