Prof. Dr. Martin Kaupp - Publications

2431 Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand W. Lubitz, S. P. Cramer, T. B. Rauchfuss, M. Kaupp, C. P. Richers, J. A. Birrell, V. Pelmenschikov, E. J. Reijerse The Journal of Physical Chemistry Letters 2019, 6794–6799, 10.1021/acs.jpclett.9b02354

2415 Insights from125Te and57Fe nuclear resonance vibrational spectroscopy: a [4Fe–4Te] cluster from two points of view F. Wittkamp, N. Mishra, H. Wang, H. C. Wille, R. Steinbrügge, M. Kaupp, S. P. Cramer, U. P. Apfel, V. Pelmenschikov Chemical Science 2019, 10.1039/C9SC02025J

2360 Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4and LiCoPO4 A. Mondal, M. Kaupp The Journal of Physical Chemistry Letters 2018, 9, 1480–1484, 10.1021/acs.jpclett.8b00407

2303 Terminal Hydride Species in [FeFe]-Hydrogenases Are Vibrationally Coupled to the Active Site Environment C. C. Pham, D. W. Mulder, V. Pelmenschikov, P. W. King, M. W. Ratzloff, H. Wang, N. Mishra, E. E. Alp, J. Zhao, M. Y. Hu, K. Tamasaku, Y. Yoda, S. P. Cramer Angewandte Chemie International Edition 2018, 57, 10605–10609, 10.1002/anie.201805144

2301 High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT V. Pelmenschikov, L. B. Gee, H. Wang, K. C. MacLeod, S. F. McWilliams, K. L. Skubi, S. P. Cramer, P. L. Holland Angewandte Chemie International Edition 2018, 57, 9367–9371, 10.1002/anie.201804601

2207 Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiIIand SiIVChalcogenide Complexes A. Burchert, R. Müller, S. Yao, C. Schattenberg, Y. Xiong, M. Kaupp, M. Driess Angewandte Chemie International Edition 2017, 56, 6298–6301, 10.1002/anie.201700530

2200 Insights intotrans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes A. H. Greif, P. Hrobárik, M. Kaupp Chemistry - A European Journal 2017, 23, 9790–9803, 10.1002/chem.201700844

2199 Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes S. Gohr, P. Hrobárik, M. Kaupp The Journal of Physical Chemistry A 2017, 121, 9106–9117, 10.1021/acs.jpca.7b08768

2198 Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) Towards CO2: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ M. Firouzbakht, N. J. Rijs, M. Schlangen, M. Kaupp, H. Schwarz Topics in Catalysis 2018, 61, 575–584, 10.1007/s11244-018-0903-8

2197 Exact Mapping from Many‐Spin Hamiltonians to Giant‐Spin Hamiltonians S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp Chemistry – A European Journal 2018, 24, 4689–4702, 10.1002/chem.201705897

2176 Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins P. Consentius, B. Loll, U. Gohlke, C. Alings, C. Müller, R. Müller, C. Teutloff, U. Heinemann, M. Kaupp, M. C. Wahl, T. Risse The Journal of Physical Chemistry Letters 2017, 8, 1113–1117, 10.1021/acs.jpclett.6b02971

2172 Sterically Stabilized Terminal Hydride of a Diiron Dithiolate M. R. Carlson, D. L. Gray, C. P. Richers, W. Wang, P. H. Zhao, T. B. Rauchfuss, V. Pelmenschikov, C. C. Pham, L. B. Gee, H. Wang, S. P. Cramer Inorganic Chemistry 2018, 57, 1988–2001, 10.1021/acs.inorgchem.7b02903

2146 Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory V. Pelmenschikov, J. A. Birrell, C. C. Pham, N. Mishra, H. Wang, C. Sommer, E. Reijerse, C. P. Richers, K. Tamasaku, Y. Yoda, T. B. Rauchfuss, W. Lubitz, S. P. Cramer Journal of the American Chemical Society 2017, 10.1021/jacs.7b09751

2142 On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+Complexes (L=C6H5, C5H4N, CN) towards Methane S. Zhou, M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2017, 23, 14430–14433, 10.1002/chem.201703767

2139 Metal-Dependent Strengthening and Weakening of M−H and M−C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+and [MH]+(M=Mo, Ti) M. Firouzbakht, S. Zhou, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2017, 23, 12346–12352, 10.1002/chem.201701615

2119 Direct Observation of an Iron-Bound Terminal Hydride in [FeFe]-Hydrogenase by Nuclear Resonance Vibrational Spectroscopy E. J. Reijerse, C. C. Pham, V. Pelmenschikov, R. Gilbert-Wilson, A. Adamska-Venkatesh, J. F. Siebel, L. B. Gee, Y. Yoda, K. Tamasaku, W. Lubitz, T. B. Rauchfuss, S. P. Cramer Journal of the American Chemical Society 2017, 139, 4306–4309, 10.1021/jacs.7b00686

2052 Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet S. G. Tabrizi, A. V. Arbuznikov, M. Kaupp Chemistry - A European Journal 2016, 22, 6853–6862, 10.1002/chem.201504896

2051 Completing the Heterocubane Family [Cp*AlE]4(E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4and Reactivity of [Cp*AlO]4toward Hydrolysis A. C. Stelzer, P. Hrobárik, T. Braun, M. Kaupp, B. Braun-Cula Inorganic Chemistry 2016, 55, 4915–4923, 10.1021/acs.inorgchem.6b00462

2050 Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp The Journal of Physical Chemistry A 2016, 120, 6864–6879, 10.1021/acs.jpca.6b06896

2049 Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling P. Consentius, U. Gohlke, B. Loll, C. Alings, R. Müller, U. Heinemann, M. Kaupp, M. Wahl, T. Risse Journal of the American Chemical Society 2016, 138, 12868–12875, 10.1021/jacs.6b05507

2048 Giant spin–orbit effects on1H and13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions A. H. Greif, P. Hrobárik, J. Autschbach, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 30462–30474, 10.1039/C6CP06129J

1951 Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles L. Benda, J. Mareš, E. Ravera, G. Parigi, C. Luchinat, M. Kaupp, J. Vaara Angewandte Chemie International Edition 2016, 55, 14713–14717, 10.1002/anie.201608829

1948 Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Journal of Catalysis 2016, 343, 68–74, 10.1016/j.jcat.2015.09.012

1927 On the Activation of Methane and Carbon Dioxide by [HTaO]+and [TaOH]+in the Gas Phase: A Mechanistic Study M. Firouzbakht, N. J. Rijs, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2016, 22, 10581–10589, 10.1002/chem.201601339

1926 Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses D. Mitra, S. J. George, Y. Guo, S. Kamali, S. Keable, J. W. Peters, V. Pelmenschikov, D. A. Case, S. P. Cramer Journal of the American Chemical Society 2013, 135, 2530–2543, 10.1021/ja307027n

1925 Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective K. H. Hopmann, V. Pelmenschikov, W. G. Han Du, L. Noodleman Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity Marcel Swart and Miquel Costas John Wiley & Sons 2015,

1924 Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy — Observation of a candidate promoting vibration M. Maiuri, I. Delfino, G. Cerullo, C. Manzoni, V. Pelmenschikov, Y. Guo, H. Wang, L. B. Gee, C. H. Dapper, W. E. Newton, S. P. Cramer Journal of Inorganic Biochemistry 2015, 153, 128–135, 10.1016/j.jinorgbio.2015.07.005

1923 The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study S. G. Tabrizi, V. Pelmenschikov, L. Noodleman, M. Kaupp Journal of Chemical Theory and Computation 2016, 12, 174–187, 10.1021/acs.jctc.5b00854

1922 Characterization of the [3Fe–4S]0/1+ cluster from the D14C variant of Pyrococcus furiosus ferredoxin via combined NRVS and DFT analyses L. Lauterbach, L. B. Gee, V. Pelmenschikov, F. E. Jenney, S. Kamali, Y. Yoda, M. W. W. Adams, S. P. Cramer Dalton Trans. 2016, 45, 7215–7219, 10.1039/C5DT04760A

1818 A Relativistic Quantum-Chemical Analysis of the trans Influence on1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes A. H. Greif, P. Hrobárik, V. Hrobáriková, A. V. Arbuznikov, J. Autschbach, M. Kaupp Inorganic Chemistry 2015, 54, 7199–7208, 10.1021/acs.inorgchem.5b00446

1817 Biomimetische [2Fe-2S]-Cluster mit stark delokalisierten gemischtvalenten Eisenzentren S. Yao, F. Meier, N. Lindenmaier, R. Rudolph, B. Blom, M. Adelhardt, J. Sutter, S. Mebs, M. Haumann, K. Meyer, M. Kaupp, M. Driess Angewandte Chemie 2015, 127, 12686–12690, 10.1002/ange.201506788

1816 Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution K. Theilacker, H. B. Schlegel, M. Kaupp, P. Schwerdtfeger Inorganic Chemistry 2015, 54, 9869–9875, 10.1021/acs.inorgchem.5b01632

1815 Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes N. Kroll, K. Theilacker, M. Schoknecht, D. Baabe, D. Wiedemann, M. Kaupp, A. Grohmann, G. Hörner Dalton Trans. 2015, 44, 19232–19247, 10.1039/C5DT02502H

1814 Four-Component Relativistic Density Functional Theory Calculations of EPRg- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin–Orbit Effects S. Gohr, P. Hrobárik, M. Repiský, S. Komorovský, K. Ruud, M. Kaupp The Journal of Physical Chemistry A 2015, 119, 12892–12905, 10.1021/acs.jpca.5b10996

1716 Biomimetic [2Fe-2S] Clusters with Extensively Delocalized Mixed-Valence Iron Centers S. Yao, F. Meier, N. Lindenmaier, R. Rudolph, B. Blom, M. Adelhardt, J. Sutter, S. Mebs, M. Haumann, K. Meyer, M. Kaupp, M. Driess Angewandte Chemie International Edition 2015, 54, 12506–12510, 10.1002/anie.201506788

1710 Mechanism of the cooperative Si–H bond activation at Ru–S bonds T. Stahl, P. Hrobárik, C. D. F. Königs, Y. Ohki, K. Tatsumi, S. Kemper, M. Kaupp, H. F. T. Klare, M. Oestreich Chem. Sci. 2015, 6, 4324–4334, 10.1039/C5SC01035G

1697 Resonance Raman Spectroscopic Analysis of the [NiFe] Active Site and the Proximal [4Fe-3S] Cluster of an O2 -Tolerant Membrane-Bound Hydrogenase in the Crystalline State E. Siebert, Y. Rippers, S. Frielingsdorf, J. Fritsch, A. Schmidt, J. Kalms, S. Katz, O. Lenz, P. Scheerer, L. Paasche, V. Pelmenschikov, U. Kuhlmann, M. A. Mroginski, I. Zebger, P. Hildebrandt The Journal of Physical Chemistry B 2015, 119, 13785–13796, 10.1021/acs.jpcb.5b04119

1692 Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy H. Ogata, T. Krämer, H. Wang, D. Schilter, V. Pelmenschikov, M. van Gastel, F. Neese, T. B. Rauchfuss, L. B. Gee, A. D. Scott, Y. Yoda, Y. Tanaka, W. Lubitz, S. P. Cramer Nature Communications 2015, 6, 7890– 10.1038/ncomms8890

1690 Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover T. P. Gerasimova, S. A. Katsyuba, L. G. Lavrenova, V. Pelmenschikov, M. Kaupp Journal of Molecular Structure 2015, 1101, 8–13, 10.1016/j.molstruc.2015.08.001

1683 Docking and Migration of Carbon Monoxide in Nitrogenase: The Case for Gated Pockets from Infrared Spectroscopy and Molecular Dynamics L. B. Gee, I. Leontyev, A. Stuchebrukhov, A. D. Scott, V. Pelmenschikov, S. P. Cramer Biochemistry 2015, 54, 3314–3319, 10.1021/acs.biochem.5b00216

1544 On Ammonia Binding to the Oxygen-Evolving Complex of Photosystem II: A Quantum Chemical Study J. Schraut, M. Kaupp Chemistry - A European Journal 2014, 20, 7300–7308, 10.1002/chem.201304464

1543 Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme M. Parthey, M. Kaupp Chemical Society Reviews 2014, 43, 5067– 10.1039/C3CS60481K

1542 Ligand spheres in asymmetric hetero Diels–Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling V. Umamaheswari, P. Cias, A. Pöppl, M. Kaupp, G. Gescheidt Dalton Transactions 2014, 43, 698– 10.1039/c3dt51602d

1531 Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(μ-S2)Fe] Complex with Disulfur Monoradical character R. Rudolph, B. Blom, S. Yao, F. Meier, E. Bill, M. van Gastel, N. Lindenmaier, M. Kaupp, M. Driess Organometallics 2014, 33, 3154–3162, 10.1021/om500381t

1467 Controlling fertilization and cAMP signaling in sperm by optogenetics V. Jansen, L. Alvarez, M. Balbach, T. Strünker, P. Hegemann, U. B. Kaupp, D. Wachten eLife 2015, 4, 10.7554/eLife.05161

1443 Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom A. D. Scott, V. Pelmenschikov, Y. Guo, L. Yan, H. Wang, S. J. George, C. H. Dapper, W. E. Newton, Y. Yoda, Y. Tanaka, S. P. Cramer Journal of the American Chemical Society 2014, 136, 15942–15954, 10.1021/ja505720m

1433 From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess Nature Chemistry 2010, 2, 577–580, 10.1038/nchem.666

1427 Synthesis and vibrational spectroscopy of 57Fe-labeled models of [NiFe] hydrogenase: first direct observation of a nickel–iron interaction D. Schilter, V. Pelmenschikov, H. Wang, F. Meier, L. B. Gee, Y. Yoda, M. Kaupp, T. B. Rauchfuss, S. P. Cramer Chemical Communications Chem. Commun. 2014, 50, 13469–13472, 10.1039/C4CC04572F

1403 Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex T. T. Metsänen, P. Hrobárik, H. F. T. Klare, M. Kaupp, M. Oestreich Journal of the American Chemical Society 2014, 136, 6912–6915, 10.1021/ja503254f

1396 Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase S. Frielingsdorf, J. Fritsch, A. Schmidt, M. Hammer, J. Löwenstein, E. Siebert, V. Pelmenschikov, T. Jaenicke, J. Kalms, Y. Rippers, F. Lendzian, I. Zebger, C. Teutloff, M. Kaupp, R. Bittl, P. Hildebrandt, B. Friedrich, O. Lenz, P. Scheerer Nature Chemical Biology 2014, 10, 378–385, 10.1038/nchembio.1500

1297 A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) ] [UO (CH SiMe ) ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl L. A. Seaman, P. Hrobárik, M. F. Schettini, S. Fortier, M. Kaupp, T. W. Hayton Angewandte Chemie International Edition 2013, 52, 3259–3263, 10.1002/anie.201209611

1291 Refining the Interpretation of Near-Infrared Band Shapes in a Polyynediyl Molecular Wire M. Parthey, J. B. G. Gluyas, P. A. Schauer, D. S. Yufit, J. A. K. Howard, M. Kaupp, P. J. Low Chemistry - A European Journal 2013, 19, 9780–9784, 10.1002/chem.201301747

1290 Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes K. B. Vincent, Q. Zeng, M. Parthey, D. S. Yufit, J. A. K. Howard, F. Hartl, M. Kaupp, P. J. Low Organometallics 2013, 32, 6022–6032, 10.1021/om400535y

1289 Synthesis and Bonding in Carbene Complexes of an Unsymmetrical Dilithio Methandiide: A Combined Experimental and Theoretical Study V. H. Gessner, F. Meier, D. Uhrich, M. Kaupp Chemistry - A European Journal 2013, 19, 16729–16739, 10.1002/chem.201303115

1288 From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction D. Gallego, A. Brück, E. Irran, F. Meier, M. Kaupp, M. Driess, J. F. Hartwig Journal of the American Chemical Society 2013, 135, 15617–15626, 10.1021/ja408137t

1241 The HydG Enzyme Generates an Fe(CO)2(CN) Synthon in Assembly of the FeFe Hydrogenase H-Cluster J. M. Kuchenreuther, W. K. Myers, D. L. M. Suess, T. A. Stich, V. Pelmenschikov, S. A. Shiigi, S. P. Cramer, J. R. Swartz, R. D. Britt, S. J. George Science 2014, 343, 424–427, 10.1126/science.1246572

1175 The Family of Ferrocene-Stabilized Silylium Ions: Synthesis, 29Si NMR Characterization, Lewis Acidity, Substituent Scrambling, and Quantum-Chemical Analyses K. Müther, P. Hrobárik, V. Hrobáriková, M. Kaupp, M. Oestreich Chemistry - A European Journal 2013, 19, 16579–16594, 10.1002/chem.201302885

1144 IR-Monitored Photolysis of CO-Inhibited Nitrogenase: A Major EPR-Silent Species with Coupled Terminal CO Ligands L. Yan, V. Pelmenschikov, C. H. Dapper, A. D. Scott, W. E. Newton, S. P. Cramer Chemistry - A European Journal 2012, 18, 16349–16357, 10.1002/chem.201202072

1143 Redox-Dependent Structural Transformations of the [4Fe-3S] Proximal Cluster in O2-Tolerant Membrane-Bound [NiFe]-Hydrogenase: A DFT Study V. Pelmenschikov, M. Kaupp Journal of the American Chemical Society 2013, 135, 11809–11823, 10.1021/ja402159u

884 Assessment of Higher-Order Spin-Orbit Effects on Electronic g-Tensors of d 1 Transition-Metal Complexes by Relativistic Two- and Four-Component Methods P. Hrobárik, M. Repiský, S. Komorovský, V. Hrobárikova, M. Kaupp Theoretical Chemistry Accounts 2011, 3, 715–725, 10.1007/a00214-011-0951-7

882 Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model P. Hrobárik, V. Hrobárikova, F. Meier, M. Repisky, S. Komorovsky, M. Kaupp The Journal of Physical Chemistry A 2011, 3, 5654–5659, 10.1021/jp202327z

881 Elucidating mechanisms in haem copper oxidases: The high-affinity QH binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and DFT F. MacMillan, S. Kacprzak, P. Hellwig, S. Grimaldi, H. Michel, M. Kaupp The Royal Society of Chemistry 2011, 3, 315–344, 10.1039/C005149G

878 A Neutral, Monomeric Germanium (I) Radical W. D. Woodul, E. Carter, R. Müller, A. F. Richards, A. Stasch, M. Kaupp, D. M. Murphy, M. Driess, C. Jones Journal of the American Chemical Society 2011, 3, 10074–10077, 10.1021/ja204344e

877 Computation of Hyperfine Tensors for Dinuclear MnIIIMnIV Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting J. Schraut, A. V. Arbuznikov, S. Schinzel, M. Kaupp ChemPhysChem 2011, 3, 3170–3179, 10.1002/cphc.201100443

876 Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium (VI) Hydride Complexex in the Correct Spectral Range P. Hrobárik, V. Hrobárikova, A. H. Greif, M. Kaupp Angewandte Communications 2012, 3, 10884–10888, 10.1002/anie.201204634

875 Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions. Toward the Right Answer for the Right Reason M. Renz, M. Kaupp The Journal of Physical Chemistry A 2012, 2, 10629–10637, 10.1021/jp308294r

874 A Heterobimetallic Approach To Stabilize the Elusive Disulfur Radical Trianion ("Subsulfide") S. Yao, P. Hrobárik, F. Meier, R. Rudolph, E. Bill, E. Irran, M. Kaupp, M. Driess Chemistry - A European Journal 2013, 3, 1246–1253, 10.1002/chem.201203642

812 Neutral Metal Atoms Acting as a Leaving Group in Gas-Phase SN2 Reactions: M(CH3)+ + NH3 -> CH3NH3+ + M (M = Zn, C, Hg) H. Schwarz, R. Kretschmer, M. Schlangen, M. Kaupp Organometallics 2012, 31, 3816–3824, 10.1021/om300116c

663 Structure of the Oxygen-Rich Cluster Cation Al2O7+ and its Reactivity toward Methane and Water H. Schwarz, Z. C. Wang, T. Weiske, R. Kretschmer, M. Schlangen, M. Kaupp Journal of the American Chemical Society 2011, 133, 16930–16937, 10.1021/ja206258x