UniSysCat Publications

  • A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals, R. Grotjahn, M. Kaupp, Israel Journal of Chemistry 2022, 10.1002/ijch.202200021
  • Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities, R. Grotjahn, G. J. Lauter, M. Haasler, M. Kaupp, The Journal of Physical Chemistry A 2020, 124, 8346–8358, 10.1021/acs.jpca.0c06939
  • 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, The Journal of Physical Chemistry A 2021, 125, 7099–7110, 10.1021/acs.jpca.1c05101
  • 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, The Journal of Chemical Physics 2021, 155, 124108–0, 10.1063/5.0063751
  • 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, Chemistry – A European Journal 2022, 10.1002/chem.202104464
  • 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, Chemical Science 2021, 12, 2189–2197, 10.1039/D0SC05022A
  • 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, Angewandte Chemie 2020, 132, 13209–13216, 10.1002/ange.202004501
  • Picometer 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, Journal of the American Chemical Society 2020, 142, 16757–16765, 10.1021/jacs.0c07339
  • 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, Journal of Chemical Theory and Computation 2020, 16, 5645–5657, 10.1021/acs.jctc.0c00498
  • Stable Actinide π Complexes of a Neutral 1,4‐Diborabenzene, V. Paprocki, P. Hrobárik, K. L. M. Harriman, M. S. Luff, T. Kupfer, M. Kaupp, M. Murugesu, H. Braunschweig, Angewandte Chemie International Edition 2020, 59, 13109–13115, 10.1002/anie.202004501
  • Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table, J. Vı́cha, J. Novotný, S. Komorovsky, M. Straka, M. Kaupp, R. Marek, Chemical Reviews 2020, 120, 7065–7103, 10.1021/acs.chemrev.9b00785
  • Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra, R. Grotjahn, M. Kaupp, Journal of Chemical Theory and Computation 2020, 16, 5821–5834, 10.1021/acs.jctc.0c00520
  • Covalent vs Charge-Shift Nature of the Metal–Metal Bond in Transition Metal Complexes: A Unified Understanding, J. Joy, D. Danovich, M. Kaupp, S. Shaik, Journal of the American Chemical Society 2020, 142, 12277–12287, 10.1021/jacs.0c03957
  • 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, Organometallics 2020, 39, 443–452, 10.1021/acs.organomet.9b00807
  • A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes, S. Gückel, J. B. G. Gluyas, S. G. Eaves, P. Safari, D. S. Yufit, A. N. Sobolev, M. Kaupp, P. J. Low, Chemistry – A European Journal 2019, 10.1002/chem.201901200
  • Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand, E. J. Reijerse, V. Pelmenschikov, J. A. Birrell, C. P. Richers, M. Kaupp, T. B. Rauchfuss, S. P. Cramer, W. Lubitz, The Journal of Physical Chemistry Letters 2019, 10, 6794–6799, 10.1021/acs.jpclett.9b02354
  • Insights from Te and Fe 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, 7535–7541, 10.1039/c9sc02025j