Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

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  1. Published

    Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2018, In: The Journal of Chemical Physics. 148, 8 p., 174307.

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

  2. Published

    Which options exist for NISQ-friendly linear response formulations?

    Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 25 Apr 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3551-3565

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

  3. Published

    Which options exist for NISQ-friendly linear response formulations?

    Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 21 Dec 2023, arxiv.org, 50 p.

    Research output: Working paper › Preprint › Research

  4. Published

    Validating and analyzing EPR hyperfine coupling constants with density functional theory

    Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2013, In: Journal of Chemical Theory and Computation. 9, 5, p. 2380-2388 9 p.

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

  5. Published

    Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH-4, NH+4, and SiH4

    Sauer, Stephan P. A. & Raynes, W. T., 2000, In: Journal of Chemical Physics. 113, 8, p. 3121-3129

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

  6. Published

    Two-photon absorption cross sections: An investigation of the accuracy of calculated absolute and relative values

    Nielsen, C. B., Rettrup, S. & Sauer, Stephan P. A., 2006, In: Journal of Chemical Physics. 124, 11, p. 114108

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

  7. Published

    Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals

    Jaszunski, M., Swider, P. & Sauer, Stephan P. A., 2019, In: Molecular Physics. 117, 9-12, p. 1469-1480 12 p.

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

  8. Published

    Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode

    Yachmenev, A., Yurchenko, S. N., Paidarová, I., Jensen, P., Thiel, W. & Sauer, Stephan P. A., 2010, In: Journal of Chemical Physics. 132, 11, p. 114305

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

  9. Published

    Theory and calculation of stopping cross sections of nucleobases for swift ions

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2012, Radiation damage in biomolecular systems: biological and medical physics, biomedical engineering. Gómez-Tejedor, G. G. & Fuss, M. C. (eds.). Springer Science+Business Media, p. 191-200 10 p.

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

  10. Published

    Theoretical calculations of the hyperfine structure in spectra of H3+ and its deuterated isotopomers

    Jensen, P., Paidarová, I., Spirko, V. & Sauer, Stephan P. A., 1997, In: Molecular Physics. 91, 2, p. 319-332

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

  11. Published

    Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

    Kong, Q., Kjær, K. S., Haldrup, K., Sauer, Stephan P. A., Brandt van Driel, T., Christensen, M., Nielsen, M. M. & Wulff, M., 17 Jan 2012, In: Chemical Physics. 393, 1, p. 117–122

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

  12. Published

    Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition

    Lacerda Junior, E. G., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Coutinho, K. & Canuto, S., 2018, In: Journal of Molecular Modeling. 24, 7 p., 62.

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

  13. Published

    Theoretical Investigations of Dye-Sensitized Solar Cells

    Chen, Jing, Vishart, A. L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 8 Aug 2023, In: Journal of Nanotechnology and Nanomaterials. 4, 2, p. 38-54 17 p.

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

  14. Published

    Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12 Models

    Jensen, K. P., Sauer, Stephan P. A., Liljefors, T. & Norrby, P., 2001, In: Organometallics. 20, 3, p. 550-556

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

  15. Theoretical Estimate of the Rotational g-Factor, Magnetizability and Electric Dipole Moment of GaH

    Sauer, Stephan P. A., 1996, In: Chemical Physics Letters. 260, 1-2, p. 271-279

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

  16. Published

    The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding constants in OH- and OH- . H2O

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Kraemer, W. P., 1997, In: Chemical Physics. 214, 1, p. 91-102

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

  17. Published

    The vibrational and temperature dependence of the indirect nuclear spin-spin coupling constants of the oxonium (H3O+) and hydroxyl (OH-) ions

    Sauer, Stephan P. A., Møller, C. K., Koch, H., Paidarová, I. & Spirko, V., 1998, In: Chemical Physics. 238, 3, p. 385-399

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

  18. Published

    The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

    Bak, K. L., Sauer, Stephan P. A., Oddershede, J. & Ogilvie, J. F., 2005, In: Physical Chemistry Chemical Physics. 7, p. 1747-1758

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

  19. Published

    The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

    Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Coriani, S., Knecht, S. & Kongsted, J., 27 Mar 2024, In: The Journal of Chemical Physics. 160, 8 p., 124114.

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

  20. Published

    The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

    Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Coriani, S., Knecht, S. & Kongsted, J., 4 Dec 2023, arxiv.org, 19 p.

    Research output: Working paper › Preprint › Research

  21. Published

    The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, Cl, Br, I

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 14, p. 6201-6208

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

  22. 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

  23. Published

    The rotational g factor of diatomic molecules in state 1*Σ!+- or 0+

    Ogilvie, J. F., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Advances in Chemical Physics. 111, p. 475-536

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

  24. Published

    The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

    Caputo, M. C., Provasi, P. F. & Sauer, Stephan P. A., 2018, In: Theoretical Chemistry Accounts. 137, 7, 8 p., 88.

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

  25. Published

    The mean excitation energy of atomic ions

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2015, Concepts of mathematical physics in chemistry: a tribute to Frank E. Harris - part A. Sabin, J. R. & Cabrera-Trujillo, R. (eds.). Elsevier, p. 29-40 12 p. (Advances in Quantum Chemistry, Vol. 71).

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

  26. The magnetizability and g-factor surfaces of ammonia

    Sauer, Stephan P. A., Spirko, V. & Oddershede, J., 1991, In: Chemical Physics. 153, 1-2, p. 189-200

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

  27. Published

    The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2

    Pagola, G. I., Larsen, M. A. B., Ferraro, M. B. & Sauer, Stephan P. A., 2018, In: Journal of Computational Chemistry. 39, 31, p. 2589-2600 12 p.

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

  28. Published

    The importance of solvent effects in calculations of NMR coupling constants at the doubles corrected Higher Random-Phase Approximation

    Jessen, L. M., Reinholdt, P., Kongsted, J. & Sauer, Stephan P. A., 2023, In: Magnetochemistry. 9, 4, 14 p., 102.

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

  29. 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 journal › Journal article › Research › peer-review

  30. Published

    The effect of solvation on the radiation damage rate constants for adenine

    Milhøj, B. O. & Sauer, Stephan P. A., 2016, In: ChemPhysChem. 17, 19, p. 3086–3095 10 p.

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

  31. Published

    The effect of lone pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 115, 3, p. 1324-1334

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

  32. Published

    The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation

    Kjær, H., Sauer, Stephan P. A. & Kongsted, J., 26 Aug 2011, In: Journal of Computational Chemistry. 32, 15, p. 3168-3174 7 p.

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

  33. Published

    The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

    Grayson, M. & Sauer, Stephan P. A., 2000, In: Molecular Physics. 23, 10, p. 1981-1990

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

  34. Published

    The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1997, In: Molecular Physics. 92, 1, p. 77-88

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

  35. Published

    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., 4 Oct 2021, In: Magnetic Resonance in Chemistry. 59, 11, p. 1134-1145 12 p.

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

  36. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 2. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 2 Feb 2000

    Research output: Book/Report › Compendium/lecture notes › Education

  37. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 1. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., 11 Feb 1999

    Research output: Book/Report › Compendium/lecture notes › Education

  38. Published

    The ab initio calculation of molecular properties: Lecture Notes for the 3. MERCOSUR Summerschool on Molecular Physics, Universidad National del Nordeste, Corrientes

    Sauer, Stephan P. A., Jul 2001

    Research output: Book/Report › Compendium/lecture notes › Education

  39. The Vibrational and Temperature Dependence of the Magnetic Properties of the Oxonium Ion (H3O+)

    Sauer, Stephan P. A., Spirko, V., Paidarová, I. & Oddershede, J., 1994, In: Chemical Physics. 184, p. 1-11

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

  40. Published

    The Second-Order-Polarization-Propagator Approximation SOPPA in a Four Component Spinor Basis

    Schnack-Petersen, A. K., Simmermacher, M., Fasshauer, E., Jensen, H. J. A. & Sauer, Stephan P. A., 2020, In: The Journal of Chemical Physics. 152, 16 p., 134113.

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

  41. Published

    The Rotational g Tensor of HF, H2O, NH3, and CH4: A Comparison of Correlated Ab Initio Methods

    Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 469-490

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

  42. Published

    The Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA Nucleobases

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2010, In: Journal of Physical Chemistry C. 114, p. 20335-20341

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

  43. Published

    The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

    Ekstrøm, Anna Thorn, Hansen, Vera Staun & Sauer, Stephan P. A., 2024, In: International Journal of Molecular Sciences (Online). 25, 6, 28 p., 3118.

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

  44. Published

    The Effect of Substituents on Indirect Nuclear Spin-Spin Coupling Constants: Methan- and Ethanimine, Methanal- and Ethanaloxime

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2003, In: International Journal of Molecular Sciences. 4, 4, p. 231-248

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

  45. 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

  46. 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

  47. Published

    The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    Cabrera-Trujillo, R., Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 1999, In: Advances in Quantum Chemistry. 35, p. 175-192

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

  48. 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 journal › Journal article › Research › peer-review

  49. Published

    The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals

    Sauer, Stephan P. A. & Provasi, P. F., 2008, In: ChemPhysChem. 9, 9, p. 1259-1261

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

  50. Published

    The ab initio calculation of molecular properties other than the potential energy surface

    Sauer, Stephan P. A. & Packer, M. J., 2000, Computational Molecular Spectroscopy. Jensen, P. & Bunker, P. R. (eds.). England: IEEE Computer Society Press, p. 222-252

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

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