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Author Organization: Max Planck Institute for Chemical Energy Conversion

1 to 10 of 15 Results

Data for Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters Oct 3, 2024 Fataftah, Majed; Wilson, Daniel W. N.; Mathe, Zachary; Gerard, Theodore; Mercado, Brandon; DeBeer, Serena; Holland, Patrick, 2024, "Data for Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", https://doi.org/10.17617/3.FV4QYX, Edmond, V1 Experimental and computational data supporting the publication "Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", published October 2024 in ACS Central Science: https://doi.org/10.1021/acscentsci.4c00985. Experimental data include Mössbauer, XAS, UVVIS, IR, EPR, NMR, CV,...
Experimentally assessing the electronic structure and spin state energetics in MnFe dimers using 1s3p resonant inelastic X-ray scattering Sep 16, 2024 G. Castillo, Rebeca; Van Kuiken, Benjamin; Weyhermüller, Thomas; DeBeer, Serena, 2024, "Experimentally assessing the electronic structure and spin state energetics in MnFe dimers using 1s3p resonant inelastic X-ray scattering", https://doi.org/10.17617/3.B8I2LJ, Edmond, V1 Data set per figure.
Probing the local environment in potassium salts and potassium-promoted catalysts by potassium valence-to-core X-ray emission spectroscopy Aug 20, 2024 Rana, Atanu; Peredkov, Sergey; Behrens, Malte; DeBeer, Serena, 2024, "Probing the local environment in potassium salts and potassium-promoted catalysts by potassium valence-to-core X-ray emission spectroscopy", https://doi.org/10.17617/3.TTWAOX, Edmond, V1 we perform a systematic calibration study on a series of potassium salts in order to establish the information content of Kβ and VtC XES. The sensitivity of the K VtC XES to ligand identity and potassium-ligand distance is established. Our experimental results are correlated to d...
Molecular Hybrid Materials for Selective CO2 Electroreduction to Multicarbon Products Aug 9, 2024 Gil Sepulcre, Marcos, 2024, "Molecular Hybrid Materials for Selective CO2 Electroreduction to Multicarbon Products", https://doi.org/10.17617/3.IIUVR9, Edmond, V1 X-ray absorption spectroscopy: RAW data
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"

Data for Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters

Oct 3, 2024

Fataftah, Majed; Wilson, Daniel W. N.; Mathe, Zachary; Gerard, Theodore; Mercado, Brandon; DeBeer, Serena; Holland, Patrick, 2024, "Data for Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", https://doi.org/10.17617/3.FV4QYX, Edmond, V1

Experimental and computational data supporting the publication "Inserting Three-Coordinate Nickel into [4Fe-4S] Clusters", published October 2024 in ACS Central Science: https://doi.org/10.1021/acscentsci.4c00985. Experimental data include Mössbauer, XAS, UVVIS, IR, EPR, NMR, CV,...

Experimentally assessing the electronic structure and spin state energetics in MnFe dimers using 1s3p resonant inelastic X-ray scattering

Sep 16, 2024

G. Castillo, Rebeca; Van Kuiken, Benjamin; Weyhermüller, Thomas; DeBeer, Serena, 2024, "Experimentally assessing the electronic structure and spin state energetics in MnFe dimers using 1s3p resonant inelastic X-ray scattering", https://doi.org/10.17617/3.B8I2LJ, Edmond, V1

Data set per figure.

Probing the local environment in potassium salts and potassium-promoted catalysts by potassium valence-to-core X-ray emission spectroscopy

Aug 20, 2024

Rana, Atanu; Peredkov, Sergey; Behrens, Malte; DeBeer, Serena, 2024, "Probing the local environment in potassium salts and potassium-promoted catalysts by potassium valence-to-core X-ray emission spectroscopy", https://doi.org/10.17617/3.TTWAOX, Edmond, V1

we perform a systematic calibration study on a series of potassium salts in order to establish the information content of Kβ and VtC XES. The sensitivity of the K VtC XES to ligand identity and potassium-ligand distance is established. Our experimental results are correlated to d...

Molecular Hybrid Materials for Selective CO2 Electroreduction to Multicarbon Products

Aug 9, 2024

Gil Sepulcre, Marcos, 2024, "Molecular Hybrid Materials for Selective CO2 Electroreduction to Multicarbon Products", https://doi.org/10.17617/3.IIUVR9, Edmond, V1

X-ray absorption spectroscopy: RAW data

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"

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