Browse by Author Kaupp, Martin

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PreviewIssue DateTitleAuthor(s)Editor(s)
c1cp21452g.pdf.jpg2011Cluster or periodic, static or dynamic-the challenge of calculating the g tensor of the solid-state glycine radicalPauwels, Ewald; Asher, James; Kaupp, Martin; Waroquier, Michel-
c1cp21772k.pdf.jpg2011Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?Kaupp, Martin; Renz, Manuel; Parthey, Matthias; Stolte, Matthias; Würthner, Frank; Lambert, Christoph-
Kroll_2015.pdf.jpg2015Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexesKroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald-
c005149g.pdf.jpg2011Elucidating mechanisms in haem copper oxidases: The high-affinity Q(H) binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theoryMacMillan, Fraser; Kacprzak, Sylwia; Hellwig, Petra; Grimaldi, Stephane; Michel, Hartmut; Kaupp, Martin-
c6cp06129j.pdf.jpg2016Giant 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 predictionsGreif, Anja H.; Hrobárik, Peter; Autschbach, Jochen; Kaupp, Martin-
c3dt51602d.pdf.jpg2014Ligand spheres in asymmetric hetero Diels-Alder reactions catalyzed by Cu(II) box complexes: experiment and modelingUmamaheswari, V.; Cias, Pawel; Pöppl, Andreas; Kaupp, Martin; Gescheidt, Georg-
c5sc01035g.pdf.jpg2015Mechanism of the cooperative Si-H bond activation at Ru-S bondsStahl, Timo; Hrobárik, Peter; Königs, C. David F.; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Kemper, Sebastian; Kaupp, Martin; Klare, Hendrik F. T.; Oestreich, Martin-
c6cp00990e.pdf.jpg2016New approaches for the calibration of exchange-energy densities in local hybrid functionalsMaier, Toni M.; Haasler, Matthias; Arbuznikov, Alexey V.; Kaupp, Martin-
c3dt33052d.pdf.jpg2013The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexesBock, Sören; Eaves, Samantha G.; Parthey, Matthias; Kaupp, Martin; Guennic, Boris le; Halet, Jean-François; Yufit, Dmitry S.; Howard, Judith A. K.; Low, Paul J.-
c4cc04572f.pdf.jpg2014Synthesis and vibrational spectroscopy of Fe-57-labeled models of [NiFe] hydrogenase: first direct observation of a nickel-iron interactionSchilter, David; Pelmenschikov, Vladimir; Wang, Hongxin; Meier, Florian; Gee, Leland B.; Yoda, Yoshitaka; Kaupp, Martin; Rauchfuss, Thomas B.; Cramer, Stephen P.-