Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2012
- Published
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
Paidarová, I. & Sauer, Stephan P. A., 2012, In: A I P Conference Proceedings. 1504, p. 695-698 4 p.Research output: Contribution to journal › Conference article › Research › peer-review
- Published
Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants
Provasi, P. F., Caputo, M. C., Sauer, Stephan P. A., Alkorta, I. & Elguero, J., 2012, In: Theoretical and Computational Chemistry. 998, p. 98-105 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods
Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 46, p. 16070-16079 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Buczek, A., Kupka, T., Sauer, Stephan P. A. & Broda, M. A., 2012, In: Journal of Molecular Modeling. 18, 6, p. 2471-2478 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds
Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 8, p. 2651-2657Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals
Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 30, p. 10669-10676 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study
Kjær, H., Nielsen, M. R., Pagola, G. I., Ferraro, M. B., Lazzeretti, P. & Sauer, Stephan P. A., 2012, In: Journal of Computational Chemistry. 33, 23, p. 1845-1853 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoethyne
Faber, R. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 47, p. 16440-16447 8 p.Research 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
Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones
Kuhlman, T. S., Sauer, Stephan P. A., Sølling, Theis Ivan & Møller, K. B., 2012, In: Journal of Chemical Physics. 137, 22, 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Theory and calculation of stopping cross sections of nucleobases for swift ions
Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2012, Radiation damage in biomolecular systems: biological and medical physics, biomedical engineering. Gómez-Tejedor, G. G. & Fuss, M. C. (eds.). Springer Science+Business Media, p. 191-200 10 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results
Kong, Q., Kjær, K. S., Haldrup, K., Sauer, Stephan P. A., Brandt van Driel, T., Christensen, M., Nielsen, M. M. & Wulff, M., 17 Jan 2012, In: Chemical Physics. 393, 1, p. 117–122Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
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1222
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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 -
348
downloads
Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
292
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