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1 to 7 of 7 Results
Correlating Valence and 2p3d RIXS Spectroscopies: A Ligand-Field Study of Spin-Crossover Iron(II)
Jul 8, 2024
Van Stappen, Casey; Van Kuiken, Benjamin; Mörtel, Max; Ruotsalainen, Kari; Maganas, Dimitrios; Khusniyarov, Marat; DeBeer, Serena, 2024, "Correlating Valence and 2p3d RIXS Spectroscopies: A Ligand-Field Study of Spin-Crossover Iron(II)", https://doi.org/10.17617/3.G5Y6HF, Edmond, V1
The molecular spin-crossover phenomenon between high-spin (HS) and low-spin (LS) states is a promising route to next-generation information storage, sensing applications, and molecular spintronics. Spin-crossover complexes also provide a unique opportunity to study the ligand fie...
Valence-to-Core X-Ray Emission Spectroscopy of Transition Metal Tetrahalides: Mechanisms Governing Intensities
Jul 8, 2024
Römelt, Christina; Peredkov, Sergey; Neese, Frank; Roemelt, Michael; DeBeer, Serena, 2024, "Valence-to-Core X-Ray Emission Spectroscopy of Transition Metal Tetrahalides: Mechanisms Governing Intensities", https://doi.org/10.17617/3.JECRGR, Edmond, V1
This dataset proviedes raw data associated with the corresponding publication. The raw data include the data for reproduction of all figures, xes raw data and input as well as xyz files needed for reproducing the calculations.
Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster
Jun 5, 2024
Wilson, Daniel W. N.; Fataftah, Majed; Mathe, Zachary; Mercado, Brandon; DeBeer, Serena; Holland, Patrick, 2024, "Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster", https://doi.org/10.17617/3.A8DJMK, Edmond, V3
Experimental and computational data supporting the publication "Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster", published February 2024 in J. Am. Chem. Soc.: https://doi.org/10.1021/jacs.3c12157. Experimental data include Mössbauer,...
Measuring the Spin-Forbidden Transition in Iron(IV)-oxo Catalysts Relevant to Two-State Reactivity
May 21, 2024
Rice, Derek Benjamin; Wong, Deniz; Weyhermüller, Thomas; Neese, Frank; DeBeer, Serena, 2024, "Measuring the Spin-Forbidden Transition in Iron(IV)-oxo Catalysts Relevant to Two-State Reactivity", https://doi.org/10.17617/3.TMG46Z, Edmond, V1
2p3d resonant inelastic x-ray scattering, magnetic circular dichroism, and orca input files and structures for iron(IV)-oxos and iron(II) complexes
In Solution Identification of the Lysine-Cysteine Redox Switch with a NOS Bridge in Transaldolase by Sulfur K-edge X-ray Absorption Spectroscopy
Apr 12, 2024
Tamhankar, Ashish Vinayak; Wensien, Marie; Venturinelli Jannuzzi, Sergio Augusto; Chatterjee, Sayanti; Lassalle-Kaiser, Benedikt; Tittmann, Kai; DeBeer, Serena, 2024, "In Solution Identification of the Lysine-Cysteine Redox Switch with a NOS Bridge in Transaldolase by Sulfur K-edge X-ray Absorption Spectroscopy", https://doi.org/10.17617/3.BLQZ5X, Edmond, V1
Experimental and computational dataset for In Solution Identification of the Lysine-Cysteine Redox Switch with a NOS Bridge in Transaldolase by Sulfur K-edge X-ray Absorption Spectroscopy.
X-ray Absorption and Emission Spectroscopy of N2S2 Cu(II)/(III) Complexes
Apr 10, 2024
Cutsail III, George Edward; Geoghegan, Blaise; Bilyj, Jessica; Bernhardt, Paul; DeBeer, Serena, 2024, "X-ray Absorption and Emission Spectroscopy of N2S2 Cu(II)/(III) Complexes", https://doi.org/10.17617/3.UXUIMI, Edmond, V1
Data for manuscript entitled: "X-ray Absorption and Emission Spectroscopy of N2S2 Cu(II)/(III) Complexes"
PINK: a tender X-ray beamline for X-ray emission spectroscopy
Feb 26, 2024
Peredkov, Sergey, 2024, "PINK: a tender X-ray beamline for X-ray emission spectroscopy", https://doi.org/10.17617/3.4ZB7ZR, Edmond, V1
Data for the publication. Figures: 2-4, 6,7,10-14
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