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TU Berlin

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Publications of the Group Prof. Dr. Martin Kaupp

2021

  • 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

2020

  • 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.

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