Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2000
- Published
Many-Particle Sturmians Applied to Molecules
Avery, J. & Sauer, Stephan P. A., 2000, Quantum Systems in Chemistry and Physics, Vol. 1. The Netherlands, p. 19-39Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
- Published
Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces
Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 2, p. 736-746Research output: Contribution to journal › Journal article › Research › peer-review
- Published
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)
Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 8, p. 3735-3746Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The ab initio calculation of molecular properties other than the potential energy surface
Sauer, Stephan P. A. & Packer, M. J., 2000, Computational Molecular Spectroscopy. Jensen, P. & Bunker, P. R. (eds.). England: IEEE Computer Society Press, p. 222-252Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
- Published
The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods
Grayson, M. & Sauer, Stephan P. A., 2000, In: Molecular Physics. 23, 10, p. 1981-1990Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The rotational g factor of diatomic molecules in state 1*Σ!+- or 0+
Ogilvie, J. F., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Advances in Chemical Physics. 111, p. 475-536Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, Cl, Br, I
Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 14, p. 6201-6208Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH-4, NH+4, and SiH4
Sauer, Stephan P. A. & Raynes, W. T., 2000, In: Journal of Chemical Physics. 113, 8, p. 3121-3129Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The ab initio calculation of molecular properties: Lecture Notes for the 2. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes
Sauer, Stephan P. A., 2 Feb 2000Research output: Book/Report › Compendium/lecture notes › Education
- 2001
- 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
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
Published -
277
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