Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2024
- E-pub ahead of print
Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles
Tosato, M., Randhawa, P., Asti, M., Hemmingsen, Lars Bo Stegeager, O'Shea, C. A., Thaveenrasingam, P., Sauer, Stephan P. A., Chen, S., Graiff, C., Menegazzo, I., Baron, M., Radchenko, V., Ramogida, C. F. & Di Marco, V., 18 Jul 2024, (E-pub ahead of print) In: Inorganic Chemistry.Research output: Contribution to journal › Journal article › Research › peer-review
- E-pub ahead of print
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., 17 Jul 2024, (E-pub ahead of print) In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Divergences in classical and quantum linear response and equation of motion formulations
Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Sauer, Stephan P. A., Coriani, S. & Kongsted, J., 24 Jun 2024, arxiv.org, 23 p.Research output: Working paper › Preprint › Research
- 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., 1 May 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3729-3740 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Reduced density matrix formulation of quantum linear response
Von Buchwald, T. J., Ziems, K. M., Kjellgren, E. R., Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 25 Apr 2024, arxiv.org, 27 p.Research output: Working paper › Preprint › Research
- 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
- 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
- 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
- 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
- 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
ID: 9770
Most downloads
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1233
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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 -
348
downloads
Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
302
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