direkt zum Inhalt springen

direkt zum Hauptnavigationsmenü

Sie sind hier

TU Berlin

Inhalt des Dokuments

Es gibt keine deutsche Übersetzung dieser Webseite.

Publications of the Group Prof. Dr. Martin Kaupp


  • Systematic evaluation of modern density functional methods for the computation of NMR shifts of 3d transition-metal nuclei C. J. Schattenberg, M. Lehmann, M. Bühl, M. Kaupp J. Chem. Theory Comput. 2022, 18, 273-292. DOI: 10.1021/acs.jctc.1c00964.

  • Competition for Hydride between Silicon and Boron: Synthesis and Characterization of a Hydroborane-Stabilized Silylium Ion H. Gao; R. Müller; E. Irran; H. F. T. Klare; M. Kaupp; M. Oestreich Chem. Eur. J., DOI: 10.1002/chem.202104464
  • Synthesis, reactivity and bonding of Au(I) fluorido phosphine complexes Simon Rachor, R. Müller, P. Wittwer, T. Braun, M. Kaupp Inorg. Chem. 2022, 61, 357-367. DOI: 10.1021/acs.inorgchem.1c02959.
  • Spin-State Control of Cobalt(II) and Iron(II) Complexes with Click-Derived Tripodal Ligands Through Non-Covalent and Fluorine-Specific Interactions M. Nößler, D. Hunger, F. Reichert, M. Winkler, M. Reimann, J. Klein, S. Suhr, L. Suntrup, J. Beerhues, M. Kaupp, J. van Slageren, B. Sarkar Dalton Trans. 2021, 50, 18097-18106. DOI: 10.1039/d1dt03535e.
  • An extended benchmark set of main-group nuclear shielding constants and its use to evaluate DFT methods C. J. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 7602-7621. DOI: 10.1021/acs.jctc.1c00919.
  • Local hybrid functionals augmented by a strong-correlation model A. Wodýnski, A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2021, 155, 144101. DOI: 10.1063/5.0058917.
  • Assessment of Hybrid Functionals for Singlet and Triplet Excitations: Why do some Local Hybrid Functionals Perform so well for Triplet Excitation Energies? R. Grotjahn, M. Kaupp J. Chem. Phys. 2021, 155, 124108. DOI: 10.1063/5.0063751.
  • Novel Synthetic Pathway for the Production of Phosgene P. Voßnacker, A.Wüst, T. Keilhack, C. Müller, S. Steinhauer, H. Beckers, S. Yogendra, Y. Schiesser, K. Weichert, R. Weber, G. Langstein, M. Reimann, R. Müller, M. Kaupp, S. Riedel Science Adv. 2021, 7, eabj5186. DOI: 10.1126/sciadv.abj5186.
  • Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay Between Cyclometallation, Fluoride Migration, and Hydrogen Bonding S. Sander, R. Müller, M. Ahrens, M. Kaupp, T. Braun Chem. Eur. J. 2021, 27, 14287-14298. DOI: 10.1002/chem.202102451.
  • A Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes R. Grotjahn, M. Kaupp J. Phys. Chem. A, 2021, 125, 7099–7110. DOI: 10.1021/acs.jpca.1c05101.
  • Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study on Molecular Platinum Fluorides PtFn (n = 1-6) Reveals Magnetic Bistability of PtF4. G. Senges, L. Li, A. Wodyński, H. Beckers, R. Müller, M. Kaupp, S. Riedel Chem. Eur. J. 2021, 27, 13642-13650. DOI: 10.1002/chem.202102055.
  • Implementation and validation of local-hybrid functionals with calibrated exchange-energy densities for nuclear shielding constants C. J. Jonas Schattenberg, M. Kaupp J. Phys. Chem. A 2021, 125, 2697-2707. DOI: 10.1021/acs.jpca.1c01135.
  • Effect of the current dependence of tau-dependent exchange-correlation functionals on nuclear shielding calculations C. Schattenberg, M. Kaupp J. Chem. Theory Comput. 2021, 17, 1469-1479. DOI: 10.1021/acs.jctc.0c01223.
  • The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds P. Liebing, C. Ross Pitts, M. Reimann, N. Trapp, D. Rombach, D. Bornemann, M. Kaupp, A. Togni Chem. Eur. J. 2021, 27, 6086-6093. DOI: 10.1002/chem.202100163.
  • Tetryl–Tetrylene Addition to Phenylacetylene J.-J. Maudrich, F. Diab, S. Weiß, M. Zweigart, K. Eichele, H. Schubert, R. Müller, M. Kaupp, L. Wesemann Chem. Eur. J. 2021, 27, 4691-4699. DOI: 10.1002/chem.202005119.
  • NRVS and DFT of MitoNEET: Understanding the Special Vibrational Structure of a [2Fe-2S] Cluster with (Cys)3(His)1 Ligation L. B. Gee, V. Pelmenschikov, C. Mons, N. Mishra, H. Wang, Y. Yoda, K. Tamasaku, M.-P. Golinelli-Cohen, S. P. Cramer Biochemistry 202160, 2419–2424. 10.1021/acs.biochem.1c00252
  • Vibrational Perturbation of the [FeFe] Hydrogenase H-Cluster Revealed by ¹³C²H-ADT Labeling V. Pelmenschikov, J. A. Birrell, L. B. Gee, C. P. Richers, E. J. Reijerse, H. Wang, S. Arragain, N. Mishra, Y. Yoda, H. Matsuura, L. Li, K. Tamasaku, T. B. Rauchfuss, W. Lubitz, S. P. Cramer, J. Am. Chem. Soc. 2021143, 8237–8243. 10.1021/jacs.1c02323
  • Exploring Structure and Function of Redox Intermediates in [NiFe]-Hydrogenases by an Advanced Experimental Approach for Solvated, Lyophilized and Crystallized Metalloenzymes C. Lorent, V. Pelmenschikov, S. Frielingsdorf, J. Schoknecht, G. Caserta, Y. Yoda, H. Wang, K. Tamasaku, O.Lenz, S. P. Cramer, M. Horch, L. Lauterbach, I. Zebger, Angew. Chem. Int. Ed. 202160, 15854–15862. 10.1002/anie.202100451
  • High-Frequency Fe–H and Fe–H2 Modes in a trans-Fe(η2-H2)(H) Complex: A Speed Record for Nuclear Resonance Vibrational Spectroscopy M.-H. Chiang, V. Pelmenschikov, L. B. Gee, Y.-C. Liu, C.-C. Hsieh, H. Wang, Y. Yoda, H. Matsuura, L. Li, S. P. Cramer, Inorg. Chem. 2021, 60, 555–559. 10.1021/acs.inorgchem.0c03006
  • Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations G. Caserta, V. Pelmenschikov, C. Lorent, A. F. Tadjoung Waffo, S. Katz, L. Lauterbach, J. Schoknecht, H. Wang, Y. Yoda, K. Tamasaku, M. Kaupp, P. Hildebrandt, O. Lenz, S. P. Cramer, I. Zebger, Chem. Sci. 2021,12, 2189–2197. 10.1039/D0SC05022A


  • Iron versus Ruthenium: Evidence for the distinct differences in the electronic structures of hexa-1,3,5-triyn-1,6-diyl-bridged complexes
    [Cp*(dppe)M}{μ-(C≡C)3}{M(dppe)Cp*}]+ (M = Fe, Ru) S. Gückel, P. Safari, M. H. Ghazvini, J. B.G. Gluyas, M. Kaupp, P. J. Low, Organometallics 2020, 40, 346-357. 10.1021/acs.organomet.0c00681
  • In Vitro Assembly as a Tool to Investigate Catalytic Intermediates of [NiFe]-Hydrogenase G. Caserta, C. Lorent, V. Pelmenschikov, J. Schoknecht, Y. Yoda, P. Hildebrandt, S. P. Cramer, I. Zebger, O. Lenz, ACS Catal. 2020, 10, 3890–13894. 10.1021/acscatal.0c04079
  • Covalent vs Charge-Shift Nature of the Metal−Metal Bond in Transition Metal Complexes: A Unified Understanding, Jyothish Joy, David Danovich, Martin Kaupp, Sason Shaik, J.Am.Chem.Soc. 2020, 142, 12277-12287. 10.1021/jacs.0c03957
  • Nuclear spin-spin couplings: evaluation of exact exchange and extension to local hybrid functionals F. Mack, C. Schattenberg, M. Kaupp, F. Weigend J. Phys. Chem. A, 10.1021/acs.jpca.0c06897.
  • Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static/Dynamic Polarizabilities R. Grotjahn, G. Lauter, M. Haasler, Martin Kaupp J. Phys. Chem. A 2020, 124, 8346-8358. 10.1021/acs.jpca.0c06939.
  • Pico-meter resolution structure of the coordination sphere in the metal-binding site in a metalloprotein by NMR A. Bertarello, L. Benda, K. J. Sanders, A. J. Pell, M. J. Knight, V. Pelmenschikov, L. Gonnelli, I. C. Felli, M. Kaupp, L. Emsley, R. Pierattelli, G. Pintacuda J. Am. Chem. Soc. 2020, 142, 16757-16765. 10.1021/jacs.0c07339.
  • Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory S. Ghassemi Tabrizi, A. V. Arbuznikov, C. Jimenez-Hoyos, M. Kaupp J. Chem. Theory Comput. 2020, 16, 6222–6235. 10.1021/acs.jctc.0c00617.
  • Evaluation of an efficient 3D-RISM-DFT implementation as a tool for computational spectroscopy in solution M. Reimann, M. Kaupp J. Phys. Chem. A 2020, 124, 7439-7452. 10.1021/acs.jpca.0c06322.
  • A local hybrid functional with wide applicability and good balance between (de‑)localization and left-right correlation M. Haasler, T. M. Maier, R. Grotjahn, S. Gückel, A. V. Arbuznikov, M. Kaupp J. Chem. Theory Comput. 2020, 16, 5645-5657. 10.1021/acs.jctc.0c00498.
  • Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra R. Grotjahn, Martin Kaupp J. Chem. Theory Comput. 2020, 16, 5821-5834. 10.1021/acs.jctc.0c00520.
  • Describing the Electronic Properties of Radical-Ligand Coordination Compounds by Four Principal Parameters N. M. Mews, M. Reimann, G. Hörner, H. Schubert, M. Kaupp, A. Berkefeld Dalton Trans 2020, 49, 9735-9742. 10.1039/d0dt02237c.
  • Verbesserter Zugang zu organisch löslichen Di- und Tetrafluoridochlorat(I/III)-Salzen P. Pröhm, J. R. Schmid, K. Sonnenberg, P. Voßnacker, S. Steinhauer, C. J. Schattenberg, R. Müller, M. Kaupp, S. Riedel Angew. Chem. 2020, 132, 16136-16140. 10.1002/ange.202006268.
    Direct access to organo-soluble di- and tetrafluorochlorate(I)/(III) salts
    P. Pröhm, J. R. Schmid, K. Sonnenberg, P. Voßnacker, S. Steinhauer, C. J. Schattenberg, R. Müller, M. Kaupp, S. Riedel Angew.
    Chem. Int. Ed. Engl. 2020, 59, 16002-16006. 10.1002/anie.202006268.
  • Understanding Relativistic Neighbor-Atom NMR Chemical Shifts Across the Periodic Table J. Vícha, J. Novotný, S. Komorovsky, M. Straka, M. Kaupp, R. Marek Chem. Rev. 2020, 120, 7065-7103.  10.1021/acs.chemrev.9b00785.
  • Ein neutrales 1,4-Diborabenzol als π-Ligand in Actinoidkomplexen V. Paprocki, P. Hrobárik, K. L. M. Harriman, M. S. Luff, T. Kupfer, M. Kaupp, M. Murugesu, H. Braunschweig Angew. Chem. 2020, 132, 13209-13216. 10.1002/ange.202004501.
    Stable actinide π complexes of neutral 1,4-diborabenzene Stable actinide π complexes of neutral 1,4-diborabenzene
    V. Paprocki, P. Hrobárik, K. L. M. Harriman, M. S. Luff, T. Kupfer, M. Kaupp, M. Murugesu, H. Braunschweig Angew. Chem. Int Ed. Engl. 2020, 59, 13109-13115. 10.1002/anie.202004501.
  • Vibrational characterization of a diiron bridging hydride complex – a model for hydrogen catalysis L. B. Gee, V. Pelmenschikov, H. Wang, N. Mishra, Y.-C. Liu, Y. Yoda, K. Tamasaku, M.-H. Chiang, S. P. Cramer Chem. Sci. 2020, 11, 5487-5493. 10.1039/D0SC01290D.
  • TURBOMOLE S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodynski, J. M. Yu J. Chem. Phys. 2020, 152, 184107. 10.1063/5.0004635.
  • ReSpect: Relativistic Spectroscopy DFT program package M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, V. Malkin J. Chem. Phys. 2020, 152, 184101. 10.1063/5.0005094.
  • C-P vs C-H Bond Cleavage of Triphenylphosphine at Platinum(0): Mechanism of Formation, Reactivity, Redox Chemistry, and NMR Chemical Shift Calculations of a μ-Phosphanido Diplatinum(II) Platform A. Berkefeld, M. Reimann, G. Hörner, M. Kaupp, H. Schubert Organomet. 2020, 39, 443-452. 10.1021/acs.organomet.9b00807.
  • An efficient coupled-perturbed Kohn-Sham implementation of NMR chemical shift computations with local hybrid functionals and gauge-including atomic orbitals C. J. Schattenberg, K. Reiter, F. Weigend, M. Kaupp J. Chem. Theory Comput. 2020, 16, 931-943. 10.1021/acs.jctc.9b00944.
  • Non-collinear relativistic two-component X2C calculations of hyperfine couplings using local hybrid functionals. Importance of the high-density coordinate scaling limit. A. Wodyński, M. Kaupp J. Chem. Theory Comput. 2020, 16, 326-337. 10.1021/acs.jctc.9b00911.
  • Electronic States of 2,3-Diamino-1,4-naphthoquinone and its N-Alkylated Derivatives J. Wen, P. I. Dron, J. Chalupský, M. Turowski, Z. Havlas, J. Michl, R. Grotjahn, M. Kaupp J. Phys. Chem. C. 2020, 124, 60-69. 10.1021/acs.jpcc.9b08955.
  • Spectroscopic and Computational Evidence that [FeFe] Hydrogenases Operate Exclusively with CO-Bridged Intermediates  J. A. Birrell, V. Pelmenschikov, N. Mishra, H. Wang, Y. Yoda, K. Tamasaku, T. B. Rauchfuss, S. P. Cramer, W. Lubitz, S. DeBeer J. Am. Chem. Soc. 2020, 142, 222–232 10.1021/jacs.9b09745.

Zusatzinformationen / Extras


Schnellnavigation zur Seite über Nummerneingabe