Stephan P. A. Sauer
Contact
Dr. Stephan P. A. Sauer
Univ. of Copenhagen
Dept. of Chemistry
Universitetsparken 5
DK-2100 Copenhagen Ø
Denmark
website,
mail
Expertise
Metals: -
Techniques: Calculation of EPR, NMR, Mössbauer and PAC parameters, DFT, CCSD
Resources: Some computers, many different quantum chemical programs (DALTON, Dirac, Orca, ADF, Turbomole, Molpro, Molcas, Gaussian, NWChem)
Recent publications
K. Aidas, C. Angeli, K.L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E.K. Dalskov, U. Ekström, T. Enevoldsen, J.J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A.C. Hennum, H. Hettema, E. Hjertenaes, S. Høst, I. Høyvik, M.F. Iozzi, B. Jansík, H.J.A. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnaes, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J.M.H. Olsen, A. Osted, M.J. Packer, F. Pawlowski, T.B. Pedersen, P.F. Provasi, S. Reine, Z. Rinkevicius, T.A. Ruden, K. Ruud, V.V. Rybkin, P. Sałek, C.C.M. Samson, A.S. de Merás, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. Sneskov, A.H. Steindal, K.O. Sylvester-Hvid, P.R. Taylor, A.M. Teale, E.I. Tellgren, D.P. Tew, A.J. Thorvaldsen, L. Thøgersen, O. Vahtras, M.A. Watson, D.J.D. Wilson, M. Ziolkowski, and H. Ågren
"The Dalton quantum chemistry program system"
WIREs Comput Mol Sci 2014, 4, 269-284
[abstract]
DOI: 10.1002/wcms.1172
E.D. Hedegård, J. Kongsted, and S.P.A. Sauer
"Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory"
J. Chem. Theory Comput. 2013, 9, 2380-2388
[abstract]
DOI: 10.1021/ct400171c
E.D. Hedegård, J. Kongsted, and S.P.A. Sauer
"Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn"
J. Chem. Theory Comput. 2011, 7, 4077-4087
[abstract]
DOI: 10.1021/ct200587k
J. Bendix, C. Anthon, M. Schau-Magnussen, T. Brock-Nannestad, J. Vibenholt, M. Rehman, and S.P.A. Sauer
"Heterobimetallic Nitride Complexes from Terminal Chromium(V) Nitride Complexes: Hyperfine Coupling Increases with Distance"
Angew. Chem. Int. Ed. 2011, 50, 4480-4483
[abstract]
DOI: 10.1002/anie.201008153
S.P.A. Sauer
"Molecular Electromagnetism: A Computational Chemistry Approach"
Oxford University Press 2011
[table of contents]
