Stephan P. A. Sauer
Professor
Kemisk Institut
Universitetsparken 5
2100 København Ø
- 2024
- Accepteret/In press
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., 3 jul. 2024, (Accepteret/In press) I: Inorganic Chemistry.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
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 s.Publikation: Working paper › Preprint › Forskning
- Accepteret/In press
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., 7 maj 2024, (Accepteret/In press) I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
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 maj 2024, I: Journal of Chemical Theory and Computation. 20, 9, s. 3729-3740 12 s.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
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 s.Publikation: Working paper › Preprint › Forskning
- Udgivet
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 s.Publikation: Working paper › Preprint › Forskning
- Accepteret/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, (Accepteret/In press) I: Magnetic Resonance in Chemistry.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- 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., 27 mar. 2024, I: The Journal of Chemical Physics. 160, 8 s., 124114.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
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 s.Publikation: Working paper › Preprint › Forskning
- 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., 8 feb. 2024, I: The Journal of Chemical Physics. 160, 6, 16 s., 064102.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
ID: 9770
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Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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348
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Solution manual to molecular electromagnetism: a computational chemistry approach
Publikation: Bog/antologi/afhandling/rapport › Bog › Forskning › fagfællebedømt
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302
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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