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TU Berlin

Inhalt des Dokuments

Publications of the Group Prof. Dr. Martin Kaupp


  • Towards Improved Local Hybrid Functionals by Calibration of Exchange-Energy Densities A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2014, 141, 204101/1-18. 10.1063/1.4901238
  • A non-empirical correlation factor model for the exchange-correlation energy J. Přecechtělová, H. Bahmann, M. Kaupp, M. Ernzerhof J. Chem. Phys. 2014, 141, 111102/1-4. 10.1063/1.4896057
  • 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, M. Kaupp, Matthias Driess Organometallics 2014, 33, 3154-3162. 10.1021/om500381t
  • 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 J. Am. Chem. Soc. 2014, 136, 6912-6915. 10.1021/ja503254f
  • On Ammonia Binding to the Oxygen-Evolving Complex of Photosystem II. A Quantum-Chemical Study J. Schraut, M. Kaupp Chem. Eur. J. 2014, 20, 7300-7308. 10.1002/chem.201304464
  • Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of NRVS, EXAFS, and DFT: 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 J. Am. Chem. Soc. 2014, 136, 15942-15954, 10.1021/ja505720m
  • Synthesis and vibrational spectroscopy of 57 Fe-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 Chem. Commun. 2014, 50, 13469-13472, 10.1039/C4CC04572F
  • Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C≡CC6H4R1-4)2(dppe)2]n+ and [trans-Ru(C≡CC6H4R1-4)(C≡CC6H4R2-4)(dppe)2]n+ (n = 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm, S. Marqués-González, M. Parthey, D. S. Yufit, J. A. K. Howard, M. Kaupp, P.J. Low, Organometallics 2014, 33 (18),  4947–4963, 10.1021/om500265s
  • Quantum-chemical insights into mixed-valence systems: within and beyond the Robin/Day scheme, M. Parthey, M. Kaupp, Chem. Soc. Rev. 2014, 10.1039/c3cs60481k
  • Mixed-Valence Ruthenium Complexes Rotating through a Conformational Robin–Day Continuum M. Parthey, J. B. G. Gluyas, M. A. Fox, P. J. Low, M. Kaupp Chem. Eur. J. 2014, 20, 6895-6908, 10.1002/chem.201304947
  • 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
  • A Combined Computational and Spectroelectrochemical Study of Platinum Bridged Bis-Triarylamine Systems Matthias Parthey, Kevin B. Vincent, Manuel Renz, Phil A. Schauer, Dmitry S. Yufit, Judith A.K. Howard, Martin Kaupp, Paul J. Low, Inorg. Chem. 2014, 53, 1544-1554, 10.1021/ic402538e
  • 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
  • Ligand spheres in asymmetric hetero Diels-Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling G. Gescheidt, V. Umamaheswari, P. Cias, A. Pöppl, M. Kaupp Dalton Trans., 2014, 43, 698-705, 10.1039/C3DT51602D.


  • Pressure dependent stability and structure of carbon dioxide—A density functional study including long-range corrections S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger J. Chem. Phys., 2013, 139, 174501, 10.1063/1.4826929
  • From Bis-silylene and Bis-germylene Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonagashira Cross Coupling Reaction D. Gallego, A. Brück, E. Irran, F. Meier, M. Kaupp, M. Driess, J. F. Hartwig J. Am. Chem. Soc., Web Publication Sept. 20, 2013, 10.1021/ja408137t.
  • The Family of FerroceneStabilized Silylium Ions: Synthesis, 29Si NMR Characterization, Lewis Acidity, Substituent Scrambling, and QuantumChemical Analyses K. Müther, P. Hrobárik, V. Hrobáriková, M. Kaupp, M. Oestreich Chem. Eur. J., 2013, 19, 16579-16594, 10.1002/chem.201302885
  • 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 Chem. Eur. J., 2013, 19, 16579-16594, 10.1002/chem.201303115.
  • Syntheses, Spectroelectrochemical Studies, Molecular and Electronic Structures of Ferrocenyl Enediynes K. B. Vincent, Q. Zeng, M. Parthey, D. S. Yufit, J. A.K. Howard, F. Hartl, M. Kaupp, P. J. Low Organomet. 2013, 32, 6022-6032, 10.1021/om400535y.
  • Redox-Dependent Structural Transformations of the [4Fe-3S] Proximal Cluster in O2-Tolerant Membrane-Bound [NiFe]-Hydrogenase: a DFT Study V. Pelmenschikov and M. Kaupp J. Am. Chem. Soc. 2013, 135, 11809-11823, 10.1021/ja402159u
  • Refining the Interpretation of NIR 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, and P.J. Low Chem. Eur. J. 2013, 19, 9780-9784, 10.1002/chem.201301747
  • 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, and S.P. Cramer J. Am. Chem. Soc. 2013, 135, 2530-2543, 10.1021/ja307027n
  • Understanding Structure Formation in Organolithium Compounds: An Experimental and Quantum-Chemical Approach K. Götz, V. H. Gessner, C. Unkelbach, M. Kaupp, C. Strohmann Z. Allg. Anorg. Chem. 2013, 639, 2077-2085, 10.1002/zaac.201200495.
  • Chemical bonding of main-group elements M. Kaupp in The Chemical Bond Revisited (Eds. G. Frenking, S. Shaik), Vol. 2, in press.
  • The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexes. S. Bock, S.G. Eaves, M. Parthey, M. Kaupp, B. Le Guennic, J.-F. Halet, D.S. Yufit, J.A.K. Howard, P.J. Low, Dalt. Trans. 2013, 42, 4240-4243, 10.1039/C3DT33052D
  • A Rare Uranyl(VI)–Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)–Hexaalkyl L. A. Seaman, P. Hrobárik, M. F. Schettini, S. Fortier, M. Kaupp, T. W. Hayton Angew. Chem. 2013, 125, 3341-3345; Angew. Chem. Int. Ed. Engl.  2013, 52, 3259-3263, 10.1002/anie.201209611
  • A Heterobimetallic Approach to Stabilize the Elusive Disulfide Radical Trianion S23- S. Yao, P. Hrobárik, F. Meier, R. Rudolph, E. Bill, E. Irran, M. Kaupp, M. Driess Chem. Eur. J. 2013, 19, 1246-1253, 10.1002/chem.201203642.
  • Ab initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals M. Kaupp in: EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Applications, 2. Auflage (Hrsg. A. Lund, M. Shiotani), Springer, Dordrecht, 2013, Ch. 7, pp. 323-361.


  • 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, and S.P. Cramer Chem. Eur. J.  2012, 18, 16349-16357, 10.1002/chem.201202072
  • Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions: Towards the Right Answer for the Right Reason. M. Renz, M. Kaupp J. Phys. Chem A 2012, 116, 10629-10637, 10.1021/jp308294r
  • Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS. M. Renz, M. Kess, M. Diedenhofen, A. Klamt, M. Kaupp J. Chem. Theory Comput. 2012, 8, 4189-4203, 10.1021/ct300545x
  • Gigantische Spin-Bahn-Effekte auf 1H- und 13C-NMR-Verschiebungen in diamagnetischen Actinoid-Komplexen. Richtlinien zur Suche nach Uran(VI)-Hydridkomplexen und s-gebundenen metallorganischen Verbindungen im richtigen Spektralbereich P. Hrobárik, V. Hrobáriková, A. H. Greif, M. Kaupp Angew. Chem. 2012, 124, 11042-11046, 10.1002/ange.201204634; Giant Spin-Orbit Effects on 1H and 13C NMR Chemical Shifts in Diamagnetic Actinide Complexes: Guiding the Search for Uranium(VI) Hydrides and s-Bonded Organometallics in the Right Spectral Range Angew. Chem. Int. Ed. Engl. 2012, 51, 10884-10888, 10.1002/anie.201204634.
  • Synthesis, Structure and Reactivity of Borole– functionalized Ferrocenes H. Braunschweig, C.-W. Chiu, D. Gamon, M. Kaupp, I. Krummenacher, T. Kupfer, R. Müller, K. Radacki Chem. Eur. J. 2012, 18, 11732-11746,  10.1002/chem.201201317.
  • Can zinc really exist in its oxidation state +III? T. Schlöder, M. Kaupp, S. Riedel J. Am. Chem. Soc. 2012, 134, 11977-11979, 10.1021/ja3052409.
  • Atomic Metals as Leaving Groups in Thermal Gas-Phase SN2 Reactions: M(CH3)+ + NH3 CH3NH3+ + M (M = Zn, Cd, Hg) R. Kretschmer, M. Schlangen, M. Kaupp, H. Schwarz Organometallics 2012, 31, 3816-3824, 10.1021/om300116c.
  • [TeX3]+ cations (X = Cl, Br, I) stabilized with the weakly coordinating [Al(ORF)4] anion (RF = C(CF3)3): FIR-, Raman-spectra,  and abnormal/intermediate halogen dependence of the 125Te-NMR shifts T. A. Engesser, P. Hrobárik, N. Trapp, P. Eiden, H. Scherer, M. Kaupp, I. Krossing ChemPlusChem 2012, 77, 643-651, 10.1002/cplu.201200025.
  • Periodizität und fortgeschrittene Aspekte der chemischen Bindung M. Kaupp in Huheey-Keiter-Keiter Anorganische Chemie – Prinzipien von Struktur und Reaktivität (Hrsg. R. Steudel), 4. Aufl., de Gruyter, Berlin, 2012, Ch. 18. pp. 1043-1097.
  • Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2012, 136, 014111/1-13, 10.1063/1.3672080


  • 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, 12, 3170-3179, 10.1002/cphc.201100443
  • Structure of the Oxygen-Rich Cluster Al2O7+ and its Reactivity towards Methane. Z.-C. Wang, T. Weiske, R. Kretschmer, M. Schlangen, M. Kaupp, H. Schwarz J. Am. Chem. Soc. 2011, 133, 16930-16937, 10.1021/ja206258x
  • Squaraine Dyes as Efficient Coupling Bridges Between Triarylamine Redox Centres. S. F. Völker, M.Renz, M. Kaupp, C. Lambert Chem. Eur. J. 2011, 17, 14147-14163, 10.1002/chem.201102227
  • Cluster or periodic, static or dynamic – the challenge of calculating the g tensor of the solid-state glycine radical E. Pauwels, J. Asher, M. Kaupp, M. Waroquier Phys. Chem. Chem. Phys. 2011, 13, 18638-18646, 10.1039/c1cp21452g
  • Computational and Spectroscopic Studies of Organic Mixed-Valence Compounds: Where is the Charge? M. Kaupp, M. Renz, M. Parthey, C. Lambert, M. Stolte, F. Würthner, Phys. Chem. Chem. Phys. 2011, 13, 16973-16986, 10.1039/c1cp21772k
  • Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data. K. Theilacker, A. V. Arbuznikov, H. Bahmann, M. Kaupp J. Phys. Chem. A 2011, 115, 8990-8996, 10.1021/jp202770c
  • Dynamics of the [4Fe-4S] Cluster in Pyrococcus furiosus D14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies, Force Field Simulations, and Density Functional Theory Calculations. D. Mitra, V. Pelmenschikov, Y. Guo, D. A. Case, H. Wang, W. Dong, M.-L. Tan, T. Ichiye, F. E. Jenney, M. W. W. Adams, Y. Yoda, J. Zhao, S. P. Cramer Biochemistry 2011, 50, 5220-5235, 10.1021/bi200046p
  • Fe-H/D stretching and bending modes in nuclear resonance vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment. V. Pelmenschikov, Y. Guo, H. Wang, S. P. Cramer, D. A. Case Faraday Discuss. 2011, 148, 409-420, 10.1039/C004367M
  • 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 J. Am. Chem. Soc. 2011, 133, 10074-10077, 10.1021/ja204344e
  • Impact of Molecular Flexibility on Binding Strength and Self-Sorting of Chiral π-Surfaces. M. M. Safont-Sempere, P. Osswald, M. Stolte, M. Grüne, M. Renz, M. Kaupp, K. Radacki, H. Braunschweig, F. Würthner J. Am. Chem. Soc. 2011, 133, 9580-9591, 10.1021/ja202696d
  • 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. Hrobáriková, F. Meier, M. Repiský, S. Komorovský, M. Kaupp J. Phys. Chem. A 2011, 115, 5654-5659, 10.1021/jp202327z
  • 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. Hrobáriková, M. Kaupp Theor. Chem. Acc. 2011, 129, 715-725, 10.1007/s00214-011-0951-7
  • Tertiary Phosphanes, Arsanes and Stibanes as Bridging Ligands of Dinuclear Group 9 Complexes. A Density Functional Study. S. Schinzel, R. Müller, S. Riedel, H. Werner, M. Kaupp Chem. Eur. J. 2011, 17, 7228-7235, 10.1002/chem.201003438
  • Advances in local hybrid exchange-correlation functionals: From thermochemistry to magnetic-resonance parameters and hyperpolarizabilities. A. V. Arbuznikov, M. Kaupp Int. J. Quantum Chem. 2011, 111, 2625-2638, 10.1002/qua.22721

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  • 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, H. Michel, M. Kaupp J. Chem. Soc., Faraday Trans. 2010, 148, 315-344, 10.1039/c005149g
  • The η3-Furfuryl Ligand: Plausible Catalytic Intermediates and Heterocyclic η3-Benzyl Analogues with Superior Binding Ability R. D. Dewhurst, R. Müller, M. Kaupp, K. Radacki, K. Götz Organometallics 2010, 29, 4431-4433, 10.1021/om100786h
  • Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and DFT Calculations J. Přecechtělová, P. Novák, M. L. Munzarová, M. Kaupp, V. Sklenář J. Am. Chem. Soc. 2010, 132, 17139-17148, 10.1021/ja104564g
  • Density Functional Calculations of  55Mn, 14N and 13C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S2 State of the Oxygen-Evolving Complex of Photosystem II S. Schinzel, J. Schraut, A. V. Arbuznikov, P. E. M. Siegbahn, M. Kaupp Chem. Eur. J., 2010, 16, 10424-10438, 10.1002/chem.201000584
  • Activation of Ammonia by a Si=O Double Bond and Formation of a Unique Pair of Sila-Hemiaminal and Silanoic Amide Tautomers Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess J. Am. Chem. Soc. 2010, 132, 6912-6913, 10.1021/ja1031024
  • Neutral Penta- and Hexacoordinate Silicon(IV) Complexes Containing Two Bidentate Ligands Derived from the α-Amino Acids (S)-Alanine, (S)-Phenylalanine, and (S)-tert-Leucine S. Cota, M. Beyer, R. Bertermann, C. Burschka, K. Götz, M. Kaupp, R. Tacke Chem. Eur. J. 2010, 16, 6582-6589, 10.1002/chem.201000294
  • Hyperfine coupling constants of the nitrogen and phosphorus atoms: a challenge for exact-exchange density functional and post-Hartree-Fock methods M. Kaupp, A. V. Arbuznikov, A. Heßelmann, A. Görling J. Chem. Phys. 2010, 132, 184107/1-10, 10.1063/1.3417985
  • Modeling Environmental Effects on Charge Density Distributions in Polar Organometallics. Validation of Embedded Cluster Models for the Methyl Lithium Crystal K. Götz, F. Meier, C. Gatti, A. Burow, M. Sierka, J. Sauer, M. Kaupp J. Comput. Chem. 2010, 31, 2568-2576, 10.1002/jcc.21548
  • From silicon(II)-based dioxygen activation to adducts of elusive dioxasilirane and sila-urea stable at room temperature Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess Nature Chem. 2010, 2, 577-580, 10.1038/nchem.666
  • Electronic Structure and Reactivity of a [1],[1]Disilamolybdenocenophane T. Arnold, H. Braunschweig, M. Gross, M. Kaupp, R. Müller, K. Radacki Chem. Eur. J. 2010, 16, 3014-3020, 10.1002/chem.200902883
  • On occupied-orbital dependent exchange-correlation functionals. From local hybrids to Becke's B05 model M. Kaupp, A. V. Arbuznikov, H. Bahmann Z. Phys. Chem. 2010, 224, 545-567 (Review), 10.1524/zpch.2010.6123

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