| Preview | Issue Date | Title | Author(s) | Editor(s) |
 | 20-Sep-2019 | Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes | Talavera, Maria; Müller, Robert; Ahrens, Theresia; von Hahmann, Cortney N.; Braun-Cula, Beatrice; Kaupp, Martin; Braun, Thomas | - |
 | 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 | - |
 | 11-Dec-2020 | Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations | Caserta, 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 | - |
 | 24-Jun-2019 | Insights from 125Te and 57Fe nuclear resonance vibrational spectroscopy: a [4Fe–4Te] cluster from two points of view | Wittkamp, Florian; Mishra, Nakul; Wang, Hongxin; Wille, Hans-Christian; Steinbrügge, René; Kaupp, Martin; Cramer, Stephen P.; Apfel, Ulf-Peter; Pelmenschikov, Vladimir | - |
 | 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 | - |
 | 25-May-2020 | Ein neutrales 1,4‐Diborabenzol als π‐Ligand in Actinoidkomplexen | Paprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger | - |
 | 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. | - |
 | 23-Jun-2020 | Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table | Vı́cha, Jan; NovotnýJan, Jan; Komorovsky, Stanislav; Straka, Michal; Kaupp, Martin; Marek, Radek | - |
 | 24-Apr-2020 | Stable Actinide π Complexes of a Neutral 1,4-Diborabenzene | Paprocki, Valerie; Hrobárik, Peter; Harriman, Katie L. M.; Luff, Martin S.; Kupfer, Thomas; Kaupp, Martin; Murugesu, Muralee; Braunschweig, Holger | - |
 | 3-Mar-2021 | The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds | Liebing, Phil; Pitts, Cody Ross; Reimann, Marc; Trapp, Nils; Rombach, David; Bornemann, Dustin; Kaupp, Martin; Togni, Antonio | - |
 | 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. | - |
 | 13-May-2020 | TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations | Balasubramani, 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. | - |