Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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176 - 200 out of 260Page size: 25
  1. 2008
  2. 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

  3. Published

    On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

    Kongsted, J., Aidas, K., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2008, In: Journal of Chemical Theory and Computation. 4, 2, p. 267-277

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

  4. Published

    On the aromaticity of tetrathiafulvalene cations

    Nielsen, Mogens Brøndsted & Sauer, Stephan P. A., 2008, In: Chemical Physics Letters. 453, 4-6, p. 136-139

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

  5. 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

  6. 2007
  7. Published

    Correlated Linear Response Calculations of the C6 Dispersion Coefficients of Hydrogen Halides

    Sauer, Stephan P. A. & Paidarová, I., 2007, In: Computing Letters. 3, 2-4, p. 399-421 23 p.

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

  8. Published

    Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2007, In: Journal of Chemical Physics. 126, p. 154111/1-14 14 p.

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

  9. 2006
  10. Published

    Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole Oscillator Strength Distribution of Glycine and Its Zwitterion

    Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2006, In: Journal of Physical Chemistry A. 110, 28, p. 8811 -8817

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

  11. Published

    On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape

    Provasi, P. F. & Sauer, Stephan P. A., 2006, In: Journal of Chemical Theory and Computation. 2, 4, p. 1019-1027

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

  12. 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

  13. 2005
  14. Published

    Analysis of pure rotational and vibration-rotational spectra of NaCl X 1S+ and quantum-chemical calculation of related molecular properties

    Ogilvie, J. F., Jensen, H. J. A. & Sauer, Stephan P. A., 2005, In: Journal of the Chinese Chemical Society. 52, 4, p. 631-639

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

  15. Published

    Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods

    Paidarová, I. & Sauer, Stephan P. A., 2005, In: Advances in Quantum Chemistry. 48, p. 185-208

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

  16. Published

    Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes

    Provasi, P. F., Aucar, G. A., Sanchez, M., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 2005, In: Journal of Physical Chemistry A. 109, 29, p. 6555-6564

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

  17. 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

  18. Published

    Quantum-Chemical Calculations of Radial Functions for Rotational and Vibrational g Factors, Electric Dipolar Moment and Adiabatic Corrections to the Potential Energy for Analysis of Spectra of HeH+

    Sauer, Stephan P. A., Jensen, H. J. A. & Ogilvie, J. F., 2005, In: Advances in Quantum Chemistry. 48, p. 319-334

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

  19. 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

  20. 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

  21. 2004
  22. Published

    First principle calculations of 113Cd chemical shifts for proteins and model systems

    Hemmingsen, Lars Bo Stegeager, Olsen, L., Antony, J. & Sauer, Stephan P. A., 2004, In: Journal of Biological Inorganic Chemistry. 9, 5, p. 591-599

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

  23. Published

    Large Long-Range F-F Indirect Spin-Spin Coupling Constants. Prediction of Measurable F-F Couplings over a Few Nanometers

    Provasi, P. F., Aucar, G. A. & Sauer, Stephan P. A., 2004, In: Journal of Physical Chemistry A. 108, 25, p. 5393-5398

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

  24. Published

    Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8 - Monocycloalkanes

    Sauer, Stephan P. A. & Krivdin, L. B., 2004, In: Magnetic Resonance in Chemistry. 42, 8, p. 671-686

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

  25. 2003
  26. Published

    Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

    Ligabue, A., Sauer, Stephan P. A. & Lazzeretti, P., 2003, In: Journal of Chemical Physics. 118, p. 6830-6845

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

  27. Published

    Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation

    Nielsen, C. B., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Chemical Physics. 119, p. 3849-3870

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

  28. Published

    Special Issue on Nuclear Magnetic Resonance Spin-Spin Coupling Constants-Calculations and Measurements

    Sauer, Stephan P. A., 2003, In: International Journal of Molecular Sciences. 4, 3, p. 62-63

    Research output: Contribution to journal › Editorial › Research

  29. Published

    Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F)NMR Couplings: A Comparison of SOPPA and DFT Methods

    Barone, V., Provasi, P. F., Peralta, J. E., Snyder, J. P., Sauer, Stephan P. A. & Contreras, R. H., 2003, In: Journal of Physical Chemistry A. 107, 23, p. 4748-4754

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

  30. 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

  31. 2002
  32. Published

    Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects

    Olsen, L., Christiansen, O., Hemmingsen, L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2002, In: Journal of Chemical Physics. 116, p. 1424-1434

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

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