Stephan P. A. Sauer
Professor
Kemisk Institut
Universitetsparken 5
2100 København Ø
- 2023
- Udgivet
Theoretical Investigations of Dye-Sensitized Solar Cells
Chen, Jing, Vishart, A. L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 8 aug. 2023, I: Journal of Nanotechnology and Nanomaterials. 4, 2, s. 38-54 17 s.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations
Gleeson, R., Andersen, C. L., Rapta, P., Machata, P., Christensen, Jørn Bolstad, Hammerich, Ole & Sauer, Stephan P. A., 8 feb. 2023, I: International Journal of Molecular Sciences (Online). 24, 4, 17 s., 3447.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- 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
- 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
- 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
- Udgivet
The importance of solvent effects in calculations of NMR coupling constants at the doubles corrected Higher Random-Phase Approximation
Jessen, L. M., Reinholdt, P., Kongsted, J. & Sauer, Stephan P. A., 2023, I: Magnetochemistry. 9, 4, 14 s., 102.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., 4 dec. 2023, arxiv.org, 19 s.Publikation: Working paper › Preprint › Forskning
- Udgivet
13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
Moustafa, H., Larsen, F. H., Madsen, Anders Østergaard & Sauer, Stephan P. A., 2023, I: Magnetochemistry. 9, 8, 15 s., 192.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site
O'Shea, C. A., Fromsejer, R., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 2023, I: Physical Chemistry Chemical Physics. 25, s. 12277-12283 7 s.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
- Udgivet
Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method
Sanz Rodrigo, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 28 mar. 2023, I: The Journal of Chemical Physics. 158, 12, 10 s., 124118.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
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Solution manual to molecular electromagnetism: a computational chemistry approach
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278
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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