Browse by Author Kaupp, Martin
Showing results 1 to 10 of 10
| Preview | Issue Date | Title | Author(s) | Editor(s) |
 | 2011 | Cluster or periodic, static or dynamic-the challenge of calculating the g tensor of the solid-state glycine radical | Pauwels, Ewald; Asher, James; Kaupp, Martin; Waroquier, Michel | - |
 | 2011 | Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge? | Kaupp, Martin; Renz, Manuel; Parthey, Matthias; Stolte, Matthias; Würthner, Frank; Lambert, Christoph | - |
 | 2015 | Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexes | Kroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald | - |
 | 2011 | Elucidating mechanisms in haem copper oxidases: The high-affinity Q(H) binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theory | MacMillan, Fraser; Kacprzak, Sylwia; Hellwig, Petra; Grimaldi, Stephane; Michel, Hartmut; Kaupp, Martin | - |
 | 2016 | Giant spin-orbit effects on H-1 and C-13 NMR shifts for uranium(VI) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions | Greif, Anja H.; Hrobárik, Peter; Autschbach, Jochen; Kaupp, Martin | - |
 | 2014 | Ligand spheres in asymmetric hetero Diels-Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling | Umamaheswari, V.; Cias, Pawel; Pöppl, Andreas; Kaupp, Martin; Gescheidt, Georg | - |
 | 2015 | Mechanism of the cooperative Si-H bond activation at Ru-S bonds | Stahl, Timo; Hrobárik, Peter; Königs, C. David F.; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Kemper, Sebastian; Kaupp, Martin; Klare, Hendrik F. T.; Oestreich, Martin | - |
 | 2016 | New approaches for the calibration of exchange-energy densities in local hybrid functionals | Maier, Toni M.; Haasler, Matthias; Arbuznikov, Alexey V.; Kaupp, Martin | - |
 | 2013 | The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexes | Bock, Sören; Eaves, Samantha G.; Parthey, Matthias; Kaupp, Martin; Guennic, Boris le; Halet, Jean-François; Yufit, Dmitry S.; Howard, Judith A. K.; Low, Paul J. | - |
 | 2014 | Synthesis and vibrational spectroscopy of Fe-57-labeled models of [NiFe] hydrogenase: first direct observation of a nickel-iron interaction | Schilter, David; Pelmenschikov, Vladimir; Wang, Hongxin; Meier, Florian; Gee, Leland B.; Yoda, Yoshitaka; Kaupp, Martin; Rauchfuss, Thomas B.; Cramer, Stephen P. | - |