Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2020
- Published
RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes
Møller, C. H. S., Schnack-Petersen, A. K. & Sauer, Stephan P. A., 22 Oct 2020, In: Molecular Physics. 118, 19-20, 16 p., e1757773.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study
Olesen, K. B., Pedersen, A. D., Nikolajsen, L. V., Andersson, M. P., Sølling, Theis Ivan, Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 23 Sep 2020, In: Mol. Phys.. 118, 18, 8 p., e1764645.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, , 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Bond correction factors and their applications to the calculation of molecular mean excitation energies
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 468, p. 28-36Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the relationship between bond correction factors and elemental mean excitation energies
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 474, p. 6-9Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The Second-Order-Polarization-Propagator Approximation SOPPA in a Four Component Spinor Basis
Schnack-Petersen, A. K., Simmermacher, M., Fasshauer, E., Jensen, H. J. A. & Sauer, Stephan P. A., 2020, In: The Journal of Chemical Physics. 152, 16 p., 134113.Research output: Contribution to journal › Journal article › Research › peer-review
- 2019
- Published
Entropy/enthalpy compensation in anion binding: Biotin[6]uril and biotin-L-sulfoxide[6]uril reveal strong solvent dependency
Andersen, N. N., Eriksen, K., Lisbjerg, M., Ottosen, M. E., Milhøj, B. O., Sauer, Stephan P. A. & Pittelkow, Michael, 2019, In: The Journal of Organic Chemistry. 84, 5, p. 2577-2584 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl
Cabrera-Trujillo, R., Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Advances in Quantum Chemistry: Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 127-146 20 p. (Advances in Quantum Chemistry).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Relativistic effects in NMR properties of L[RuCPt] complexes: ZORA versus four-component calculations
Glent-Madsen, I., Bendix, Jesper & Sauer, Stephan P. A., 19 Aug 2019.Research output: Contribution to conference › Poster › Research
- Published
Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals
Jaszunski, M., Swider, P. & Sauer, Stephan P. A., 2019, In: Molecular Physics. 117, 9-12, p. 1469-1480 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
Most downloads
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1218
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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 -
346
downloads
Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
289
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