Stephan P. A. Sauer

Stephan P. A. Sauer

Professor


  1. 2021
  2. Published

    The Best DFT Functional for the Prediction of 1H and 13C Chemical Shifts of Protonated Alkylpyrroles

    Zahn, S. L. V., Hammerich, Ole, Hansen, P. E. & Sauer, Stephan P. A., 25 May 2021, In: Journal of Computational Chemistry. 42, 18, p. 1248-1262 15 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  3. Published

    The importance of relativistic effects for carbon as an NMR reporter nucleus in carbide bridged [RuCPt]-complexes

    Glent-Madsen, I., Reinholdt, A., Bendix, Jesper & Sauer, Stephan P. A., 24 May 2021, In: Organometallics. 40, 10, p. 1443-1453

    Research output: Contribution to journalJournal articleResearchpeer-review

  4. E-pub ahead of print

    The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br

    Svendsen, C. S. & Sauer, Stephan P. A., 17 May 2021, (E-pub ahead of print) In: Magnetic Resonance in Chemistry.

    Research output: Contribution to journalJournal articleResearchpeer-review

  5. Published

    Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD

    Beizaei, N. & Sauer, Stephan P. A., 6 May 2021, In: The Journal of Physical Chemistry Part A. 125, 17, p. 3785-3792 8 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  6. Published

    Benchmarking anisotropic polarizabilities for 14 (hetero)-aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels

    Jørgensen, M. W. & Sauer, Stephan P. A., 5 May 2021, In: International Journal of Quantum Chemistry. 121, 9, 11 p., e26593.

    Research output: Contribution to journalJournal articleResearchpeer-review

  7. Published

    A Density Functional Theory Study of Optical Rotation in some Aziridine and Oxirane derivatives

    Galeano Carrano, R. S., Provasi, P. F., Ferraro, M. B., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 21 Apr 2021, In: ChemPhysChem. 22, 8, p. 764-774 11 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  8. E-pub ahead of print

    Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation

    Kurutos, A., Kamounah, F. S., Dobrikov, G. M., Pittelkow, Michael, Sauer, Stephan P. A. & Hansen, P. E., 15 Apr 2021, (E-pub ahead of print) In: Magnetic Resonance in Chemistry.

    Research output: Contribution to journalJournal articleResearchpeer-review

  9. Published

    Calculation of mean excitation energies of 3d-elements and their cations

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 11 Mar 2021, In: Molecular Physics. 119, 5, 14 p., e1823508.

    Research output: Contribution to journalJournal articleResearchpeer-review

  10. Published

    Free molecule studies by perturbed γ-γ angular correlation: A new path to accurate nuclear quadrupole moments

    Haas, H., Röder, J., Correia, J. G., Schell, J., Fenta, A. S., Vianden, R., Larsen, Emil Mickey Hilligsøe, Aggelund, P. A., Fromsejer, R., Hemmingsen, Lars Bo Stegeager, Sauer, Stephan P. A., Lupascu, D. C. & Amaral, V. S., 11 Mar 2021, In: Physical Review Letters. 126, 10-12, 6 p., 103001.

    Research output: Contribution to journalJournal articleResearchpeer-review

  11. 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 journalJournal articleResearchpeer-review

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