Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- Published
Optimizing the structure of Tetracyanoplatinate(II): a comparison of relativistic density functional theory methods
Dohn, A. O., Møller, K. B. & Sauer, Stephan P. A., 2013, In: Current Inorganic Chemistry. 3, 3, p. 213-219 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
Enevoldsen, T., Oddershede, J. & Sauer, Stephan P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations
Enevoldsen, T., Rasmussen, T. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 1, p. 84-88Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the importance of excited state dynamic response electron correlation in polarizable embedding methods
Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Jensen, H. J. A. & Kongsted, J., 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline
Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Christiansen, O., Jensen, H. J. A. & Kongsted, J., 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The second-order polarization propagator approximation (SOPPA) method coupled to the polarizable continuum model
Eriksen, J. J., Solanko, L. M., Nåbo, L. J., Wüstner, D., Sauer, Stephan P. A. & Kongsted, J., 2014, In: Computational and Theoretical Chemistry. 1040-1041, p. 54-60 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons
Faber, R. & Sauer, Stephan P. A., 2015, In: AIP Conference Proceedings. 1702, 6 p., 090035.Research output: Contribution to journal › Conference article › Research › peer-review
- Published
On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases
Faber, R. & Sauer, Stephan P. A., 2018, In: Theoretical Chemistry Accounts. 137, 14 p., 35.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water
Faber, R., Buczek, A., Kupka, T. & Sauer, Stephan P. A., 2017, In: Molecular Physics. 115, 1-2, p. 144-160 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
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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
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346
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Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
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289
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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Published