Stephan P. A. Sauer

Professor

Department of Chemistry
Universitetsparken 5
2100 København Ø
- sauer@chem.ku.dk
- https://chem.ku.dk/research_sections/physchem/sauer-group/
- https://sites.google.com/site/spasauer/
Phone: +4535320268

ORCID: 0000-0003-4812-0522

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2024
Published
Reduced density matrix formulation of quantum linear response
Von Buchwald, T. J., Ziems, K. M., Kjellgren, E. R., Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 25 Apr 2024, arxiv.org, 27 p.
Research output: Working paper › Preprint › Research
E-pub ahead of print
Which options exist for NISQ-friendly linear response formulations?
Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 25 Apr 2024, (E-pub ahead of print) In: Journal of Chemical Theory and Computation. 15 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Nagy, D., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Kjellgren, E. R., Ziems, K. M., Fitzpatrick, A., Knecht, S., Kongsted, J., Coriani, S. & Sauer, Stephan P. A., 24 Apr 2024, arxiv.org, 18 p.
Research output: Working paper › Preprint › Research
Accepted/In press
Subspace methods for the simulation of molecular response properties on a quantum computer
Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 23 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation.
Research output: Contribution to journal › Journal article › Research › peer-review
Accepted/In press
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
Wu, H., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 22 Apr 2024, (Accepted/In press) In: Magnetic Resonance in Chemistry.
Research output: Contribution to journal › Journal article › Research › peer-review
Accepted/In press
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
Jensen, Phillip Wagner Kastberg, Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J. & Sauer, Stephan P. A., 17 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Coriani, S., Knecht, S. & Kongsted, J., 27 Mar 2024, In: The Journal of Chemical Physics. 160, 8 p., 124114.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Subspace methods for the simulation of molecular response properties on a quantum computer
Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, Juliane Holst, Ziems, K. M., Coriani, S., Sauer, Stephan P. A. & Kongsted, J., 19 Feb 2024, arxiv.org, 35 p.
Research output: Working paper › Preprint › Research
Published
On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
Jessen, L. M. & Sauer, Stephan P. A., 8 Feb 2024, In: The Journal of Chemical Physics. 160, 6, 16 p., 064102.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Exploring Alternate Methods for Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants
Gleeson, R., Aggelund, P. A., Østergaard, Frederik Cornelius, Schaltz, K. F. & Sauer, Stephan P. A., 1 Feb 2024, In: Journal of Chemical Theory and Computation. 20, 3, p. 1228–1243 16 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
Fuglsbjerg, Juliane Holst, Nagy, D., Jensen, H. J. A. & Sauer, Stephan P. A., 2024, arxiv.org, 19 p.
Research output: Working paper › Preprint › Research
Published
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases
Ekstrøm, Anna Thorn, Hansen, Vera Staun & Sauer, Stephan P. A., 2024, In: International Journal of Molecular Sciences (Online). 25, 6, 28 p., 3118.
Research output: Contribution to journal › Journal article › Research › peer-review
2023
Published
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
Wu, H., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 21 Dec 2023, arxiv.org, 15 p.
Research output: Working paper › Preprint › Research
Published
Which options exist for NISQ-friendly linear response formulations?
Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Kongsted, J. & Coriani, S., 21 Dec 2023, arxiv.org, 50 p.
Research output: Working paper › Preprint › Research
Published
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
Jensen, Phillip Wagner Kastberg, Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J. & Sauer, Stephan P. A., 19 Dec 2023, arxiv.org, 17 p.
Research output: Working paper › Preprint › Research
Published
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, Phillip Wagner Kastberg, Sauer, Stephan P. A., Coriani, S., Knecht, S. & Kongsted, J., 4 Dec 2023, arxiv.org, 19 p.
Research output: Working paper › Preprint › Research
Published
On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
Jessen, L. M. & Sauer, Stephan P. A., 1 Dec 2023, arxiv.org, 12 p.
Research output: Working paper › Preprint › Research
Published
Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants
Gleeson, R., Aggelund, P. A., Østergaard, Frederik Cornelius, Schaltz, K. F. & Sauer, Stephan P. A., 2 Nov 2023, p. 43, (ChemRxiv).
Research output: Working paper › Preprint › Research
Published
Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory
Summa, F. F., Andersen, J. H., Lazzeretti, P., Sauer, Stephan P. A., Monaco, G., Coriani, S. & Zanasi, R., 5 Oct 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 7242-7259 18 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Theoretical Investigations of Dye-Sensitized Solar Cells
Chen, Jing, Vishart, A. L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 8 Aug 2023, In: Journal of Nanotechnology and Nanomaterials. 4, 2, p. 38-54 17 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A theoretical study of hydrogen abstraction reactions inguanosine and uridine
Schaltz, K. F. & Sauer, Stephan P. A., 3 May 2023, In: International Journal of Molecular Sciences (Online). 24, 9, 12 p., 8192.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method
Sanz Rodrigo, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 28 Mar 2023, In: The Journal of Chemical Physics. 158, 12, 10 p., 124118.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations
Gleeson, R., Andersen, C. L., Rapta, P., Machata, P., Christensen, Jørn Bolstad, Hammerich, Ole & Sauer, Stephan P. A., 8 Feb 2023, In: International Journal of Molecular Sciences (Online). 24, 4, 17 p., 3447.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
¹³C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
Moustafa, H., Larsen, F. H., Madsen, Anders Østergaard & Sauer, Stephan P. A., 2023, In: Magnetochemistry. 9, 8, 15 p., 192.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site
O'Shea, C. A., Fromsejer, R., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 2023, In: Physical Chemistry Chemical Physics. 25, p. 12277-12283 7 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The importance of solvent effects in calculations of NMR coupling constants at the doubles corrected Higher Random-Phase Approximation
Jessen, L. M., Reinholdt, P., Kongsted, J. & Sauer, Stephan P. A., 2023, In: Magnetochemistry. 9, 4, 14 p., 102.
Research output: Contribution to journal › Journal article › Research › peer-review
2022
Published
Implicit and explicit solvent models have opposite effects on radiation damage rate constant for thymine
Sørensen, Lea Northcote & Sauer, Stephan P. A., 21 Sep 2022, In: Advances in Quantum Chemistry. 85, p. 245-265 21 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Magnesium(II)‐ATP Complexes in 1‐Ethyl‐3‐Methylimidazolium Acetate Solutions Characterized by ³¹Mg β‐Radiation‐Detected NMR Spectroscopy
Mcfadden, R. M. L., Szunyogh, D., Bravo-frank, N., Chatzichristos, A., Dehn, M. H., Fujimoto, D., Jancsó, A., Johannsen, S., Kálomista, I., Karner, V. L., Kiefl, R. F., Larsen, F. H., Lassen, J., Levy, C. D. P., Li, R., Mckenzie, I., Mcphee, H., Morris, G. D., Pearson, M. R., Sauer, S. P. A. & 5 others, Sigel, R. K. O., Thulstrup, Peter Waaben, Macfarlane, W. A., Hemmingsen, Lars Bo Stegeager & Stachura, M., 26 Aug 2022, In: Angewandte Chemie International Edition. 61, 35, 8 p., e202207137.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits
Lino, J. B. D. R., Gonçalves, M. A., Sauer, Stephan P. A. & Ramalho, T. C., 21 Apr 2022, In: Magnetochemistry. 8, 5, 15 p., 47.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A Tale of Two Vectors: A Lanczos Algorithm For Calculating RPA Mean Excitation Energies
Zamok, L., Coriani, S. & Sauer, Stephan P. A., 3 Jan 2022, In: The Journal of Chemical Physics. 156, 1, 16 p., 014102.
Research output: Contribution to journal › Journal article › Research › peer-review
2021
Published
On the unexpected accuracy of the M06L functional in the calculation of ¹J_FC spin-spin coupling constants
de Giovanetti, M., Bitencourt, L. F. F., Cormanich, R. & Sauer, Stephan P. A., 14 Dec 2021, In: Journal of Chemical Theory and Computation. 17, 12, p. 7712–7723 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group
Zarycz, M. N. C., Provasi, P. F., Vallejos, M. M. & Sauer, Stephan P. A., Dec 2021, In: Trends in Physical Chemistry. 21, p. 41-54 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation
Kurutos, A., Kamounah, Fadhil S, Dobrikov, G. M., Pittelkow, Michael, Sauer, Stephan P. A. & Hansen, P. E., 4 Oct 2021, In: Magnetic Resonance in Chemistry. 59, 11, p. 1116-1125 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br
Svendsen, C. S. & Sauer, Stephan P. A., 4 Oct 2021, In: Magnetic Resonance in Chemistry. 59, 11, p. 1134-1145 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Prediction of the standard potentials for one-electron oxidation of N,N,N',N' tetrasubstituted p-phenylenediamines by calculation
Andersen, C. L., Lacerda Junior, E. G., Christensen, Jørn Bolstad, Sauer, Stephan P. A. & Hammerich, Ole, 22 Sep 2021, In: Physical Chemistry Chemical Physics. 23, 36, p. 20340–20351 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The Best DFT Functional for the Prediction of ¹H and ¹³C Chemical Shifts of Protonated Alkylpyrroles
Zahn, S. L. V., Hammerich, Ole, Hansen, P. E. & Sauer, Stephan P. A., 25 May 2021, In: Journal of Computational Chemistry. 42, 18, p. 1248-1262 15 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The importance of relativistic effects for carbon as an NMR reporter nucleus in carbide bridged [RuCPt]-complexes
Glent-Madsen, I., Reinholdt, A., Bendix, Jesper & Sauer, Stephan P. A., 24 May 2021, In: Organometallics. 40, 10, p. 1443-1453
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD
Beizaei, N. & Sauer, Stephan P. A., 6 May 2021, In: The Journal of Physical Chemistry Part A. 125, 17, p. 3785-3792 8 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Benchmarking anisotropic polarizabilities for 14 (hetero)-aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels
Jørgensen, M. W. & Sauer, Stephan P. A., 5 May 2021, In: International Journal of Quantum Chemistry. 121, 9, 11 p., e26593.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A Density Functional Theory Study of Optical Rotation in some Aziridine and Oxirane derivatives
Galeano Carrano, R. S., Provasi, P. F., Ferraro, M. B., Alkorta, I., Elguero, J. & Sauer, Stephan P. A., 21 Apr 2021, In: ChemPhysChem. 22, 8, p. 764-774 11 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Calculation of mean excitation energies of 3d-elements and their cations
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 11 Mar 2021, In: Molecular Physics. 119, 5, 14 p., e1823508.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Free molecule studies by perturbed γ-γ angular correlation: A new path to accurate nuclear quadrupole moments
Haas, H., Röder, J., Correia, J. G., Schell, J., Fenta, A. S., Vianden, R., Larsen, E. M. H., Aggelund, P. A., Fromsejer, R., Hemmingsen, Lars Bo Stegeager, Sauer, Stephan P. A., Lupascu, D. C. & Amaral, V. S., 11 Mar 2021, In: Physical Review Letters. 126, 10-12, 6 p., 103001.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Estimating the accuracy of calculated electronparamagnetic resonance hyperfine couplings for alytic polysaccharide monooxygenase
Theibich, Y. A., Sauer, Stephan P. A., Lo Leggio, Leila & Hedegård, E. D., 12 Jan 2021, In: Computational and Structural Biotechnology Journal. 19, p. 555-567 13 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution
Cardenuto, M. H., Cezar, H. M., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A., Coutinho, K. & Canuto, S., 2021, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 251, 9 p., 119434.
Research output: Contribution to journal › Journal article › Research › peer-review
2020
Published
RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes
Møller, C. H. S., Schnack-Petersen, A. K. & Sauer, Stephan P. A., 22 Oct 2020, In: Molecular Physics. 118, 19-20, 16 p., e1757773.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
NMR parameters of FNNF as a test for coupled cluster methods: CCSDT shielding and CC3 spin-spin coupling
Jaszunski, M., Sauer, Stephan P. A., Faber, R. & Wilson, D. J. D., 30 Sep 2020, In: Physical Chemistry Chemical Physics. 22, 37, p. 21350-21359 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study
Olesen, K. B., Pedersen, A. D., Nikolajsen, L. V., Andersson, M. P., Sølling, Theis Ivan, Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 23 Sep 2020, In: Mol. Phys.. 118, 18, 8 p., e1764645.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: a Theoretical Investigation
Boreli Dos Reis Lino, J., Sauer, Stephan P. A. & Ramalho, T. C., 18 Jun 2020, In: J. Phys. Chem. A. 124, 24, p. 4946-4955 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels
Jørgensen, M. W. & Sauer, Stephan P. A., 15 Jun 2020, In: Journal of Chemical Physics. 152, 10 p., 234101.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, Coriani, S., Ruud, K., Helgaker, T., Jensen, H. J. A. & Norman, P., 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods
Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 17 Apr 2020, In: Journal of Chemical Theory and Computation. 16, 5, p. 3006-3018 13 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Noniterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies
Haase, P. A. B., Faber, R., Provasi, P. F. & Sauer, Stephan P. A., 5 Jan 2020, In: Journal of Computational Chemistry. 41, 1, p. 43-55 13 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Bond correction factors and their applications to the calculation of molecular mean excitation energies
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 468, p. 28-36
Research output: Contribution to journal › Journal article › Research › peer-review
Published
On the relationship between bond correction factors and elemental mean excitation energies
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2020, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 474, p. 6-9
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The Second-Order-Polarization-Propagator Approximation SOPPA in a Four Component Spinor Basis
Schnack-Petersen, A. K., Simmermacher, M., Fasshauer, E., Jensen, H. J. A. & Sauer, Stephan P. A., 2020, In: The Journal of Chemical Physics. 152, 16 p., 134113.
Research output: Contribution to journal › Journal article › Research › peer-review
2019
Published
Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl
Cabrera-Trujillo, R., Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Advances in Quantum Chemistry: Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 127-146 20 p. (Advances in Quantum Chemistry).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
Published
Calculation of mean excitation energies
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 29 Nov 2019, Rufus Ritchie, A Gentleman and A Scholar. Vol. 80. p. 225-245 21 p. (Advances in Quantum Chemistry).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
Published
Relativistic effects in NMR properties of ^L[RuCPt] complexes: ZORA versus four-component calculations
Glent-Madsen, I., Bendix, Jesper & Sauer, Stephan P. A., 19 Aug 2019.
Research output: Contribution to conference › Poster › Research
Published
Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2 and SOPPA methods
Jørgensen, M. W., Faber, R., Ligabue, A. & Sauer, Stephan P. A., 2019.
Research output: Contribution to conference › Poster › Research
Published
Computational prediction of the ¹H and ¹³C NMR chemical shifts for protonated alkylpyrroles: electron correlation and not solvation is the salvation
Lacerda Jr., E. G., Kamounah, Fadhil S, Coutinho, K., Sauer, Stephan P. A., Hansen, P. E. & Hammerich, Ole, 2019, In: ChemPhysChem. 20, 1, p. 78-91 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Determining short-lived solid forms during phase transformations using molecular dynamics
Larsen, A. S., Olsen, M. A., Moustafa, H., Larsen, F. H., Sauer, Stephan P. A., Rantanen, Jukka & Madsen, Anders Østergaard, 2019, In: CrystEngComm. 21, 27, p. 4020-4024 5 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Entropy/enthalpy compensation in anion binding: Biotin[6]uril and biotin-L-sulfoxide[6]uril reveal strong solvent dependency
Andersen, N. N., Eriksen, K., Lisbjerg, M., Ottosen, M. E., Milhøj, B. O., Sauer, Stephan P. A. & Pittelkow, Michael, 2019, In: The Journal of Organic Chemistry. 84, 5, p. 2577-2584 8 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Mean excitation energies of singly charged atomic anions with Z ≤ 18
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2019, In: Journal of Physics B: Atomic, Molecular and Optical Physics. 52, 9, 6 p., 095004.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
RPA(D) and HRPA(D): ¹³C-¹³C Spin-Spin Coupling Constants for Saturated Cycloalkanes
Møller, C. H. S., Schnack-Petersen, A. K. & Sauer, Stephan P. A., 2019.
Research output: Contribution to conference › Poster › Research
Published
Test of the Validity of Bragg´s Rule for Mean Excitation Energies of small molecules and ions
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2019, In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 444, p. 112-116 5 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals
Jaszunski, M., Swider, P. & Sauer, Stephan P. A., 2019, In: Molecular Physics. 117, 9-12, p. 1469-1480 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
2018
Published
Analysis of the interactions in FCCF: (H₂O) and FCCF:(H₂O)₂ complexes through the study of their indirect spin–spin coupling constants
Caputo, M. C., Alkorta, I., Provasi, P. F. & Sauer, Stephan P. A., 17 Sep 2018, In: Molecular Physics. 116, 18, p. 2396-2405 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg
Aggelund, P. A., Sauer, Stephan P. A. & Jensen, F., 28 Jul 2018, In: The Journal of Chemical Physics. 149, 4, p. 1-10 10 p., 044117.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A physical model of the proton radiation belts of Jupiter inside Europa’s orbit
Nénon, Q., Sicard, A., Kollmann, P., Garrett, H. B., Sauer, Stephan P. A. & Paranicas, C., 2018, In: Journal of Geophysical Research: Space Physics. 123, 5, p. 3512-3532 21 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Direct observation of Mg²⁺ complexes in ionic liquid solutions by ³¹Mg β-NMR spectroscopy
Szunyogh, D., McFadden, R. M. L., Karner, V. L., Chatzichristos, A., Day Goodacre, T., Dehn, M. H., Formenti, L., Fujimoto, D., Gottberg, A., Kallenberg, E., Kálomista, I., Kiefl, R. F., Larsen, F. H., Lassen, J., Levy, C. D. P., Li, R., Macfarlane, W. A., McKenzie, I., Morris, G. D., Pallada, S. & 6 others, Pearson, M. R., Sauer, Stephan P. A., Schaffer, P., Thulstrup, Peter Waaben, Hemmingsen, Lars Bo Stegeager & Stachura, M., 2018, In: Dalton Transactions. 47, 41, p. 14431-14435 5 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants: Some Difficult Cases
Faber, R. & Sauer, Stephan P. A., 2018, In: Theoretical Chemistry Accounts. 137, 14 p., 35.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
RPA(D) and HRPA(D): Two new models for calculations of NMR Indirect nuclear spin-spin coupling constants
Schnack-Petersen, A. K., Haase, P. A. B., Faber, R., Provasi, P. F. & Sauer, Stephan P. A., 2018, In: Journal of Computational Chemistry. 39, 32, p. 2647-2666 20 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes: [ReF₆]^2- and [IrF₆]^2-
Haase, P. A. B., Repisky, M., Komorovsky, S., Bendix, Jesper & Sauer, Stephan P. A., 2018, In: Chemistry: A European Journal. 24, 20, p. 5124-5133 11 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H₂O₂, H₂S₂, H₂Se₂ and H₂Te₂
Pagola, G. I., Larsen, M. A. B., Ferraro, M. B. & Sauer, Stephan P. A., 2018, In: Journal of Computational Chemistry. 39, 31, p. 2589-2600 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
Caputo, M. C., Provasi, P. F. & Sauer, Stephan P. A., 2018, In: Theoretical Chemistry Accounts. 137, 7, 8 p., 88.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition
Lacerda Junior, E. G., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Coutinho, K. & Canuto, S., 2018, In: Journal of Molecular Modeling. 24, 7 p., 62.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions
Sauer, Stephan P. A., Sabin, J. R. & Oddershede, J., 2018, In: The Journal of Chemical Physics. 148, 8 p., 174307.
Research output: Contribution to journal › Journal article › Research › peer-review
2017
Published
Importance of triples contributions to NMR spin-spin coupling constants computed at the CC3 and CCSDT levels
Faber, R., Sauer, Stephan P. A. & Gauss, J., 14 Feb 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 696-709 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Azadioxatriangulenium and diazaoxatriangulenium: quantum yields and fundamental photophysical properties
Bogh, S. A., Simmermacher, M., Westberg, M., Bregnhøj, M., Rosenberg, M., De Vico, L., Veiga, M., Laursen, Bo Wegge, R. Ogilby, P., Sauer, Stephan P. A. & Sørensen, Thomas Just, 2017, In: ACS Omega. 2, 1, p. 193-203 11 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets
Oddershede, J., Ogilvie, J. F., Sauer, Stephan P. A. & Sabin, J. R., 2017, Advances in Quantum Chemistry: Ratner Volume. Sabin, J. & Brandas, E. (eds.). Elsevier, Vol. 75. p. 229-241 13 p. (Advances in Quantum Chemistry).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
Published
Mean excitation energies for molecular ions
Jensen, P. W. K., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2017, In: Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms. 394, p. 73-80 8 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Molecular Switching in Confined Spaces: Effects of Encapsulating the DHA/VHF Photo-Switch in Cucurbiturils
Petersen, M. Å., Rasmussen, B., Andersen, N. N., Sauer, Stephan P. A., Nielsen, Mogens Brøndsted, Beeren, S. R. & Pittelkow, Michael, 2017, In: Chemistry: A European Journal. 23, 67, p. 17010-17016 7 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water
Faber, R., Buczek, A., Kupka, T. & Sauer, Stephan P. A., 2017, In: Molecular Physics. 115, 1-2, p. 144-160 7 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet
Haas, H., Sauer, Stephan P. A., Hemmingsen, Lars Bo Stegeager, Kellö, V. & Zhao, P. W., 2017, In: EPL. 117, 6, 6 p., 62001.
Research output: Contribution to journal › Journal article › Research › peer-review
2016
Published
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
Sauer, Stephan P. A., Paidarová, I., Čársky, P. & Čurík, R., 2016, In: The European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics. 70, 5, 6 p., 105.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole
Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2016, In: Structural Chemistry. 27, 1, p. 199-207 9 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Ligand sphere conversions in terminal carbide complexes
Morsing, T. J., Reinholdt, A., Sauer, Stephan P. A. & Bendix, Jesper, 2016, In: Organometallics. 35, 2, p. 100-105 6 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Rovibrational and temperature effects in theoretical studies of NMR parameters
Faber, R., Kaminsky, J. & Sauer, Stephan P. A., 2016, Gas Phase NMR. Jackowski, K. & Jaszuński, M. (eds.). Royal Society of Chemistry, p. 218-266 49 p. (New Developments in NMR, Vol. 6).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
Published
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers
Jankowska, M., Kupka, T., Stobiński, L., Faber, R., Lacerda Junior, E. G. & Sauer, Stephan P. A., 2016, In: Journal of Computational Chemistry. 37, 4, p. 395-403 9 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The effect of solvation on the radiation damage rate constants for adenine
Milhøj, B. O. & Sauer, Stephan P. A., 2016, In: ChemPhysChem. 17, 19, p. 3086–3095 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
2015
Published
Anion binding by biotin[6]uril in water
Lisbjerg, M., Nielsen, B. E., Milhøj, B. O., Sauer, Stephan P. A. & Pittelkow, Michael, 2015, In: Organic & Biomolecular Chemistry. 13, 2, p. 369-373 5 p.
Research output: Contribution to journal › Letter › Research › peer-review
Published
Exploring the relationship between the conformation and pK_a: can a pK_a value be used to determine the conformational equilibrium?
Olsen, J. I., Sauer, Stephan P. A., Pedersen, Christian Marcus & Bols, Mikael, 2015, In: Organic & Biomolecular Chemistry. 13, 10, p. 3116-3121 6 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Insight into the mechanism of the initial reaction of a OH-radical with DNA/RNA nucleobases: a computational investigation of radiation damage
Milhøj, B. O. & Sauer, Stephan P. A., 2015, In: Chemistry: A European Journal. 21, 49, p. 17786–17799 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Kinetics and thermodynamics of the reaction between the •OH radical and adenine – a theoretical investigation
Milhøj, B. O. & Sauer, Stephan P. A., 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 24, p. 6516–6527 12 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, Stephan P. A., 2015, In: Structural Chemistry. 26, 4, p. 997-1006 10 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
Zarycz, M. N. C., Provasi, P. F. & Sauer, Stephan P. A., 2015, In: The Journal of Chemical Physics. 143, 24, 12 p., 244107.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths
Sauer, Stephan P. A., Pitzner-Frydendahl, H. F., Buse, M., Jensen, H. J. A. & Thiel, W., 2015, In: Molecular Physics. 113, 13-14, p. 2026–2045 20 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons
Faber, R. & Sauer, Stephan P. A., 2015, In: AIP Conference Proceedings. 1702, 6 p., 090035.
Research output: Contribution to journal › Conference article › Research › peer-review
Published
Solution manual to molecular electromagnetism: a computational chemistry approach
Sauer, Stephan P. A., Faber, R., List, N. H., Mackeprang, K., Wahlberg, N. & Simmermacher, M., 2015, Oxford: Oxford University Press. 93 p.
Research output: Book/Report › Book › Research › peer-review
Published
The mean excitation energy of atomic ions
Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2015, Concepts of mathematical physics in chemistry: a tribute to Frank E. Harris - part A. Sabin, J. R. & Cabrera-Trujillo, R. (eds.). Elsevier, p. 29-40 12 p. (Advances in Quantum Chemistry, Vol. 71).
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
2014
Published
Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule
Sauer, Stephan P. A., Ul Haq, I., Sabin, J. R., Oddershede, J., Christiansen, O. & Coriani, S., 2014, In: Molecular Physics. 112, 5-6, p. 751-761 11 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
From molecular modelling to nanotechnology and clean energy
Kupka, T., Stachów, M., Nieradka, M., Radula-Janik, K., Stobinski, L., Kaminsky, J. & Sauer, Stephan P. A., 2014, In: Chemik. 68, 4, p. 292-295 4 p.
Research output: Contribution to journal › Journal article › Research
Published
Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
Zarycz, M. N. C., Sauer, Stephan P. A. & Provasi, P. F., 2014, In: Journal of Chemical Physics. 141, 15, 7 p., 151101.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
Sánchez, M., Alkorta, I., Elguero, J., Ferraro, M. B. & Sauer, Stephan P. A., 2014, In: Molecular Physics. 112, 12, p. 1624-1632 9 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The Dalton quantum chemistry program system
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K. & 64 others, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I., Iozzi, M. F., Jansik, B., Jensen, H. J. A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O. B., Melo, J. I., Mikkelsen, Kurt Valentin, Myhre, R. H., Neiss, C., Nielsen, C. B., Norman, P., Olsen, J., Olsen, J. M. H., Osted, A., Packer, M. J., Pawlowski, F., Pedersen, T. B., Provasi, P. F., Reine, S., Rinkevicius, Z., Ruden, T. A., Ruud, K., Rybkin, V., Salek, P., Samson, C. C. M., Sánchez de Merás, A., Saue, T., Sauer, Stephan P. A., Schimmelpfennig, B., Sneskov, K., Steindal, A. H., Sylvester–Hvid, K. O., Taylor, P. R., Teale, A. M., Tellgren, E. I., Tew, D. P., Thorvaldsen, A. J., Thøgersen, L., Vahtras, O., Watson, M. A., Wilson, D. J. D., Ziolkowski, M. & Ågren, H., 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269-284 16 p.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The second-order polarization propagator approximation (SOPPA) method coupled to the polarizable continuum model
Eriksen, J. J., Solanko, L. M., Nåbo, L. J., Wüstner, D., Sauer, Stephan P. A. & Kongsted, J., 2014, In: Computational and Theoretical Chemistry. 1040-1041, p. 54-60 7 p.
Research output: Contribution to journal › Journal article › Research › peer-review
2013
Published
On the use of locally dense basis sets in the calculation of EPR hyperfine couplings: a study on model systems for bio-inorganic Fe and Co complexes
Milhøj, B. O., Hedegård, E. D. & Sauer, Stephan P. A., Sep 2013, In: Current Inorganic Chemistry. 3, 3, p. 270-283 14 p.
Research output: Contribution to journal › Journal article › Research › peer-review
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
Published
Relation between properties of long-range diatomic bound states
Spirko, V., Sauer, Stephan P. A. & Szalewicz, K., 2013, In: Physical Review A (Atomic, Molecular and Optical Physics). 87, 1, 6 p., 012510.
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Validating and analyzing EPR hyperfine coupling constants with density functional theory
Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2013, In: Journal of Chemical Theory and Computation. 9, 5, p. 2380-2388 9 p.
Research output: Contribution to journal › Journal article › Research › peer-review
2012
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. 117–122
Research output: Contribution to journal › Journal article › Research › peer-review
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. 2651-2657
Research 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
2011
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
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
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
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
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
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. 215-242
Research 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
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. 2908-2911
Research output: Contribution to journal › Journal article › Research › peer-review
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. 4480-4483
Research 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. 736-752
Research 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. 725
Research output: Contribution to journal › Journal article › Research
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. 231-236
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
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
David M. Bishop: esteemed colleague and dear friend
Sauer, Stephan P. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 723-724
Research 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
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. 453-465
Research 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. 71-76
Research 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. 633-637
Research 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 - 2897
Research 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. 44-52
Research 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. 242-245
Research 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. 20335-20341
Research 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. 114305
Research 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. 1-7
Research 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. 3987-3995
Research 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. 555-564
Research 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. 137-134
Research 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. 1415-1436
Research 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. 1509-1524
Research 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. 267-277
Research 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. 136-139
Research 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. 1259-1261
Research 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 -8817
Research 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. 1019-1027
Research 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. 114108
Research 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. 631-639
Research 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. 185-208
Research 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. 6555-6564
Research 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. 161-183
Research 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. 319-334
Research 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. 469-490
Research 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. 1747-1758
Research 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. 591-599
Research 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. 5393-5398
Research 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. 671-686
Research 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. 6830-6845
Research 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. 3849-3870
Research 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. 62-63
Research 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. 4748-4754
Research 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. 231-248
Research 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. 1424-1434
Research output: Contribution to journal › Journal article › Research › peer-review
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
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
2001
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
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
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
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
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
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
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
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
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
2000
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
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
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
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
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
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
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
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
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
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
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
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
1999
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
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
Published
Calculations of the indirect nuclear spin-spin coupling constants of PbH₄
Kirpekar, S. & Sauer, Stephan P. A., 1999, In: Theoretical Chemistry Accounts. 103, 2, p. 146-153
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths
Cabrera-Trujillo, R., Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 1999, In: Advances in Quantum Chemistry. 35, p. 175-192
Research output: Contribution to journal › Journal article › Research › peer-review
1998
Published
A relation between the rotational g-factor and the electric dipole moment of a diatomic molecule
Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 297, 5-6, p. 475-483
Research output: Contribution to journal › Journal article › Research › peer-review
Published
A second-order doubles correction to excitation energies in the random-phase approximation
Christiansen, O., Bak, K. L., Koch, H. & Sauer, Stephan 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
Published
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, Stephan P. A. & Oddershede, J., 1998, In: Molecular Physics. 94, 5, p. 851-862
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
Enevoldsen, T., Oddershede, J. & Sauer, Stephan P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods
Dalskov, E. K. & Sauer, Stephan P. A., 1998, In: Journal of Physical Chemistry A. 102, 27, p. 5269-5274
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The vibrational and temperature dependence of the indirect nuclear spin-spin coupling constants of the oxonium (H₃O⁺) and hydroxyl (OH^-) ions
Sauer, Stephan 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
1997
Published
Calculation, with the inclusion of vibrational corrections, of the dc-electrifield-induced second-harmonic-generation hyperpolarizability of methane
Bishop, D. M. & Sauer, Stephan P. A., 1997, In: Journal of Chemical Physics. 107, 20, p. 8503-8509
Research output: Contribution to journal › Journal article › Research › peer-review
Published
Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): the polarizability and hyperpolarizability of Li^-
Sauer, Stephan 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
Published
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, Stephan P. A. & Oddershede, J., 1997, In: Molecular Physics. 92, 1, p. 77-88
Research output: Contribution to journal › Journal article › Research › peer-review
Published
The vibrational dependence of the hydrogen and oxygen nuclear magnetic shielding constants in OH^- and OH^- ^. H₂O
Sauer, Stephan 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
Published
Theoretical calculations of the hyperfine structure in spectra of H₃+ and its deuterated isotopomers
Jensen, P., Paidarová, I., Spirko, V. & Sauer, Stephan P. A., 1997, In: Molecular Physics. 91, 2, p. 319-332
Research output: Contribution to journal › Journal article › Research › peer-review
1996
Theoretical Estimate of the Rotational g-Factor, Magnetizability and Electric Dipole Moment of GaH
Sauer, Stephan P. A., 1996, In: Chemical Physics Letters. 260, 1-2, p. 271-279
Research output: Contribution to journal › Journal article › Research › peer-review
1995
Calculated molecular mean excitation energies for some small molecules
Sauer, Stephan 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
Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH⁺, and BH
Sauer, Stephan P. A. & Paidarová, I., 1995, In: Chemical Physics. 201, 2-3, p. 405-425
Research output: Contribution to journal › Journal article › Research › peer-review
Magnetic Properties of Molecules
Oddershede, J. & Sauer, Stephan 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 Dipole Oscillator Sum Rules
Packer, M. J., Sauer, Stephan 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
Correlated and Gauge Origin Independent Calculations of Magnetic Properties. I. Triply Bonded Molecules
Sauer, Stephan 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
Correlated and Gauge Origin Independent Calculations of Magnetic Properties. II. Shielding Constants of Simple Singly Bonded Molecules
Sauer, Stephan 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
Correlated dipole polarizabilities and dipole moments of the halides HX and CH₃X (X=F, Cl and Br)
Packer, M. J., Dalskov, E. K., Sauer, Stephan 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
Correlated polarization propagator calculations of static polarizabilities
Sauer, Stephan 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
Evaluation of Adiabatic and Nonadiabatic Effects from the Vibration-rotational Spectra of LiH X ¹S⁺
Ogilvie, J. F., Sauer, Stephan P. A. & Oddershede, J., 1994, In: Chemical Physics Letters. 228, p. 183-190
Research output: Contribution to journal › Journal article › Research › peer-review
Experimental and Theoretical Estimates of the Rotational g Factor of AlH in the Electronic Ground State X¹S⁺
Sauer, Stephan 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
The Vibrational and Temperature Dependence of the Magnetic Properties of the Oxonium Ion (H₃O⁺)
Sauer, Stephan 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
1993
A sum-over-states formulation of the diamagnetic contribution to the indirect nuclear spin-spin coupling constant
Sauer, Stephan P. A., 1993, In: Journal of Chemical Physics. 98, 11, p. 9220-9221
Research output: Contribution to journal › Journal article › Research › peer-review
Calculation of the Verdet Constants for H₂, N₂, CO and FH
Parkinson, W. A., Sauer, Stephan 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
Correlated Propagator Calculations of Magnetic and Electric Response Properties
Sauer, Stephan P. A., 1993, Odense.
Research output: Book/Report › Ph.D. thesis › Research
Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants
Sauer, Stephan 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
Directional Characteristics of the Moments of the Dipole Oscillator Strength Distributions of Molecules: H₂ and H₂O
Sauer, Stephan 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
Paramagnetism of closed shell diatomic hydrides with six valence electrons
Sauer, Stephan 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
1992
Correlated Calculations of the Rotational g-tensor and Origin Independent Magnetizability Surface of BH
Sauer, Stephan 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
1991
Second-order polarization propagator calculations of dynamic dipole polarizabilities and C₆ coefficients
Sauer, Stephan P. A., Diercksen, G. H. F. & Oddershede, J., 1991, In: International Journal of Quantum Chemistry. 39, 5, p. 667-679
Research output: Contribution to journal › Journal article › Research › peer-review
The magnetizability and g-factor surfaces of ammonia
Sauer, Stephan P. A., Spirko, V. & Oddershede, J., 1991, In: Chemical Physics. 153, 1-2, p. 189-200
Research output: Contribution to journal › Journal article › Research › peer-review
1988
Berechnung frequenzabhängiger Polarisierbarkeiten mittels des Polarization-Propagator-Verfahrens: Diplomarbeit
Sauer, Stephan P. A., 1988, Ludwig-Maximilians-University, München.
Research output: Book/Report › Report › Research

ID: 9770

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Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
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