Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

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  1. Published

    Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals

    Provasi, P. F. & Sauer, Stephan P. A., 2009, In: Physical Chemistry Chemical Physics. 11, p. 3987-3995

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

  2. 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

  3. Published

    Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

    Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2015, In: Structural Chemistry. 26, 4, p. 997-1006 10 p.

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

  4. Published

    DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

    Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2016, In: Structural Chemistry. 27, 1, p. 199-207 9 p.

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

  5. Published

    Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles

    Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2013, In: Magnetic Resonance in Chemistry. 51, 10, p. 630-635 6 p.

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

  6. Published

    Raman af hvide pigmenter

    Reeler, N. E. A., Nielsen, O. F., Sauer, Stephan P. A., Kjærgaard, Henrik Grum, Borring, N., Filtenborg, T., Vila, A. & Wadum, J., 2013, In: Dansk Kemi. 94, 12, p. 30-34 4 p.

    Research output: Contribution to journal › Journal article › Research

  7. Published

    Subspace methods for the simulation of molecular response properties on a quantum computer

    Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 19 Feb 2024, arxiv.org, 35 p.

    Research output: Working paper › Preprint › Research

  8. Published

    Subspace methods for the simulation of molecular response properties on a quantum computer

    Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 1 May 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3729-3740

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

  9. Published

    NMR and PAC Properties of Heavy Metal Ions in Proteins: A Theoretical Study

    Rud-Petersen, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2008, EUROBIC9: 9th European Biological Inorganic Chemistry Conference. Cebrat, M., Kulon, K. & Luczkowski, M. (eds.). p. 290 1 p.

    Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research

  10. Published

    First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride

    Rusakov, Y. Y., Krivdin, L. B., Østerstrøm, Freja From, Sauer, Stephan P. A., Potapov, V. A. & Amosova, S. V., 2013, In: Physical Chemistry Chemical Physics. 15, 31, p. 13101-13107 7 p.

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

  11. Published

    Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes

    Rusakov, Y. Y., Krivdin, L. B., Sauer, Stephan P. A., Levanova, E. P. & Levkovskaya, G. G., 2010, In: Magnetic Resonance in Chemistry. 48, 1, p. 44-52

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

  12. Published

    Stopping Power of Molecules for Fast Ions

    Sabin, J. R., Oddershede, J., Cabrera-Trujillo, R., Sauer, Stephan P. A., Deumens, E. & Öhrn, Y., 2010, In: Molecular Physics. 108, 21, p. 2891 - 2897

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

  13. Published

    On the determination of the mean excitation energy of water

    Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2013, Advances in quantum chemistry. Elsevier, p. 63-77 15 p. (Advances in Quantum Chemistry, Vol. 65).

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

  14. Published

    Glycine: theory of the interaction with fast ion radiation

    Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2013, Glycine. Vojak, W. (ed.). Nova Science Publishers, p. 79-96 18 p.

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

  15. Published

    Amino acid mean excitation energies and directional dependencies from core and bond calculations

    Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2008, In: A I P Conference Proceedings. 1080, p. 138-144 7 p.

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

  16. Published

    On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants: Vicinal Fluorine-Fluorine Couplings

    Sanchez, M., Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 161-183

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

  17. Published

    Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method

    Sanz Rodrigo, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 28 Mar 2023, In: The Journal of Chemical Physics. 158, 12, 10 p., 124118.

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

  18. Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X1S+

    Sauer, Stephan P. A. & Ogilvie, J. F., 1994, In: Journal of Physical Chemistry A. 98, 35, p. 8617-8621

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

  19. 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

  20. Correlated Propagator Calculations of Magnetic and Electric Response Properties

    Sauer, Stephan P. A., 1993, Odense.

    Research output: Book/Report › Ph.D. thesis › Research

  21. Paramagnetism of closed shell diatomic hydrides with six valence electrons

    Sauer, Stephan P. A., Enevoldsen, T. & Oddershede, J., 1993, In: Journal of Chemical Physics. 98, 12, p. 9748-9757

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

  22. 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

  23. 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

  24. Published

    Mean excitation energies of singly charged atomic anions with Z ≤ 18

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2019, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 52, 9, 6 p., 095004.

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

  25. Published

    Erratum: Unexpected differential sensitivity of nuclear spin-spin-coupling constants to bond stretching in BH4, NH4, and SiH4 [J. Chem. Phys. 113, 3121 (2000)]

    Sauer, Stephan P. A. & Raynes, W. T., 2001, In: Journal of Chemical Physics. 114, p. 9193

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

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

  27. 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

  28. 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

  29. A sum-over-states formulation of the diamagnetic contribution to the indirect nuclear spin-spin coupling constant

    Sauer, Stephan P. A., 1993, In: Journal of Chemical Physics. 98, 11, p. 9220-9221

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

  30. Published

    Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

    Sauer, Stephan P. A., Pitzner-Frydendahl, H. F., Buse, M., Jensen, H. J. A. & Thiel, W., 2015, In: Molecular Physics. 113, 13-14, p. 2026–2045 20 p.

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

  31. Published

    Mean Excitation Energies for Biomolecules: Glycine to DNA

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 28 Jul 2011, In: Advances in Quantum Chemistry. 62, p. 215-242

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

  32. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. I. Triply Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Molecular Physics. 81, 1, p. 87 118 p.

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

  33. Published

    Calculated rotational and vibrational g factors of LiH X 1S+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

    Sauer, Stephan P. A., Paidarová, I., Oddershede, J., Bak, K. L. & Ogilvie, J. F., 15 Mar 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 736-752

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

  34. Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH+, and BH

    Sauer, Stephan P. A. & Paidarová, I., 1995, In: Chemical Physics. 201, 2-3, p. 405-425

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

  35. 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

  36. Published

    Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li-

    Sauer, Stephan P. A., 1997, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 30, 17, p. 3773-3780

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

  37. Directional Characteristics of the Moments of the Dipole Oscillator Strength Distributions of Molecules: H2 and H2O

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 1993, In: Physical Review A (Atomic, Molecular and Optical Physics). 47, 2, p. 1123-1129

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

  38. 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

  39. Published

    Calculation of mean excitation energies

    Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 225-245 21 p. (Advances in Quantum Chemistry).

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

  40. Published

    Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

    Sauer, Stephan P. A., Ul Haq, I., Sabin, J. R., Oddershede, J., Christiansen, O. & Coriani, S., 2014, In: Molecular Physics. 112, 5-6, p. 751-761 11 p.

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

  41. Published

    Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods - CCSDR(3) versus CC3

    Sauer, Stephan P. A., Schreiber, M., Silva-Junior, M. R. & Thiel, W., 2009, In: Journal of Chemical Theory and Computation. 5, 3, p. 555-564

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

  42. Correlated Calculations of the Rotational g-tensor and Origin Independent Magnetizability Surface of BH

    Sauer, Stephan P. A., Oddershede, J. & Geertsen, J., 1992, In: Molecular Physics. 76, 2, p. 445-465

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

  43. 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

  44. 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

  45. Published

    David M. Bishop: esteemed colleague and dear friend

    Sauer, Stephan P. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 723-724

    Research output: Contribution to journal › Editorial › Research

  46. 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

  47. Published

    Molecular Electromagnetism: A Computational Chemistry Approach

    Sauer, Stephan P. A., Aug 2011, Oxford: Oxford University Press. 320 p.

    Research output: Book/Report › Book › Education

  48. Published

    Effective potential energy curves of the ground electronic state of CH+

    Sauer, Stephan P. A. & Spirko, V., 2013, In: Journal of Chemical Physics. 138, 2, 9 p., 024315.

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

  49. Published

    Rotational g-factor and spin-rotation constant of CH+

    Sauer, Stephan P. A., 2010, In: Journal of Chemical Physics. 133, 17, p. 171101 4 p.

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

  50. Correlated and Gauge Origin Independent Calculations of Magnetic Properties. II. Shielding Constants of Simple Singly Bonded Molecules

    Sauer, Stephan P. A., Paidarová, I. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 88, 5, p. 351-361

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

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