Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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1 - 50 out of 257Page size: 50
  1. 2024
  2. 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

  3. 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

  4. 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

  5. Accepted/In press

    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., 1 Apr 2024, (Accepted/In press) In: Journal of Chemical Theory and Computation. 50 p.

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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 2023
  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 2022
  28. 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

  29. 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

  30. 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

  31. 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

  32. 2021
  33. Published

    On the unexpected accuracy of the M06L functional in the calculation of 1JFC 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 2020
  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

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