Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2001
- Published
The ab initio calculation of molecular properties: Lecture Notes for the 3. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes
Sauer, Stephan P. A., Jul 2001Research output: Book/Report › Compendium/lecture notes › Education
- Published
A multipole second order Møller-Plesset solvent reaction field method
Nielsen, C. B., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, p. 7753-7760 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures
Åstrand, P., Bak, K. L. & Sauer, Stephan P. A., 2001, In: Chemical Physics Letters. 343, 1-2, p. 171-177Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Erratum: Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C,H), 1J(C,C), 2J(C,H), and 3J(H,H) [J. Chem. Phys.112, 3735 (2000)]
Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 20, p. 9192Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Erratum: Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH4, NH4, and SiH4 [J. Chem. Phys. 113, 3121 (2000)]
Sauer, Stephan P. A. & Raynes, W. T., 2001, In: Journal of Chemical Physics. 114, p. 9193Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation
Sauer, Stephan P. A., Raynes, W. T. & Nicholls, R. A., 2001, In: Journal of Chemical Physics. 115, 13, p. 5994-6004Research 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
The effect of lone pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets
Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 115, 3, p. 1324-1334Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12 Models
Jensen, K. P., Sauer, Stephan P. A., Liljefors, T. & Norrby, P., 2001, In: Organometallics. 20, 3, p. 550-556Research 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
Published -
353
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Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
311
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