Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2008
- Published
A comparison of Møller-Plesset and coupled cluster linear response theory methods for the calculation of dipole oscillator strength sum rules and C6 dispersion coefficients
Paidarová, I. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1415-1436Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Amino acid mean excitation energies and directional dependencies from core and bond calculations
Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2008, In: A I P Conference Proceedings. 1080, p. 138-144 7 p.Research output: Contribution to journal › Conference article › Research › peer-review
- Published
Atomic partition of the optical rotatory power of methylhydroperoxide
Sánchez, M., Ferraro, M. B., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 2008, In: Journal of Chemical Physics. 128, p. 064318 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Schreiber, M., Silva-Junior, M. R., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 128, 13, p. 134110/1-25 25 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 129, 10, p. 104103 14 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculations of polarizabilities and their gradients for electron energy-loss spectroscopy
Paidarová, I., Curík, R. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1509-1524Research output: Contribution to journal › Journal article › Research › peer-review
- Published
NMR and PAC Properties of Heavy Metal Ions in Proteins: A Theoretical Study
Rud-Petersen, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2008, EUROBIC9: 9th European Biological Inorganic Chemistry Conference. Cebrat, M., Kulon, K. & Luczkowski, M. (eds.). p. 290 1 p.Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research
- Published
On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding
Kongsted, J., Aidas, K., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2008, In: Journal of Chemical Theory and Computation. 4, 2, p. 267-277Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the aromaticity of tetrathiafulvalene cations
Nielsen, Mogens Brøndsted & Sauer, Stephan P. A., 2008, In: Chemical Physics Letters. 453, 4-6, p. 136-139Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals
Sauer, Stephan P. A. & Provasi, P. F., 2008, In: ChemPhysChem. 9, 9, p. 1259-1261Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
Most downloads
-
1217
downloads
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