Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2024
- 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
- 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
- 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
- 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, , 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 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
- 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. 1443-1453Research 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, , 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. 28-36Research 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. 6-9Research 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, , 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 pKa: can a pKa 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
ID: 9770
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Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
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Solution manual to molecular electromagnetism: a computational chemistry approach
Research output: Book/Report › Book › Research › peer-review
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277
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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