Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

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  1. 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

  2. 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

  3. Published

    The Dalton quantum chemistry program system

    Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K. & 64 others, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I., Iozzi, M. F., Jansik, B., Jensen, H. J. A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O. B., Melo, J. I., Mikkelsen, Kurt Valentin, Myhre, R. H., Neiss, C., Nielsen, C. B., Norman, P., Olsen, J., Olsen, J. M. H., Osted, A., Packer, M. J., Pawlowski, F., Pedersen, T. B., Provasi, P. F., Reine, S., Rinkevicius, Z., Ruden, T. A., Ruud, K., Rybkin, V., Salek, P., Samson, C. C. M., Sánchez de Merás, A., Saue, T., Sauer, Stephan P. A., Schimmelpfennig, B., Sneskov, K., Steindal, A. H., Sylvester–Hvid, K. O., Taylor, P. R., Teale, A. M., Tellgren, E. I., Tew, D. P., Thorvaldsen, A. J., Thøgersen, L., Vahtras, O., Watson, M. A., Wilson, D. J. D., Ziolkowski, M. & Ågren, H., 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269-284 16 p.

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

  4. Published

    The Effect of Solvation on the Mean Excitation Energy of Glycine

    Aidas, K., Kongsted, J., Sabin, J. R., Oddershede, J., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2010, In: The Journal of Physical Chemistry Letters. 1, p. 242-245

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

  5. 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

  6. 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

  7. Published

    Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds

    Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 8, p. 2651-2657

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

  8. Published

    Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of four-component and two-component (ZORA) methods

    Arcisauskaité, V., Knecht, S., Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2012, In: Physical Chemistry Chemical Physics. 14, 46, p. 16070-16079 10 p.

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

  9. Published

    Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods

    Arcisauskaité, V., Melo, J. I., Hemmingsen, Lars Bo Stegeager & Sauer, Stephan P. A., 2011, In: Journal of Chemical Physics. 135, 044306, 11 p.

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

  10. Published

    Many-Particle Sturmians Applied to Molecules

    Avery, J. & Sauer, Stephan P. A., 2000, Quantum Systems in Chemistry and Physics, Vol. 1. The Netherlands, p. 19-39

    Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

  11. Published

    Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

    Bak, K. L., Koch, H., Oddershede, J., Christiansen, O. & Sauer, Stephan P. A., 2000, In: Journal of Chemical Physics. 112, 9, p. 4173-4185

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

  12. Published

    The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra

    Bak, K. L., Sauer, Stephan P. A., Oddershede, J. & Ogilvie, J. F., 2005, In: Physical Chemistry Chemical Physics. 7, p. 1747-1758

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

  13. Published

    Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F)NMR Couplings: A Comparison of SOPPA and DFT Methods

    Barone, V., Provasi, P. F., Peralta, J. E., Snyder, J. P., Sauer, Stephan P. A. & Contreras, R. H., 2003, In: Journal of Physical Chemistry A. 107, 23, p. 4748-4754

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

  14. 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

  15. Published

    Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance

    Bendix, Jesper, Anthon, Christian, Schau-Magnussen, M., Brock-Nannestad, Theis, Vibenholt, J., Rehman, M. & Sauer, Stephan P. A., 6 Apr 2011, In: Angewandte Chemie International Edition. 50, 19, p. 4480-4483

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

  16. Published

    Calculation, with the inclusion of vibrational corrections, of the dc-electrifield-induced second-harmonic-generation hyperpolarizability of methane

    Bishop, D. M. & Sauer, Stephan P. A., 1997, In: Journal of Chemical Physics. 107, 20, p. 8503-8509

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

  17. 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

  18. 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

  19. Published

    Mean Excitation Energies and Energy Deposition Characteristics of Bio-Organic Molecules

    Bruun-Ghalbia, S., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2010, In: Journal of Physical Chemistry B. 114, 1, p. 633-637

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

  20. Published

    Comparison of the Directional Characteristics of Swift Ion Excitation for Two Small Biomolecules: Glycine and Alanine

    Bruun-Ghalbia, S., Sauer, Stephan P. A., Oddershede, J. & Sabin, J. R., 2010, In: European Physical Journal D : Atomic, Molecular and Optical Physics. 60, p. 71-76

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

  21. Published

    Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

    Buczek, A., Kupka, T., Sauer, Stephan P. A. & Broda, M. A., 2012, In: Journal of Molecular Modeling. 18, 6, p. 2471-2478 8 p.

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

  22. Published

    The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    Cabrera-Trujillo, R., Sabin, J. R., Oddershede, J. & Sauer, Stephan P. A., 1999, In: Advances in Quantum Chemistry. 35, p. 175-192

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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. Published

    Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

    Christensen, A. S., Sauer, Stephan P. A. & Jensen, Jan Halborg, 1 Jun 2011, In: Journal of Chemical Theory and Computation. 7, 7, p. 2078 2084 p.

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

  29. Published

    A second-order doubles correction to excitation energies in the random-phase approximation

    Christiansen, O., Bak, K. L., Koch, H. & Sauer, Stephan P. A., 1998, In: Chemical Physics Letters. 284, 1-2, p. 47-55 9 p.

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

  30. Published

    Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    Dalskov, E. K. & Sauer, Stephan P. A., 1998, In: Journal of Physical Chemistry A. 102, 27, p. 5269-5274

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

  31. Published

    Optimizing the structure of Tetracyanoplatinate(II): a comparison of relativistic density functional theory methods

    Dohn, A. O., Møller, K. B. & Sauer, Stephan P. A., 2013, In: Current Inorganic Chemistry. 3, 3, p. 213-219 7 p.

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

  32. 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

  33. Published

    Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

    Enevoldsen, T., Oddershede, J. & Sauer, Stephan P. A., 1998, In: Theoretical Chemistry Accounts. 100, 5-6, p. 275-284

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

  34. Published

    Relativistic calculations of the rotational g factor of the hydrogen halides and noble gas hydride cations

    Enevoldsen, T., Rasmussen, T. & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, 1, p. 84-88

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

  35. Published

    On the importance of excited state dynamic response electron correlation in polarizable embedding methods

    Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Jensen, H. J. A. & Kongsted, J., 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.

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

  36. Published

    Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

    Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Christiansen, O., Jensen, H. J. A. & Kongsted, J., 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.

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

  37. Published

    The second-order polarization propagator approximation (SOPPA) method coupled to the polarizable continuum model

    Eriksen, J. J., Solanko, L. M., Nåbo, L. J., Wüstner, D., Sauer, Stephan P. A. & Kongsted, J., 2014, In: Computational and Theoretical Chemistry. 1040-1041, p. 54-60 7 p.

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

  38. 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

  39. 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

  40. 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

  41. Published

    On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoethyne

    Faber, R. & Sauer, Stephan P. A., 2012, In: Physical Chemistry Chemical Physics. 14, 47, p. 16440-16447 8 p.

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

  42. 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

  43. 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

  44. Published

    Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

    Falden, H. H., Falster-Hansen, K. R., Bak, K. L., Rettrup, S. & Sauer, Stephan P. A., 25 Sep 2009, In: Journal of Physical Chemistry A. 113, p. 11995 12012 p.

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

  45. 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

  46. Accepted/In press

    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., 3 May 2024, (Accepted/In press) In: The Journal of Chemical Physics.

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

  47. 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

  48. 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

  49. 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

  50. 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

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