Stephan P. A. Sauer

Research output

Research output per year 1988 2000 2001 2008 2010 2011 2012 2013 2015 2018 2019 2020 2021 2023 2024 2024

• 8782 Citations
• 224 Journal article
• 12 Book chapter
• 9 Preprint
• 3 Compendium/lecture notes
• 15 More
  • 3 Poster
  • 3 Conference article
  • 2 Book
  • 2 Editorial
  • 1 Report
  • 1 Ph.D. thesis
  • 1 Conference abstract in proceedings
  • 1 Comment/debate
  • 1 Letter

Research output per year

Research output per year

Search results

• 2024

  Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles

  Tosato, M., Randhawa, P., Asti, M., Hemmingsen, L. B. S., O'Shea, C. A., Thaveenrasingam, P., Sauer, S. P. A., Chen, S., Graiff, C., Menegazzo, I., Baron, M., Radchenko, V., Ramogida, C. F. & Di Marco, V., 2024, In: Inorganic Chemistry. 63, 30, p. 14241-14255 15 p.

  Research output: Contribution to journal › Journal article › Research › peer-review
  1 Citation (Scopus)

• Divergences in classical and quantum linear response and equation of motion formulations

  Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Sauer, S. P. A., Coriani, S. & Kongsted, J., 24 Jun 2024, arxiv.org, 23 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  9 Downloads (Pure)

• Divergences in classical and quantum linear response and equation of motion formulations

  Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Sauer, S. P. A., Coriani, S. & Kongsted, J., 2024, In: The Journal of Chemical Physics. 161, 16, 8 p., 124112.

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

  File
  2 Downloads (Pure)

• 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, P. W. K., Kjellgren, E. R., Ziems, K. M., Fitzpatrick, A., Knecht, S., Kongsted, J., Coriani, S. & Sauer, S. P. A., 17 Jul 2024, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 128, 30, p. 6305-6315 11 p.

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

  File
  5 Downloads (Pure)

• Exploring Alternate Methods for Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants

  Gleeson, R., Aggelund, P. A., Østergaard, F. C., Schaltz, K. F. & Sauer, S. 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
  1 Citation (Scopus)

• On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study

  Wu, H., Hemmingsen, L. B. S. & Sauer, S. P. A., 2024, In: Magnetic Resonance in Chemistry. 62, 9, p. 648-669 22 p.

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

  Open Access

  File
  1 Citation (Scopus)

  17 Downloads (Pure)

• On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

  Jessen, L. M. & Sauer, S. 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

  File
  24 Downloads (Pure)

• Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

  Fuglsbjerg, J. H., Nagy, D., Jensen, H. J. A. & Sauer, S. P. A., 2024, In: The Journal of Chemical Physics. 160, 20, 18 p., 204102.

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

  Open Access

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  3 Downloads (Pure)

• Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

  Fuglsbjerg, J. H., Nagy, D., Jensen, H. J. A. & Sauer, S. P. A., 2024, arxiv.org, 19 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  8 Downloads (Pure)

• Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

  Jensen, P. W. K., Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J. & Sauer, S. P. A., 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3613-3625 13 p.

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

  File
  3 Citations (Scopus)

  15 Downloads (Pure)

• Reduced density matrix formulation of quantum linear response

  Von Buchwald, T. J., Ziems, K. M., Kjellgren, E. R., Sauer, S. P. A., Kongsted, J. & Coriani, S., 2024, In: Journal of Chemical Theory and Computation. 20, 16, p. 7093-7101 9 p.

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

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  1 Downloads (Pure)

• Subspace methods for the simulation of molecular response properties on a quantum computer

  Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, J. H., Ziems, K. M., Coriani, S., Sauer, S. P. A. & Kongsted, J., 19 Feb 2024, arxiv.org, 35 p.

  Research output: Working paper › Preprint › Research

  Open Access

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  30 Downloads (Pure)

• Subspace methods for the simulation of molecular response properties on a quantum computer

  Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, J. H., Ziems, K. M., Coriani, S., Sauer, S. P. A. & Kongsted, J., 1 May 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3729-3740 12 p.

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

  File
  1 Citation (Scopus)

  18 Downloads (Pure)

• The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases

  Ekstrøm, A. T., Hansen, V. S. & Sauer, S. 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

  Open Access

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  27 Downloads (Pure)

• The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

  Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, P. W. K., Sauer, S. 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

  File
  2 Citations (Scopus)

  17 Downloads (Pure)

• Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers

  Ziems, K. M., Kjellgren, E. R., Sauer, S. P. A., Kongsted, J. & Coriani, S., 17 Aug 2024, arxiv.org, 33 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  1 Downloads (Pure)

• Which options exist for NISQ-friendly linear response formulations?

  Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, P. W. K., Sauer, S. P. A., Kongsted, J. & Coriani, S., 2024, In: Journal of Chemical Theory and Computation. 20, 9, p. 3551-3565

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

  File
  4 Citations (Scopus)

  17 Downloads (Pure)
• 2023

  ¹³C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

  Moustafa, H., Larsen, F. H., Madsen, A. Ø. & Sauer, S. P. A., 2023, In: Magnetochemistry. 9, 8, 15 p., 192.

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

  Open Access

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  11 Downloads (Pure)

• 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, J. B., Hammerich, O. & Sauer, S. 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

  Open Access

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  29 Downloads (Pure)

• A theoretical study of hydrogen abstraction reactions inguanosine and uridine

  Schaltz, K. F. & Sauer, S. 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

  Open Access

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  10 Downloads (Pure)

• Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site

  O'Shea, C. A., Fromsejer, R., Sauer, S. P. A., Mikkelsen, K. V. & Hemmingsen, L. B. S., 2023, In: Physical Chemistry Chemical Physics. 25, p. 12277-12283 7 p.

  Research output: Contribution to journal › Journal article › Research › peer-review
  3 Citations (Scopus)

• Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

  Gleeson, R., Aggelund, P. A., Østergaard, F. C., Schaltz, K. F. & Sauer, S. P. A., 2 Nov 2023, p. 43, (ChemRxiv).

  Research output: Working paper › Preprint › Research

  File
  5 Downloads (Pure)

• Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method

  Sanz Rodrigo, J., Hillers-Bendtsen, A. E., Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, K. V. & Sauer, S. 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

  Open Access

  File
  11 Downloads (Pure)

• On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

  Jessen, L. M. & Sauer, S. P. A., 1 Dec 2023, arxiv.org, 12 p.

  Research output: Working paper › Preprint › Research

  File
  5 Downloads (Pure)

• Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

  Summa, F. F., Andersen, J. H., Lazzeretti, P., Sauer, S. 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

  Open Access

  File
  2 Citations (Scopus)

  8 Downloads (Pure)

• Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

  Jensen, P. W. K., Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J. & Sauer, S. P. A., 19 Dec 2023, arxiv.org, 17 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  24 Downloads (Pure)

• 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, S. P. A., 2023, In: Magnetochemistry. 9, 4, 14 p., 102.

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

  Open Access

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  10 Downloads (Pure)

• Theoretical Investigations of Dye-Sensitized Solar Cells

  Chen, J., Vishart, A. L., Sauer, S. P. A. & Mikkelsen, K. V., 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

  Open Access

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  17 Downloads (Pure)

• The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

  Kjellgren, E. R., Reinholdt, P., Fitzpatrick, A., Talarico, W. N., Jensen, P. W. K., Sauer, S. P. A., Coriani, S., Knecht, S. & Kongsted, J., 4 Dec 2023, arxiv.org, 19 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  26 Downloads (Pure)

• Which options exist for NISQ-friendly linear response formulations?

  Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, P. W. K., Sauer, S. P. A., Kongsted, J. & Coriani, S., 21 Dec 2023, arxiv.org, 50 p.

  Research output: Working paper › Preprint › Research

  Open Access

  File
  24 Downloads (Pure)
• 2022

  A Tale of Two Vectors: A Lanczos Algorithm For Calculating RPA Mean Excitation Energies

  Zamok, L., Coriani, S. & Sauer, S. 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

  File
  1 Citation (Scopus)

  39 Downloads (Pure)

• Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

  Lino, J. B. D. R., Gonçalves, M. A., Sauer, S. 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

  Open Access

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  45 Downloads (Pure)

• Implicit and explicit solvent models have opposite effects on radiation damage rate constant for thymine

  Sørensen, L. N. & Sauer, S. 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

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  45 Downloads (Pure)

• 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, P. W., Macfarlane, W. A., Hemmingsen, L. & 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

  Open Access

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  1 Citation (Scopus)

  22 Downloads (Pure)
• 2021

  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, S. P. A., 21 Apr 2021, In: ChemPhysChem. 22, 8, p. 764-774 11 p.

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

  Open Access

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  30 Downloads (Pure)

• 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, K. V., Sauer, S. 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
  14 Citations (Scopus)

• Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation

  Kurutos, A., Kamounah, F. S., Dobrikov, G. M., Pittelkow, M., Sauer, S. 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

  Open Access

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  35 Downloads (Pure)

• 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, S. 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

  Open Access

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  1 Citation (Scopus)

  27 Downloads (Pure)

• 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, S. 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

• Calculation of mean excitation energies of 3d-elements and their cations

  Sauer, S. 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

  Open Access

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  4 Citations (Scopus)

  69 Downloads (Pure)

• Estimating the accuracy of calculated electronparamagnetic resonance hyperfine couplings for alytic polysaccharide monooxygenase

  Theibich, Y. A., Sauer, S. P. A., Lo Leggio, L. & 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

  Open Access

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  11 Citations (Scopus)

  20 Downloads (Pure)

• 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, L. B. S., Sauer, S. 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

  Open Access

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  17 Citations (Scopus)

  25 Downloads (Pure)

• 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, S. 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

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  43 Downloads (Pure)

• 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, S. 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

• 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, J. B., Sauer, S. P. A. & Hammerich, O., 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
  3 Citations (Scopus)

• The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br

  Svendsen, C. S. & Sauer, S. 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

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  30 Downloads (Pure)

• The Best DFT Functional for the Prediction of ¹H and ¹³C Chemical Shifts of Protonated Alkylpyrroles

  Zahn, S. L. V., Hammerich, O., Hansen, P. E. & Sauer, S. 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

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  1 Citation (Scopus)

  84 Downloads (Pure)

• The importance of relativistic effects for carbon as an NMR reporter nucleus in carbide bridged [RuCPt]-complexes

  Glent-Madsen, I., Reinholdt, A., Bendix, J. & Sauer, S. P. A., 24 May 2021, In: Organometallics. 40, 10, p. 1443-1453

  Research output: Contribution to journal › Journal article › Research › peer-review
  5 Citations (Scopus)
• 2020

  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, S. 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

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  11 Citations (Scopus)

  23 Downloads (Pure)

• 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, S. P. A., 15 Jun 2020, In: Journal of Chemical Physics. 152, 10 p., 234101.

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

  Open Access

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  10 Citations (Scopus)

  155 Downloads (Pure)