Stephan P. A. Sauer

Stephan P. A. Sauer

Professor

ORCID: 0000-0003-4812-0522

Publication year:
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151 - 200 out of 260Page size: 50
  1. 2013
  2. 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

  3. Published

    Validating and analyzing EPR hyperfine coupling constants with density functional theory

    Hedegård, E. D., Kongsted, J. & Sauer, Stephan P. A., 2013, In: Journal of Chemical Theory and Computation. 9, 5, p. 2380-2388 9 p.

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

  4. Published

    On the use of locally dense basis sets in the calculation of EPR hyperfine couplings: a study on model systems for bio-inorganic Fe and Co complexes

    Milhøj, B. O., Hedegård, E. D. & Sauer, Stephan P. A., Sep 2013, In: Current Inorganic Chemistry. 3, 3, p. 270-283 14 p.

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

  5. 2014
  6. 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

  7. 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

  8. 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

  9. Published

    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

  10. 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

  11. 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

  12. 2015
  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 2016
  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 2017
  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 2018
  39. 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

  40. 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, Pearson, M. R., Sauer, Stephan P. A., Schaffer, P., Thulstrup, Peter Waaben, Hemmingsen, Lars Bo Stegeager & Stachura, M., 2018, In: Dalton Transactions. 47, 41, p. 14431-14435 5 p.

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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 2019
  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

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