Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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201 - 225 out of 260Page size: 25
  1. 2002
  2. Published

    Infrared spectra of CO in absorption and evaluation of radial functions for potential energy and electric dipolar moment

    Ogilvie, J. F., Cheah, S., Lee, Y. & Sauer, Stephan P. A., 2002, In: Theoretical Chemistry Accounts. 108, 2, p. 85-97

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

  3. Published

    Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings

    Krivdin, L. B., Sauer, Stephan P. A., Peralta, J. E. & Contreras, R. H., 2002, In: Magnetic Resonance in Chemistry. 40, 3, p. 187-194

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

  4. 2001
  5. 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

  6. Published

    A multipole second order Møller-Plesset solvent reaction field method

    Nielsen, C. B., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, p. 7753-7760 8 p.

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

  7. Published

    Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures

    Åstrand, P., Bak, K. L. & Sauer, Stephan P. A., 2001, In: Chemical Physics Letters. 343, 1-2, p. 171-177

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

  8. Published

    Erratum: Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C,H), 1J(C,C), 2J(C,H), and 3J(H,H) [J. Chem. Phys.112, 3735 (2000)]

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 20, p. 9192

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

  9. 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

  10. Published

    Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation

    Sauer, Stephan P. A., Raynes, W. T. & Nicholls, R. A., 2001, In: Journal of Chemical Physics. 115, 13, p. 5994-6004

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

  11. Published

    Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations

    Enevoldsen, T., Rasmussen, T. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 1, p. 84-88

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

  12. 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

  13. 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

  14. 2000
  15. 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

  16. Published

    Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials

    Åstrand, P., Ramanujam, P. S., Hvilsted, S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Journal of the American Chemical Society. 122, 14, p. 3482-3487

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

  17. Published

    Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

    Bak, K. L., Koch, H., Oddershede, J., Christiansen, O. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 9, p. 4173-4185

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

  18. Published

    Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies

    Åstrand, P., Sommer-Larsen, P., Hvilsted, S., Ramanujan, P. S., Bak, K. L. & Sauer, Stephan P. A., 2000, In: Chemical Physics Letters. 325, 1-3, p. 115-119

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

  19. 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

  20. Published

    Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 2, p. 736-746

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

  21. Published

    Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C,H), 1J(C,C), 2J(C,H), and 3J(H,H)

    Wigglesworth, R. D., Raynes, W. T., Kirpekar, S., Oddershede, J. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 8, p. 3735-3746

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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 1999
  28. 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

  29. Published

    Calculated nuclear shielding surfaces in the water molecule: prediction and analysis of s(O), s(H) and s(D) in water isotopomers

    Wigglesworth, R. D., Raynes, W. T., Sauer, Stephan P. A. & Oddershede, J., 1999, In: Molecular Physics. 96, 11, p. 1595-1607

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

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