Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2021
- Published
Estimating the accuracy of calculated electronparamagnetic resonance hyperfine couplings for alytic polysaccharide monooxygenase
Theibich, Y. A., Sauer, Stephan P. A., Lo Leggio, Leila & Hedegård, E. D., 12 Jan 2021, In: Computational and Structural Biotechnology Journal. 19, p. 555-567 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution
Cardenuto, M. H., Cezar, H. M., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A., Coutinho, K. & Canuto, S., 2021, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 251, 9 p., 119434.Research output: Contribution to journal › Journal article › Research › peer-review
- 2020
- Published
RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes
Møller, C. H. S., Schnack-Petersen, A. K. & Sauer, Stephan P. A., 22 Oct 2020, In: Molecular Physics. 118, 19-20, 16 p., e1757773.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
NMR parameters of FNNF as a test for coupled cluster methods: CCSDT shielding and CC3 spin-spin coupling
Jaszunski, M., Sauer, Stephan P. A., Faber, R. & Wilson, D. J. D., 30 Sep 2020, In: Physical Chemistry Chemical Physics. 22, 37, p. 21350-21359 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study
Olesen, K. B., Pedersen, A. D., Nikolajsen, L. V., Andersson, M. P., Sølling, Theis Ivan, Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 23 Sep 2020, In: Mol. Phys.. 118, 18, 8 p., e1764645.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: a Theoretical Investigation
Boreli Dos Reis Lino, J., Sauer, Stephan P. A. & Ramalho, T. C., 18 Jun 2020, In: J. Phys. Chem. A. 124, 24, p. 4946-4955 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels
Jørgensen, M. W. & Sauer, Stephan P. A., 15 Jun 2020, In: Journal of Chemical Physics. 152, 10 p., 234101.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, , 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods
Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 17 Apr 2020, In: Journal of Chemical Theory and Computation. 16, 5, p. 3006-3018 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Noniterative 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, Stephan 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
ID: 9770
Most downloads
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1210
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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 -
343
downloads
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