Browse by Author Kaupp, Martin

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PreviewIssue DateTitleAuthor(s)Editor(s)
c9fd00059c.pdf.jpg20-Sep-2019Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexesTalavera, Maria; Müller, Robert; Ahrens, Theresia; von Hahmann, Cortney N.; Braun-Cula, Beatrice; Kaupp, Martin; Braun, Thomas-
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-
Caserta_etal_Hydroxy-bridged_2020.pdf.jpg11-Dec-2020Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computationsCaserta, Giorgio; Pelmenschikov, Vladimir; Lorent, Christian; Waffo, Armel F. Tadjoung; Katz, Sagie; Lauterbach, Lars; Schoknecht, Janna; Wang, Hongxin; Yoda, Yoshitaka; Tamasaku, Kenji; Kaupp, Martin; Hildebrandt, Peter; Lenz, Oliver; Cramer, Stephen P.; Zebger, Ingo-
Wittkamp_etal_Insights_2019.pdf.jpg24-Jun-2019Insights from 125Te and 57Fe nuclear resonance vibrational spectroscopy: a [4Fe–4Te] cluster from two points of viewWittkamp, Florian; Mishra, Nakul; Wang, Hongxin; Wille, Hans-Christian; Steinbrügge, René; Kaupp, Martin; Cramer, Stephen P.; Apfel, Ulf-Peter; Pelmenschikov, Vladimir-
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-
ANGE_ANGE202004501.pdf.jpg25-May-2020Ein neutrales 1,4‐Diborabenzol als π‐Ligand in ActinoidkomplexenPaprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger-
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.-
acs.chemrev.9b00785.pdf.jpg23-Jun-2020Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic TableVı́cha, Jan; NovotnýJan, Jan; Komorovsky, Stanislav; Straka, Michal; Kaupp, Martin; Marek, Radek-
Paprocki_etal_Stable_2020.pdf.jpg24-Apr-2020Stable Actinide π Complexes of a Neutral 1,4-DiborabenzenePaprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger-
CHEM_CHEM202100163.pdf.jpg3-Mar-2021The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene CompoundsLiebing, Phil; Pitts, Cody Ross; Reimann, Marc; Trapp, Nils; Rombach, David; Bornemann, Dustin; Kaupp, Martin; Togni, Antonio-
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.-
balasubramani_etal_2020.pdf.jpg13-May-2020TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulationsBalasubramani, Sree Ganesh; Chen, Guo P.; Coriani, Sonia; Diedenhofen, Michael; Frank, Marius S.; Franzke, Yannick J.; Furche, Filipp; Grotjahn, Robin; Harding, Michael E.; Hättig, Christof; Hellweg, Arnim; Helmich-Paris, Benjamin; Holzer, Christof; Huniar, Uwe; Kaupp, Martin; Marefat Khah, Alireza; Karbalaei Khani, Sarah; Müller, Thomas; Mack, Fabian; Nguyen, Brian D.; Parker, Shane M.; Perlt, Eva; Rappoport, Dmitrij; Reiter, Kevin; Roy, Saswata; Rückert, Matthias; Schmitz, Gunnar; Sierka, Marek; Tapavicza, Enrico; Tew, David P.; van Wüllen, Christoph; Voora, Vamsee K.; Weigend, Florian; Wodyński, Artur; Yu, Jason M.-