Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- Published
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2010, In: Journal of Chemical Physics. 133, 17, p. 174318 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
Berechnung frequenzabhängiger Polarisierbarkeiten mittels des Polarization-Propagator-Verfahrens: Diplomarbeit
Sauer, Stephan P. A., 1988, Ludwig-Maximilians-University, München.Research output: Book/Report › Report › Research
- 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
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
Calculated molecular mean excitation energies for some small molecules
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1995, In: Nuclear Instruments and Methods in Physics Reseach B. 100, 4, p. 458-463Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculated nuclear shielding surfaces in the water molecule: prediction and analysis of s(O), s(H) and s(D) in water isotopomers
Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1999, In: Molecular Physics. 96, 11, p. 1595-1607Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculated rotational and vibrational g factors of LiH X 1S+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra
Sauer, Stephan P. A., Paidarová, I., Oddershede, J., Bak, K. L. & Ogilvie, J. F., 15 Mar 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 736-752Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculated spin-spin coupling surfaces in the water molecule: prediction and analysis of J(O,H), J(O, D) and J(H, D) in water isotopomers
Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1998, In: Molecular Physics. 94, 5, p. 851-862Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
Sauer, Stephan P. A., Paidarová, I., Čársky, P. & Čurík, R., 2016, In: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics. 70, 5, 6 p., 105.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
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, In: Physical Chemistry Chemical Physics. 25, p. 12277-12283 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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344
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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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283
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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Published