Publications of Thomas Weyhermüller
All genres
Journal Article (33)
2019
Journal Article
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 2019, 58, 5111–5125.
2018
Journal Article
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 2018, 57, 2141–2148.
2017
Journal Article
Weyhermüller, T.; Neese, F.; ; Bill, E.; ; Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform. Journal of the American Chemical Society 2017, 139, 9168–9177.
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Journal Article
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 2017, 56, 4745–4750.
Journal Article
Suturina, E. A.; ; ; ; Atanasov, M.; Weyhermüller, T.; Maganas, D.; ; ; Bill, E.; ; 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 2017, 56, 3102–3118.
2015
Journal Article
England, J.; Bill, E.; Weyhermüller, T.; Neese, F.; Atanasov, M.; 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 2015, 54, 12002–12018.
Journal Article
Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; ; Weyhermüller, T.; Shafaat, H. S.; ; Neese, F.; Pantazis, D. A.; 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 2015, 119, 13904–13921.
Journal Article
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 2015, 34, 995–1000.
Journal Article
Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; ; ; Weyhermüller, T.; ; Neese, F.; DeBeer, S. Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 2015, 641, 65–71.
2014
Journal Article
Bjornsson, R.; Lima, F. A.; ; Weyhermüller, T.; ; Bill, E.; ; Neese, F.; DeBeer, S. Identification of a Spin-Coupled Mo(III) in the Nitrogenase Iron–Molybdenum Cofactor. Chemical Science 2014, 5, 3096–3103.
Journal Article
Maganas, D.; Roemelt, M.; Weyhermüller, T.; ; ; ; 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 2014, 16, 264–276.
2013
Journal Article
Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; ; ; Neese, F.; DeBeer, S. High-Resolution Molybdenum K-Edge X-Ray Absorption Spectroscopy Analyzed with Time-Dependent Density Functional Theory. Physical Chemistry Chemical Physics 2013, 15, 20911–20920.
Journal Article
Kochem, A.; ; ; ; ; Weyhermüller, T.; Neese, F.; van Gastel, M. Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 2013, 52, 14428–14438.
2012
Journal Article
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 2012, 134, 20745–20755.
2009
Journal Article
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 2009, 253, 2352–2362.
2007
Journal Article
Muresan, N.; ; 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 2007, 46, 5327–5337.
Journal Article
Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; ; ; ; 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 2007, 46, 1100–1111.
2006
Journal Article
Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; ; ; ; 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 2006, 45, 7877–7890.
Journal Article
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 2006, 45, 6298–6307.
Journal Article
Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; ; 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 2006, 45, 3499–3509.