Stephan P. A. Sauer
Professor
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 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. 3482-3487Research 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. 115-119Research 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. 171-177Research output: Contribution to journal › Journal article › Research › peer-review
- 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
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, In: Journal of Chemical Theory and Computation. 20, 9, p. 3551-3565Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
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
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
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
- 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
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
Yachmenev, A., Yurchenko, S. N., Paidarová, I., Jensen, P., Thiel, W. & Sauer, Stephan P. A., 2010, In: Journal of Chemical Physics. 132, 11, p. 114305Research output: Contribution to journal › Journal article › Research › peer-review
- Published
- 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
- 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. 736-746Research 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. 3735-3746Research 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. 9192Research 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. 77-88Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1595-1607Research 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. 851-862Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
Implicit and explicit solvent models have opposite effects on radiation damage rate constant for thymine
Northcote, Lea Kjærgaard & 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
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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
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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
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
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
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
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
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
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. 453-465Research output: Contribution to journal › Journal article › Research › peer-review
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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
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
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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
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
- 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
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. 62-63Research output: Contribution to journal › Editorial › Research
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. 8617-8621Research output: Contribution to journal › Journal article › 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
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
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. 555-564Research output: Contribution to journal › Journal article › Research › peer-review
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. 445-465Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Theory and calculation of stopping cross sections of nucleobases for swift ions
Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2012, Radiation damage in biomolecular systems: biological and medical physics, biomedical engineering. Gómez-Tejedor, G. G. & Fuss, M. C. (eds.). Springer Science+Business Media, p. 191-200 10 p.Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
- Published
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
- Published
David M. Bishop: esteemed colleague and dear friend
Sauer, Stephan P. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 723-724Research output: Contribution to journal › Editorial › Research
- Published
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. 1259-1261Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Molecular Electromagnetism: A Computational Chemistry Approach
Sauer, Stephan P. A., Aug 2011, Oxford: Oxford University Press. 320 p.Research output: Book/Report › Book › Education
- Published
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
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
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. 351-361Research output: Contribution to journal › Journal article › Research › peer-review
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
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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Published