Publikationen von Thomas Weyhermüller

Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M.: Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 58 (8), S. 5111 - 5125 (2019)

Römelt, C.; Ye, S.; Bill, E.; Weyhermüller, T.; van Gastel, M.; Neese, F.: Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry 57 (4), S. 2141 - 2148 (2018)

Sabenya, G.; Lázaro, L.; Gamba, I.; Martin-Diaconescu, V.; Andris, E.; Weyhermüller, T.; Neese, F.; Roithova, J.; Bill, E.; Lloret-Fillol, J. et al.; Costas, M.: Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform. Journal of the American Chemical Society 139 (27), S. 9168 - 9177 (2017)

Römelt, C.; Song, J.; Tarrago, M.; Rees, J. A.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S.: Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO₂ Reduction. Inorganic Chemistry 56 (8), S. 4745 - 4750 (2017)

Suturina, E. A.; Nehrkorn, J.; Zadrozny, J. M.; Liu, J.; Atanasov, M.; Weyhermüller, T.; Maganas, D.; Hill, S.; Schnegg, A.; Bill, E. et al.; Long, J. R.; Neese, F.: Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)₄]^2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations. Inorganic Chemistry 56 (5), S. 3102 - 3118 (2017)

England, J.; Bill, E.; Weyhermüller, T.; Neese, F.; Atanasov, M.; Wieghardt, K.: Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study. Inorganic Chemistry 54 (24), S. 12002 - 12018 (2015)

Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; Griese, J. J.; Weyhermüller, T.; Shafaat, H. S.; Högbom, M.; Neese, F.; Pantazis, D. A. et al.; Cox, N.: Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency ¹⁷O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B 119 (43), S. 13904 - 13921 (2015)

Kochem, A.; Weyhermüller, T.; Neese, F.; van Gastel, M.: EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere. Organometallics 34 (5), S. 995 - 1000 (2015)

Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; Sippel, D.; Schlesier, J.; Weyhermüller, T.; Einsle, O.; Neese, F.; DeBeer, S.: Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 641 (1), S. 65 - 71 (2015)

Bjornsson, R.; Lima, F. A.; Spatzal, T.; Weyhermüller, T.; Glatzel, P.; Bill, E.; Einsle, O.; Neese, F.; DeBeer, S.: Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor. Chemical Science 5 (8), S. 3096 - 3103 (2014)

Maganas, D.; Roemelt, M.; Weyhermüller, T.; Blume, R.; Hävecker, M.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F.: L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics 16 (1), S. 264 - 276 (2014)

Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; Chandrasekaran, P.; Glatzel, P.; Neese, F.; DeBeer, S.: High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics 15 (48), S. 20911 - 20920 (2013)

Kochem, A.; Thomas, F.; Jarjayes, O.; Gellon, G.; Philouze, C.; Weyhermüller, T.; Neese, F.; van Gastel, M.: Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 52 (24), S. 14428 - 14438 (2013)

Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W.: A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 134 (51), S. 20745 - 20755 (2012)

Piligkos, S.; Slep, L. D.; Weyhermüller, T.; Chaudhuri, P.; Bill, E.; Neese, F.: Magnetic circular dichroism spectroscopy of weakly exchange coupled transition metal dimers: A model study. Coordination Chemistry Reviews 253 (19-20), S. 2352 - 2362 (2009)

Muresan, N.; Chlopek, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Bis(α-diimine)nickel Complexes:  Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)₂]^z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 46 (13), S. 5327 - 5337 (2007)

Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W. E.; LeSuer, R. J.; Rieger, P. H.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands:  [Au(²L)₂]^1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry 46 (4), S. 1100 - 1111 (2007)

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; Wieghardt, K.: Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand:  A Combined Experimental and Computational Study. Inorganic Chemistry 45 (19), S. 7877 - 7890 (2006)

Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K.: Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 45 (16), S. 6298 - 6307 (2006)

Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer George, S.; Neese, F.; Wieghardt, K.: Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry 45 (9), S. 3499 - 3509 (2006)