Stephan P. A. Sauer

Research output

Research output per year 1988 2000 2008 2010 2011 2012 2013 2015 2018 2019 2020

• 176 Journal article
• 12 Book chapter
• 3 Poster
• 3 Conference article
• 9 More
  • 2 Book
  • 2 Editorial
  • 1 Report
  • 1 Ph.D. thesis
  • 1 Conference abstract in proceedings
  • 1 Comment/debate
  • 1 Letter

Research output per year

Research output per year

Search results

• 2001

  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, S. P. A., 2001, In: Journal of Chemical Physics. 114, 20, p. 9192

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

  36 Citations (Scopus)

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

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

  20 Citations (Scopus)

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

  Sauer, S. 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

  62 Citations (Scopus)

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

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

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

  18 Citations (Scopus)

• 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, S. P. A., 2001, In: Journal of Chemical Physics. 115, 3, p. 1324-1334

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

  228 Citations (Scopus)

• Theoretical Investigation of Steric and Electronic Effects in Coenzyme B₁₂ Models

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

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

  65 Citations (Scopus)
• 2000

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

  Åstrand, P-O., Ramanujam, P. S., Hvilsted, S., Bak, K. L. & Sauer, S. 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

  101 Citations (Scopus)

• 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, S. P. A., 2000, In: Journal of Chemical Physics. 112, 9, p. 4173-4185

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

  128 Citations (Scopus)

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

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

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

  58 Citations (Scopus)

• Many-Particle Sturmians Applied to Molecules

  Avery, J. & Sauer, S. 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

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

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

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

  44 Citations (Scopus)

• 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, S. P. A., 2000, In: Journal of Chemical Physics. 112, 8, p. 3735-3746

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

  108 Citations (Scopus)

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

  Sauer, S. 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

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

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

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

  24 Citations (Scopus)

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

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

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

• 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, S. P. A., 2000, In: Journal of Chemical Physics. 112, 14, p. 6201-6208

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

  80 Citations (Scopus)

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

  Sauer, S. 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

  76 Citations (Scopus)
• 1999

  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, S. P. A. & Oddershede, J., 1999, In: Molecular Physics. 96, 11, p. 1595-1607

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

  29 Citations (Scopus)

• Calculations of the indirect nuclear spin-spin coupling constants of PbH₄

  Kirpekar, S. & Sauer, S. P. A., 1999, In: Theoretical Chemistry Accounts. 103, 2, p. 146-153

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

  • Nuclear Spin-Spin Coupling 100%
  • spin-spin coupling 83%
  • Spin-Spin Coupling Constant 81%
  • nuclear spin 63%
  • Random Phase Approximation 49%
  50 Citations (Scopus)

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

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

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

  • Sum Rule 100%
  • Oscillator Strength 77%
  • oscillator strengths 64%
  • sum rules 63%
  • Random Phase Approximation 50%
  6 Citations (Scopus)
• 1998

  A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule

  Sauer, S. P. A., 1998, In: Chemical Physics Letters. 297, 5-6, p. 475-483

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

  • Diatomic Molecule 100%
  • electric moments 85%
  • diatomic molecules 82%
  • electric dipoles 73%
  • Dipole Moment 68%
  20 Citations (Scopus)

• A second-order doubles correction to excitation energies in the random-phase approximation

  Christiansen, O., Bak, K. L., Koch, H. & Sauer, S. P. A., 1998, In: Chemical Physics Letters. 284, 1-2, p. 47-55 9 p.

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

  28 Citations (Scopus)

• Calculated spin-spin coupling surfaces in the water molecule: prediction and analysis of J(O,H), J(O, D) and J(H, D) in water isotopomers

  Wigglesworth, R. D., Raynes, W. T., Sauer, S. P. A. & Oddershede, J., 1998, In: Molecular Physics. 94, 5, p. 851-862

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

  95 Citations (Scopus)

• Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

  Dalskov, E. K. & Sauer, S. P. A., 1998, In: Journal of Physical Chemistry A. 102, 27, p. 5269-5274

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

  • Polarizability 100%
  • boxes 92%
  • Black 86%
  • molecules 52%
  • approximation 50%
  70 Citations (Scopus)

• Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

  Enevoldsen, T., Oddershede, J. & Sauer, S. P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284

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

  • Nuclear Spin-Spin Coupling 100%
  • Coupled Cluster Singles and Doubles Theory 87%
  • spin-spin coupling 83%
  • Spin-Spin Coupling Constant 81%
  • nuclear spin 63%
  270 Citations (Scopus)

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

  Sauer, S. 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

  48 Citations (Scopus)
• 1997

  Calculation, with the inclusion of vibrational corrections, of the dc-electrifield-induced second-harmonic-generation hyperpolarizability of methane

  Bishop, D. M. & Sauer, S. P. A., 1997, In: Journal of Chemical Physics. 107, 20, p. 8503-8509

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

  46 Citations (Scopus)

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

  Sauer, S. 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

  • propagation 100%
  • correlation coefficients 92%
  • polarization 90%
  • approximation 88%
  • dipoles 62%
  137 Citations (Scopus)

• 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, S. P. A. & Oddershede, J., 1997, In: Molecular Physics. 92, 1, p. 77-88

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

  78 Citations (Scopus)

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

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

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

  9 Citations (Scopus)

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

  Sauer, S. 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

  15 Citations (Scopus)
• 1996

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

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

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

  30 Citations (Scopus)
• 1995

  Calculated molecular mean excitation energies for some small molecules

  Sauer, S. P. A., Sabin, J. R. & Oddershede, J., 1995, In: Nuclear Instruments and Methods in Physics Reseach B. 100, 4, p. 458-463

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

  31 Citations (Scopus)

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

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

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

  25 Citations (Scopus)

• Magnetic Properties of Molecules

  Oddershede, J. & Sauer, S. P. A., 1995, Winter School in Theoretical Chemistry : Calculation of NMR Parameters. Pyykkö, P. & Sundholm, D. (eds.). University of Helsinki

  Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
• 1994

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

  Sauer, S. 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

  63 Citations (Scopus)

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

  Sauer, S. 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

  44 Citations (Scopus)

• Correlated Dipole Oscillator Sum Rules

  Packer, M. J., Sauer, S. P. A. & Oddershede, J., 1994, In: Journal of Chemical Physics. 100, 12, p. 8969-8975

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

  31 Citations (Scopus)

• Correlated dipole polarizabilities and dipole moments of the halides HX and CH₃X (X=F, Cl and Br)

  Packer, M. J., Dalskov, E. K., Sauer, S. P. A. & Oddershede, J., 1994, In: Theoretical Chemistry Accounts. 89, 5-6, p. 323-333

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

  28 Citations (Scopus)

• Correlated polarization propagator calculations of static polarizabilities

  Sauer, S. P. A. & Oddershede, J., 1994, In: International Journal of Quantum Chemistry. 50, 5, p. 317-322

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

  41 Citations (Scopus)

• Evaluation of Adiabatic and Nonadiabatic Effects from the Vibration-rotational Spectra of LiH X ¹S⁺

  Ogilvie, J. F., Sauer, S. P. A. & Oddershede, J., 1994, In: Chemical Physics Letters. 228, p. 183-190

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

  33 Citations (Scopus)

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

  Sauer, S. 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

  39 Citations (Scopus)

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

  Sauer, S. 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

  25 Citations (Scopus)
• 1993

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

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

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

  6 Citations (Scopus)

• Calculation of the Verdet Constants for H₂, N₂, CO and FH

  Parkinson, W. A., Sauer, S. P. A., Oddershede, J. & Bishop, D. M., 1993, In: Journal of Chemical Physics. 98, p. 487-495

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

  41 Citations (Scopus)

• Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

  Sauer, S. P. A. & Oddershede, J., 1993, Nuclear Magnetic Shieldings and Molecular Structure. Tossel, J. A. (ed.). Amsterdam: Kluwer Academic Publishers, p. 351-365

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

• Correlated Propagator Calculations of Magnetic and Electric Response Properties

  Sauer, S. P. A., 1993, Odense.

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

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

  Sauer, S. 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

  20 Citations (Scopus)

• Paramagnetism of closed shell diatomic hydrides with six valence electrons

  Sauer, S. 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

  46 Citations (Scopus)
• 1992

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

  Sauer, S. 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

  45 Citations (Scopus)