Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2010
- Published
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., 2009, 11, 3987–3995)
Provasi, P. F. & Sauer, Stephan P. A., 10 Nov 2010, In: Physical Chemistry Chemical Physics. 12, 45, p. 15132 1 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
Silva-Junior, M. R., Sauer, Stephan P. A., Schreiber, M. & Thiel, W., 2010, In: Molecular Physics. 108, 3 & 4, p. 453-465Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
Kjær, H., Sauer, Stephan P. A. & Kongsted, J., 2010, In: Journal of Chemical Physics. 133, 14, p. 144106 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2010, In: Journal of Chemical Physics. 133, 17, p. 174318 13 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Comparison of the Directional Characteristics of Swift Ion Excitation for Two Small Biomolecules: Glycine and Alanine
Bruun-Ghalbia, S., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2010, In: European Physical Journal D : Atomic, Molecular and Optical Physics. 60, p. 71-76Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Mean Excitation Energies and Energy Deposition Characteristics of Bio-Organic Molecules
Bruun-Ghalbia, S., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2010, In: Journal of Physical Chemistry B. 114, 1, p. 633-637Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Optimized Basis Sets for the calculation of Indirect Nuclear Spin-Spin Coupling Constants Involving the Atoms B, Al, Si, P and Cl
Provasi, P. F. & Sauer, Stephan P. A., 2010, In: Journal of Chemical Physics. 133, 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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 - 2897Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 44-52Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The Effect of Solvation on the Mean Excitation Energy of Glycine
Aidas, K., Kongsted, J., Sabin, J. R., Oddershede, J., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2010, In: The Journal of Physical Chemistry Letters. 1, p. 242-245Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 20335-20341Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
Yachmenev, A., Yurchenko, S. N., Paidarová, I., Jensen, P., Thiel, W. & Sauer, Stephan P. A., 2010, In: Journal of Chemical Physics. 132, 11, p. 114305Research output: Contribution to journal › Journal article › Research › peer-review
- 2009
- Published
Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons
Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S. & Sauer, Stephan P. A., 25 Sep 2009, In: Journal of Physical Chemistry A. 113, p. 11995 12012 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Partial Charges as Reactivity Descriptors for Nitrido Complexes
Hedegård, E. D., Bendix, Jesper & Sauer, Stephan P. A., 3 Jul 2009, In: Journal of Molecular Structure: THEOCHEM. 913, p. 1-7Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 3987-3995Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 555-564Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the Relation between the Non-adiabatic Vibrational Reduced Mass and the Electric Dipole Moment Gradient of a Diatomic Molecule
Kjær, H. & Sauer, Stephan P. A., 2009, In: Theoretical Chemistry Accounts. 122, 3-4, p. 137-134Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics
Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Kongsted, J., 2009, In: Journal of Chemical Physics. 130, 13, p. 134508 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2008
- Published
A comparison of Møller-Plesset and coupled cluster linear response theory methods for the calculation of dipole oscillator strength sum rules and C6 dispersion coefficients
Paidarová, I. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1415-1436Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- Published
Atomic partition of the optical rotatory power of methylhydroperoxide
Sánchez, M., Ferraro, M. B., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 2008, In: Journal of Chemical Physics. 128, p. 064318 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Schreiber, M., Silva-Junior, M. R., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 128, 13, p. 134110/1-25 25 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
Silva-Junior, M. R., Schreiber, M., Sauer, Stephan P. A. & Thiel, W., 2008, In: Journal of Chemical Physics. 129, 10, p. 104103 14 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculations of polarizabilities and their gradients for electron energy-loss spectroscopy
Paidarová, I., Curík, R. & Sauer, Stephan P. A., 2008, In: Collection of Czechoslovak Chemical Communications. 73, 11, p. 1509-1524Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 267-277Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the aromaticity of tetrathiafulvalene cations
Nielsen, Mogens Brøndsted & Sauer, Stephan P. A., 2008, In: Chemical Physics Letters. 453, 4-6, p. 136-139Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1259-1261Research output: Contribution to journal › Journal article › Research › peer-review
- 2007
- 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
- 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
- 2006
- 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 -8817Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1019-1027Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 114108Research output: Contribution to journal › Journal article › Research › peer-review
- 2005
- 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. 631-639Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 185-208Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 6555-6564Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 161-183Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 319-334Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 469-490Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1747-1758Research output: Contribution to journal › Journal article › Research › peer-review
- 2004
- 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. 591-599Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 5393-5398Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 671-686Research output: Contribution to journal › Journal article › Research › peer-review
- 2003
- 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. 6830-6845Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 3849-3870Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 62-63Research output: Contribution to journal › Editorial › Research
- 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. 4748-4754Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 231-248Research output: Contribution to journal › Journal article › Research › peer-review
- 2002
- 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. 1424-1434Research output: Contribution to journal › Journal article › Research › peer-review
ID: 9770
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Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
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Solution manual to molecular electromagnetism: a computational chemistry approach
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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