Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

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  1. Published

    Mean excitation energies for molecular ions

    Jensen, P. W. K., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2017, In: Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms. 394, p. 73-80 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  2. Published

    Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

    Aggelund, P. A., Sauer, Stephan P. A. & Jensen, F., 28 Jul 2018, In: The Journal of Chemical Physics. 149, 4, p. 1-10 10 p., 044117.

    Research output: Contribution to journal › Journal article › Research › peer-review

  3. 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, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I., 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, Kurt Valentin, 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, Stephan 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

  4. Published

    The Effect of Solvation on the Mean Excitation Energy of Glycine

    Aidas, K., Kongsted, J., Sabin, J. R., Oddershede, J., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2010, In: The Journal of Physical Chemistry Letters. 1, p. 242-245

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. Published

    Prediction of the standard potentials for one-electron oxidation of N,N,N',N' tetrasubstituted p-phenylenediamines by calculation

    Andersen, C. L., Lacerda Junior, E. G., Christensen, Jørn Bolstad, Sauer, Stephan P. A. & Hammerich, Ole, 22 Sep 2021, In: Physical Chemistry Chemical Physics. 23, 36, p. 20340–20351 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  6. Published

    Entropy/enthalpy compensation in anion binding: Biotin[6]uril and biotin-L-sulfoxide[6]uril reveal strong solvent dependency

    Andersen, N. N., Eriksen, K., Lisbjerg, M., Ottosen, M. E., Milhøj, B. O., Sauer, Stephan P. A. & Pittelkow, Michael, 2019, In: The Journal of Organic Chemistry. 84, 5, p. 2577-2584 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  7. 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. 2651-2657

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. 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

  9. Published

    Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods

    Arcisauskaité, V., Melo, J. I., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 2011, In: Journal of Chemical Physics. 135, 044306, 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  10. Published

    Many-Particle Sturmians Applied to Molecules

    Avery, J. & Sauer, Stephan P. A., 2000, Quantum Systems in Chemistry and Physics, Vol. 1. The Netherlands, p. 19-39

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

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