Stephan P. A. Sauer

2014

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, S. P. A., 2014, In: Molecular Physics. 112, 12, p. 1624-1632 9 p.

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

2 Citations (Scopus)

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 othersHalkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I-M., 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, K. V., 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, S. 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

849 Citations (Scopus)

118 Downloads (Pure)

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, S. P. A. & Kongsted, J., 15 Jul 2014, In: Computational and Theoretical Chemistry. 1040-1041, p. 54-60 7 p.

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

7 Citations (Scopus)

2013

Effective potential energy curves of the ground electronic state of CH⁺

Sauer, S. P. A. & Spirko, V., 14 Jan 2013, In: Journal of Chemical Physics. 138, 2, 9 p., 024315.

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

12 Citations (Scopus)

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

Kupka, T., Stachów, M., Kaminsky, J. & Sauer, S. P. A., Aug 2013, In: Magnetic Resonance in Chemistry. 51, 8, p. 482-489 8 p.

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

18 Citations (Scopus)

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

Eriksen, J. J., Sauer, S. P. A., Mikkelsen, K. V., Christiansen, O., Jensen, H. J. A. & Kongsted, J., 1 Jul 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.

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

60 Citations (Scopus)

First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride

Rusakov, Y. Y., Krivdin, L. B., Østerstrøm, F. F., Sauer, S. P. A., Potapov, V. A. & Amosova, S. V., 21 Aug 2013, In: Physical Chemistry Chemical Physics. 15, 31, p. 13101-13107 7 p.

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

24 Citations (Scopus)

Glycine: theory of the interaction with fast ion radiation

Sabin, J. R., Oddershede, J. & Sauer, S. P. A., 2013, Glycine. Vojak, W. (ed.). Nova Science Publishers, p. 79-96 18 p.

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

2 Downloads (Pure)

Halogen effect on structure and ¹³C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles

Radula-Janik, K., Kupka, T., Ejsmont, K., Daszkiewicz, Z. & Sauer, S. P. A., Oct 2013, In: Magnetic Resonance in Chemistry. 51, 10, p. 630-635 6 p.

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

22 Citations (Scopus)

Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands

Morsing, T. J., Sauer, S. P. A., Weihe, H., Bendix, J. & Døssing, A. R., 24 Feb 2013, In: Inorganica Chimica Acta. 396, p. 72-77 6 p.

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

9 Citations (Scopus)

On the determination of the mean excitation energy of water

Sabin, J. R., Oddershede, J. & Sauer, S. P. A., 2013, Advances in quantum chemistry. Elsevier, p. 63-77 15 p. (Advances in Quantum Chemistry, Vol. 65).

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

9 Citations (Scopus)

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, S. P. A., Sept 2013, In: Current Inorganic Chemistry. 3, 3, p. 270-283 14 p.

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

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

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

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

Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

Kuhlman, T. S., Sauer, S. P. A., Sølling, T. I. & Møller, K. B., 2013, In: E P J Web of Conferences. 41, 3 p., 02033.

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

Raman af hvide pigmenter

Reeler, N. E. A., Nielsen, O. F., Sauer, S. P. A., Kjærgaard, H. G., Borring, N., Filtenborg, T., Vila, A. & Wadum, J., 2013, In: Dansk Kemi. 94, 12, p. 30-34 4 p.

Research output: Contribution to journal › Journal article › Research

5 Downloads (Pure)

Relation between properties of long-range diatomic bound states

Spirko, V., Sauer, S. P. A. & Szalewicz, K., 23 Jan 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

6 Citations (Scopus)

Validating and analyzing EPR hyperfine coupling constants with density functional theory

Hedegård, E. D., Kongsted, J. & Sauer, S. P. A., 14 May 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

22 Citations (Scopus)

2012

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Paidarová, I. & Sauer, S. P. A., 2012, In: A I P Conference Proceedings. 1504, p. 695-698 4 p.

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

10 Citations (Scopus)

Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

Provasi, P. F., Caputo, M. C., Sauer, S. P. A., Alkorta, I. & Elguero, J., 15 Oct 2012, In: Theoretical and Computational Chemistry. 998, p. 98-105 8 p.

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

14 Citations (Scopus)

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, S. P. A. & Hemmingsen, L. B. S., 14 Dec 2012, In: Physical Chemistry Chemical Physics. 14, 46, p. 16070-16079 10 p.

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

10 Citations (Scopus)

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

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

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

10 Citations (Scopus)

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

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

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

23 Citations (Scopus)

Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

Hedegård, E. D., Kongsted, J. & Sauer, S. P. A., 14 Aug 2012, In: Physical Chemistry Chemical Physics. 14, 30, p. 10669-10676 8 p.

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

23 Citations (Scopus)

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study

Kjær, H., Nielsen, M. R., Pagola, G. I., Ferraro, M. B., Lazzeretti, P. & Sauer, S. P. A., 5 Sept 2012, In: Journal of Computational Chemistry. 33, 23, p. 1845-1853 9 p.

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

15 Citations (Scopus)

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

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

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

18 Citations (Scopus)

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

Eriksen, J. J., Sauer, S. P. A., Mikkelsen, K. V., Jensen, H. J. A. & Kongsted, J., 30 Sept 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.

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

31 Citations (Scopus)

Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketones

Kuhlman, T. S., Sauer, S. P. A., Sølling, T. I. & Møller, K. B., 14 Dec 2012, In: Journal of Chemical Physics. 137, 22, 9 p.

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

9 Citations (Scopus)

Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

Kong, Q., Kjær, K. S., Haldrup, K., Sauer, S. P. A., Brandt van Driel, T., Christensen, M., Nielsen, M. M. & Wulff, M., 17 Jan 2012, In: Chemical Physics. 393, 1, p. 117–122

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

11 Citations (Scopus)

Theory and calculation of stopping cross sections of nucleobases for swift ions

Sauer, S. 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

2011

An Isofagomine Analogue with an Amidine at the Pseudoanomeric Position

Lindbäck, E., López, Ó., Fernández-Bolaños, J. G., Sauer, S. P. A. & Bols, M., 3 Jun 2011, In: Organic Letters. 13, 11, p. 2908-2911

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

13 Citations (Scopus)

Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin spin coupling constants: Carbocycles

Kjær, H., Sauer, S. P. A., Kongsted, J., Rusakov, Y. Y. & Krivdin, L. B., 18 Mar 2011, In: Chemical Physics. 381, p. 35 43 p.

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

28 Citations (Scopus)

Benchmarking the multipole shielding polarizability / reaction field approach to solvation against QM/MM. Applications to the shielding constants of N-methylacetamide

Kjær, H., Sauer, S. P. A. & Kongsted, J., 28 Jan 2011, In: Journal of Chemical Physics. 134, 4, p. 044514 11 p.

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

8 Citations (Scopus)

Calculated rotational and vibrational g factors of LiH X ¹S⁺ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

Sauer, S. P. A., Paidarová, I., Oddershede, J., Bak, K. L. & Ogilvie, J. F., 15 Mar 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 736-752

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

4 Citations (Scopus)

16 Citations (Scopus)

Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy

Pagola, G. I., Ferraro, M. B., Pelloni, S., Lazzeretti, P. & Sauer, S. P. A., 1 Jun 2011, In: Theoretical Chemistry Accounts. 129, 3-5, p. 359-366 7 p.

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

18 Citations (Scopus)

Erratum: Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy

Pagola, G. I., Ferraro, M. B., Pelloni, S., Lazzeretti, P. & Sauer, S. P. A., 12 Aug 2011, In: Theoretical Chemistry Accounts. 130, 1, p. 127 1 p.

Research output: Contribution to journal › Comment/debate › Research › peer-review

5 Citations (Scopus)

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) Complete Basis Set Limit Isotropic Nuclear Magnetic Shieldings via affordable DFT/CBS Calculations

Kupka, T., Stachow, M., Nieradka, M., Kaminsky, J., Pluta, T. & Sauer, S. P. A., May 2011, In: Magnetic Resonance in Chemistry. 49, 4, p. 231-236

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

31 Citations (Scopus)

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

Bendix, J., Anthon, C., Schau-Magnussen, M., Brock-Nannestad, T., Vibenholt, J., Rehman, M. & Sauer, S. P. A., 2 May 2011, In: Angewandte Chemie International Edition. 50, 19, p. 4480-4483

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

18 Citations (Scopus)

Mean Excitation Energies for Biomolecules: Glycine to DNA

Sauer, S. P. A., Oddershede, J. & Sabin, J. R., 28 Jul 2011, In: Advances in Quantum Chemistry. 62, p. 215-242

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

11 Citations (Scopus)

Molecular Electromagnetism: A Computational Chemistry Approach

Sauer, S. P. A., Aug 2011, Oxford: Oxford University Press. 320 p.

Research output: Book/Report › Book › Education

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, L. B. S. & Sauer, S. P. A., 28 Jul 2011, In: Journal of Chemical Physics. 135, 044306, 11 p.

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

44 Citations (Scopus)

Optimized Basis sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d atoms Sc–Zn

Hedegård, E. D., Kongsted, J. & Sauer, S. P. A., 13 Dec 2011, In: Journal of Chemical Theory and Computation. 7, 12, p. 4077 4087 p.

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

50 Citations (Scopus)

Pople style basis sets for the calculation of NMR spin-spin coupling constants: the 6-31G-J and 6-311G-J basis sets

Kjær, H. & Sauer, S. P. A., 13 Dec 2011, In: Journal of Chemical Theory and Computation. 7, 12, p. 4070 4076 p.

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

32 Citations (Scopus)

The coupling constant polarizability and hyperpolarizabilty of ¹J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation

Kjær, H., Sauer, S. P. A. & Kongsted, J., 30 Nov 2011, In: Journal of Computational Chemistry. 32, 15, p. 3168-3174 7 p.

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

5 Citations (Scopus)

2010

Amendment: Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals (Phys. Chem. Chem. Phys., 2009, 11, 3987–3995)

Provasi, P. F. & Sauer, S. P. A., 10 Nov 2010, In: Physical Chemistry Chemical Physics. 12, 45, p. 15132 1 p.

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

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

Silva-Junior, M. R., Sauer, S. P. A., Schreiber, M. & Thiel, W., 2010, In: Molecular Physics. 108, 3 & 4, p. 453-465

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

112 Citations (Scopus)

Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

Kjær, H., Sauer, S. P. A. & Kongsted, J., 14 Oct 2010, In: Journal of Chemical Physics. 133, 14, p. 144106 13 p.

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

59 Citations (Scopus)

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A. & Thiel, W., 7 Nov 2010, In: Journal of Chemical Physics. 133, 17, p. 174318 13 p.

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

165 Citations (Scopus)

Stephan P. A. Sauer

Research output

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