Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2010
- 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
- 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
- 2011
- Published
David M. Bishop: esteemed colleague and dear friend
Sauer, Stephan P. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 723-724Research output: Contribution to journal › Editorial › Research
- Published
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods
Arcisauskaité, V., Melo, J. I., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 2011, In: Journal of Chemical Physics. 135, 044306, 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin spin coupling constants: Carbocycles
Kjær, H., Sauer, Stephan P. A., Kongsted, J., Rusakov, Y. Y. & Krivdin, L. B., 18 Jan 2011, In: Chemical Physics. 381, p. 35 43 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Benchmarking the multipole shielding polarizability / reaction field approach to solvation against QM/MM. Applications to the shielding constants of N-methylacetamide
Kjær, H., Sauer, Stephan P. A. & Kongsted, J., 25 Jan 2011, In: Journal of Chemical Physics. 134, 4, p. 044514 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) Complete Basis Set Limit Isotropic Nuclear Magnetic Shieldings via affordable DFT/CBS Calculations
Kupka, T., Stachow, M., Nieradka, M., Kaminsky, J., Pluta, T. & Sauer, Stephan P. A., 9 Mar 2011, In: Magnetic Resonance in Chemistry. 49, 4, p. 231-236Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculated rotational and vibrational g factors of LiH X 1S+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra
Sauer, Stephan P. A., Paidarová, I., Oddershede, J., Bak, K. L. & Ogilvie, J. F., 15 Mar 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 736-752Research output: Contribution to journal › Journal article › Research › peer-review
- Published
David M. Bishop Curriculum Vitae
Sauer, Stephan P. A., 15 Mar 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 725Research output: Contribution to journal › Journal article › Research
- Published
Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance
Bendix, Jesper, Anthon, Christian, Schau-Magnussen, M., Brock-Nannestad, Theis, Vibenholt, J., Rehman, M. & Sauer, Stephan P. A., 6 Apr 2011, In: Angewandte Chemie International Edition. 50, 19, p. 4480-4483Research output: Contribution to journal › Journal article › Research › peer-review
- Published
An Isofagomine Analogue with an Amidine at the Pseudoanomeric Position
Lindbäck, E., López, Ó., Fernández-Bolaños, J. G., Sauer, Stephan P. A. & Bols, Mikael, 6 May 2011, In: Organic Letters. 13, 11, p. 2908-2911Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts
Christensen, A. S., Sauer, Stephan P. A. & Jensen, Jan Halborg, 1 Jun 2011, In: Journal of Chemical Theory and Computation. 7, 7, p. 2078 2084 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy
Pagola, G. I., Ferraro, M. B., Pelloni, S., Lazzeretti, P. & Sauer, Stephan P. A., 1 Jun 2011, In: Theoretical Chemistry Accounts. 129, 3-5, p. 359-366 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Mean Excitation Energies for Biomolecules: Glycine to DNA
Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 28 Jul 2011, In: Advances in Quantum Chemistry. 62, p. 215-242Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Molecular Electromagnetism: A Computational Chemistry Approach
Sauer, Stephan P. A., Aug 2011, Oxford: Oxford University Press. 320 p.Research output: Book/Report › Book › Education
- Published
Erratum: Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy
Pagola, G. I., Ferraro, M. B., Pelloni, S., Lazzeretti, P. & Sauer, Stephan P. A., 12 Aug 2011, In: Theoretical Chemistry Accounts. 130, 1, p. 127 1 p.Research output: Contribution to journal › Comment/debate › Research › peer-review
- Published
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation
Kjær, H., Sauer, Stephan P. A. & Kongsted, J., 26 Aug 2011, In: Journal of Computational Chemistry. 32, 15, p. 3168-3174 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Pople style basis sets for the calculation of NMR spin-spin coupling constants: the 6-31G-J and 6-311G-J basis sets
Kjær, H. & Sauer, Stephan P. A., 24 Oct 2011, In: Journal of Chemical Theory and Computation. 7, 12, p. 4070 4076 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Optimized Basis sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d atoms Sc–Zn
Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 14 Nov 2011, In: Journal of Chemical Theory and Computation. 7, 12, p. 4077 4087 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 2012
- Published
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
Paidarová, I. & Sauer, Stephan P. A., 2012, In: A I P Conference Proceedings. 1504, p. 695-698 4 p.Research output: Contribution to journal › Conference article › Research › peer-review
- Published
Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants
Provasi, P. F., Caputo, M. C., Sauer, Stephan P. A., Alkorta, I. & Elguero, J., 2012, In: Theoretical and Computational Chemistry. 998, p. 98-105 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods
Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 46, p. 16070-16079 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Buczek, A., Kupka, T., Sauer, Stephan P. A. & Broda, M. A., 2012, In: Journal of Molecular Modeling. 18, 6, p. 2471-2478 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds
Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 8, p. 2651-2657Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals
Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 30, p. 10669-10676 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study
Kjær, H., Nielsen, M. R., Pagola, G. I., Ferraro, M. B., Lazzeretti, P. & Sauer, Stephan P. A., 2012, In: Journal of Computational Chemistry. 33, 23, p. 1845-1853 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoethyne
Faber, R. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 47, p. 16440-16447 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the importance of excited state dynamic response electron correlation in polarizable embedding methods
Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Jensen, H. J. A. & Kongsted, J., 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones
Kuhlman, T. S., Sauer, Stephan P. A., Sølling, Theis Ivan & Møller, K. B., 2012, In: Journal of Chemical Physics. 137, 22, 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Theory and calculation of stopping cross sections of nucleobases for swift ions
Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2012, Radiation damage in biomolecular systems: biological and medical physics, biomedical engineering. Gómez-Tejedor, G. G. & Fuss, M. C. (eds.). Springer Science+Business Media, p. 191-200 10 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results
Kong, Q., Kjær, K. S., Haldrup, K., Sauer, Stephan P. A., Brandt van Driel, T., Christensen, M., Nielsen, M. M. & Wulff, M., 17 Jan 2012, In: Chemical Physics. 393, 1, p. 117–122Research output: Contribution to journal › Journal article › Research › peer-review
- 2013
- Published
Effective potential energy curves of the ground electronic state of CH+
Sauer, Stephan P. A. & Spirko, V., 2013, In: Journal of Chemical Physics. 138, 2, 9 p., 024315.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
Kupka, T., Stachów, M., Kaminsky, J. & Sauer, Stephan P. A., 2013, In: Magnetic Resonance in Chemistry. 51, 8, p. 482-489 8 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline
Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Christiansen, O., Jensen, H. J. A. & Kongsted, J., 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride
Rusakov, Y. Y., Krivdin, L. B., Østerstrøm, Freja From, Sauer, Stephan P. A., Potapov, V. A. & Amosova, S. V., 2013, In: Physical Chemistry Chemical Physics. 15, 31, p. 13101-13107 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Glycine: theory of the interaction with fast ion radiation
Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2013, Glycine. Vojak, W. (ed.). Nova Science Publishers, p. 79-96 18 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles
Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2013, In: Magnetic Resonance in Chemistry. 51, 10, p. 630-635 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands
Morsing, T. J., Sauer, Stephan P. A., Weihe, Høgni, Bendix, Jesper & Døssing, Anders Rørbæk, 2013, In: Inorganica Chimica Acta. 396, p. 72-77 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
On the determination of the mean excitation energy of water
Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 2013, Advances in quantum chemistry. Elsevier, p. 63-77 15 p. (Advances in Quantum Chemistry, Vol. 65).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
Optimizing the structure of Tetracyanoplatinate(II): a comparison of relativistic density functional theory methods
Dohn, A. O., Møller, K. B. & Sauer, Stephan P. A., 2013, In: Current Inorganic Chemistry. 3, 3, p. 213-219 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone
Kuhlman, T. S., Sauer, Stephan P. A., Sølling, Theis Ivan & Møller, K. B., 2013, In: E P J Web of Conferences. 41, 3 p., 02033.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Raman af hvide pigmenter
Reeler, N. E. A., Nielsen, O. F., Sauer, Stephan P. A., Kjærgaard, Henrik Grum, Borring, N., Filtenborg, T., Vila, A. & Wadum, J., 2013, In: Dansk Kemi. 94, 12, p. 30-34 4 p.Research output: Contribution to journal › Journal article › Research
ID: 9770
Most downloads
-
1217
downloads
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
346
downloads
Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
Published -
289
downloads
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Research output: Contribution to journal › Journal article › Research › peer-review
Published