Dr. Stephan P. A. Sauer
Department of Chemistry
University of Copenhagen, Denmark
Associate Professor
Email: [email protected]
Qualifications
1993 Ph.D., University of Odense, Denmark
1988 M.Sc., Ludwig-Maximilians-University, Germany
Publications (selected)
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Molecular Electromagnetism. A Computational Chemistry Approach, (2011)OxfordUniversityPress
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H. Kjær, S. P. A. Sauer, J. Kongsted, Y. Yu. Rusakov, and L. B. Krivdin: Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin-spin coupling constants: Carbocycles Chem. Phys. 381, 35-43 (2011)
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S. P. A. Sauer, I. Paidarová, J. Oddershede, K. L. Bak and J. F. Ogilvie: Calculated rotational and vibrational g factors of LiHX1Σ+and evaluation of parameters in radial functions from rotational and vibration-rotational spectra, Int. J. Quantum Chem. 111, 736-752 (2011)
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H. Kjær, S. P. A. Sauer and J. Kongsted: Benchmarking the multipole shielding polarizability / reaction field approach to solvation against QM/MM. Applications to the shielding constants of N-methylacetamide J. Chem. Phys. 134, 044514 (2011)
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S. P. A. Sauer, J. Oddershede and J. R. Sabin:The Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA NucleobasesJ. Phys. Chem. C 114, 20335-20341 (2010)
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P. F. Provasi and S. P. A. Sauer: Amendment: Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals Phys. Chem. Chem. Phys. 12, 15132 (2010)
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J. R. Sabin, J. Oddershede, R. Cabrera-Trujillo, S. P. A. Sauer, E. Deumens, and Y. Öhrn: Stopping Power of Molecules for Fast Ions Mol. Phys. 108, 2891–2897 (2010)
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M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer and W. Thiel:Benchmarks of electronically excited states: Basis set effects on CASPT2 results, J. Chem. Phys. 133, 174318 (2010)
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S. P. A. Sauer:Rotational g-factor and spin-rotation constant of CH+, J. Chem. Phys. 133, 171101 (2010)
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H. Kjær, S. P. A. Sauer and J. Kongsted:Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2) and SOPPA(CCSD) versus CCSDJ. Chem. Phys. 133, 144106 (2010)
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P. F. Provasi and S. P. A. Sauer: Optimized Basis Sets for the Calculation of Indirect Nuclear Spin-Spin Coupling Constants Involving the Atoms B, Al, Si, P and Cl J. Chem. Phys. 133, 054308 (2010)
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A. Yachmenev, S. N. Yurchenko, I. Paidarová, P. Jensen, W. Thiel and S. P. A. Sauer:Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion modeJ. Chem. Phys. 132, 114305 (2010)
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M. R. Silva-Junior, S. P.A. Sauer, M. Schreiber and W. Thiel: Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 Mol. Phys. 108, 453-465 (2010)
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S. Bruun-Ghalbia, S. P.A. Sauer, J. Oddershede and J. R. Sabin:Comparison of the Directional Characteristics of SwiftIon Excitation for Two Small Biomolecules: Glycine and AlanineEur. Phys. J. D 60, 71-76 (2010)
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S. Bruun-Ghalbia, S. P.A. Sauer, J. Oddershede and J. R. Sabin: Mean Excitation Energies and Energy Deposition Characteristics of Bio-Organic Molecules J. Phys. Chem. B 144, 633-637 (2010)
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Y. Yu. Rusakov, L. B. Krivdin, S. P. A. Sauer, E. P. Levanova and G. G. Levkovskaya:Structural trends of77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenesMagn. Res. Chem. 48, 44-52 (2010)
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K. Aidas, J. Kongsted, J. R. Sabin, J. Oddershede, K. V. Mikkelsen, and S. P. A. Sauer:The Effect of Solvation on the Mean Excitation Energy of GlycineJ. Phys. Chem. Lett. 1, 242-245 (2010)
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H. Kjær and S. P. A. Sauer: On the Relation between the Non-adiabatic Vibrational Reduced Mass and the Electric Dipole Moment Gradient of a Diatomic MoleculeTheor. Chem. Acc.122, 137-143 (2009)
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S. P. A. Sauer, M. Schreiber, M. R. Silva-Junior and W. Thiel: Benchmarks for electronically excited states: A comparison of noniterative and iterative triples corrections in linear response coupled cluster methods - CCSDR(3) versus CC3 J. Chem. Theory Comput. 5, 555-564 (2009)
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P. F. Provasi and S. P. A. Sauer: Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals Phys. Chem. Chem. Phys. 11, 3987-3995 (2009)
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