Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2014
- Published
Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
Sauer, Stephan P. A., Ul Haq, I., Sabin, J. R., Oddershede, J., Christiansen, O. & Coriani, S., 2014, In: Molecular Physics. 112, 5-6, p. 751-761 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
From molecular modelling to nanotechnology and clean energy
Kupka, T., Stachów, M., Nieradka, M., Radula-Janik, K., Stobinski, L., Kaminsky, J. & Sauer, Stephan P. A., 2014, In: Chemik. 68, 4, p. 292-295 4 p.Research output: Contribution to journal › Journal article › Research
- Published
Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
Zarycz, M. N. C., Sauer, Stephan P. A. & Provasi, P. F., 2014, In: Journal of Chemical Physics. 141, 15, 7 p., 151101.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
Sánchez, M., Alkorta, I., Elguero, J., Ferraro, M. B. & Sauer, Stephan P. A., 2014, In: Molecular Physics. 112, 12, p. 1624-1632 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The Dalton quantum chemistry program system
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K. & 64 others, , 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269-284 16 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The second-order polarization propagator approximation (SOPPA) method coupled to the polarizable continuum model
Eriksen, J. J., Solanko, L. M., Nåbo, L. J., Wüstner, D., Sauer, Stephan P. A. & Kongsted, J., 2014, In: Computational and Theoretical Chemistry. 1040-1041, p. 54-60 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
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1249
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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
downloads
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