Dive into the research topics where Stephan P. A. Sauer is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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176 Journal article
12 Book chapter
3 Poster
3 Conference article
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Molecular Electromagnetism: A Computational Chemistry Approach
Sauer, S. P. A., Aug 2011, Oxford: Oxford University Press. 320 p.
Research output: Book/Report › Book › Education
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, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I.-M., Iozzi, M. F., Jansik, B., Jensen, H. J. A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O. B., Melo, J. I., Mikkelsen, K. V., Myhre, R. H., Neiss, C., Nielsen, C. B., Norman, P., Olsen, J., Olsen, J. M. H., Osted, A., Packer, M. J., Pawlowski, F., Pedersen, T. B., Provasi, P. F., Reine, S., Rinkevicius, Z., Ruden, T. A., Ruud, K., Rybkin, V., Salek, P., Samson, C. C. M., Sánchez de Merás, A., Saue, T., Sauer, S. P. A., Schimmelpfennig, B., Sneskov, K., Steindal, A. H., Sylvester–Hvid, K. O., Taylor, P. R., Teale, A. M., Tellgren, E. I., Tew, D. P., Thorvaldsen, A. J., Thøgersen, L., Vahtras, O., Watson, M. A., Wilson, D. J. D., Ziolkowski, M. & Ågren, H., 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
849 Citations (Scopus)

118 Downloads (Pure)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Schreiber, M., Silva-Junior, M. R., Sauer, S. 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

668 Citations (Scopus)
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, S. 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
416 Citations (Scopus)
Importance of triples contributions to NMR spin-spin coupling constants computed at the CC3 and CCSDT levels
Faber, R., Sauer, S. P. A. & Gauss, J., 14 Feb 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 696-709 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
30 Citations (Scopus)
Insight into the mechanism of the initial reaction of a OH-radical with DNA/RNA nucleobases: a computational investigation of radiation damage
Milhøj, B. O. & Sauer, S. P. A., 1 Dec 2015, In: Chemistry: A European Journal. 21, 49, p. 17786–17799 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
11 Citations (Scopus)
Rovibrational and temperature effects in theoretical studies of NMR parameters
Faber, R., Kaminsky, J. & Sauer, S. P. A., 2016, Gas Phase NMR. Jackowski, K. & Jaszuński, M. (eds.). Royal Society of Chemistry, p. 218-266 49 p. (New Developments in NMR, Vol. 6).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
25 Citations (Scopus)
Non-iterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies
Haase, P. A. B., Faber, R., Provasi, P. F. & Sauer, S. P. A., 5 Jan 2020, In: Journal of Computational Chemistry. 41, 1, p. 43-55 13 p.
Research output: Contribution to journal › Journal article › Research › peer-review
5 Downloads (Pure)

RPA(D) y HRPA(D): 2 modelos nuevos para el cálculo de propiedades de respuesta
Sauer, S. P. A. (Lecturer)
12 Dec 2019
Activity: Talk or presentation types › Lecture and oral contribution
Qué hace un químico físico?
Sauer, S. P. A. (Participant)
28 Nov 2019
Activity: Other activity types › Other (prizes, external teaching and other activities) - External teaching and subject coordination
Departamento de Fisica, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste
Sauer, S. P. A. (Visiting researcher)
25 Nov 2019 → 13 Dec 2019
Activity: Visiting an external institution types › Visiting an external academic institution
Besøg af gymnasieklasse til øvelse: Computerkemi
Sauer, S. P. A. (Editor)
8 Nov 2019
Activity: Other activity types › Other (prizes, external teaching and other activities) - External teaching and subject coordination
Besøg af gymnasieklasse til øvelse: Computerkemi
Sauer, S. P. A. (Editor)
7 Nov 2019
Activity: Other activity types › Other (prizes, external teaching and other activities) - External teaching and subject coordination
Grand Challenges for Theoretical Chemistry
Sauer, S. P. A. (Organizer)
19 Aug 2019 → 21 Aug 2019
Activity: Participating in or organising an event types › Organisation of and participation in conference
Linear response properties: From RPA(D) to CC3
Sauer, S. P. A. (Lecturer)
13 May 2019
Activity: Talk or presentation types › Lecture and oral contribution
RPA(D) and HRPA(D): 2 new models for the calculation of linear response properties
Sauer, S. P. A. (Invited speaker)
14 Dec 2018
Activity: Talk or presentation types › Lecture and oral contribution

Årets underviser ved SCIENCE 2014
Sauer, S. P. A. (Recipient), 2014
Prize: Prizes, scholarships, distinctions
Professor of the Year 2018
Sauer, S. P. A. (Recipient), 18 May 2018
Prize: Prizes, scholarships, distinctions

Dataset for the article "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems"
Olsen, J. M. H. (Creator), Reine, S. (Creator), Vahtras, O. (Creator), Kjellgren, E. (Creator), Reinholdt, P. (Creator), Hjorth Dundas, K. O. (Creator), Li, X. (Creator), Cukras, J. (Creator), Ringholm, M. (Creator), Hedegård, E. D. (Creator), Di Remigio, R. (Creator), List, N. H. (Creator), Faber, R. (Creator), Cabral Tenorio, B. N. (Creator), Bast, R. (Creator), Pedersen, T. B. (Creator), Rinkevicius, Z. (Creator), Sauer, S. P. A. (Creator), Mikkelsen, K. V. (Creator), Kongsted, J. (Creator), Coriani, S. (Creator), Ruud, K. (Creator), Helgaker, T. (Creator), Jensen, H. J. A. (Creator) & Norman, P. (Creator), Zenodo, 2020
DOI: 10.5281/zenodo.3710462, https://zenodo.org/record/3710462
Dataset

Stephan P. A. Sauer

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Quantum and Computational Chemistry with special emphasis on Computational Spectroscopy (UV/Vis, ESR/EPR, NMR)

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