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Study Type: simulation/modelling Subject: Chemistry

1 to 10 of 28 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,...
Rising atmospheric levels of fine particulate matter reduce the degree of linear polarisation of light Sep 15, 2024 Pozzer, Andrea; Cho, Yoori, 2024, "Rising atmospheric levels of fine particulate matter reduce the degree of linear polarisation of light", https://doi.org/10.17617/3.K7ZDG5, Edmond, V1 Many insects utilise optical information in linearly polarised light for navigation, with the degree of linear polarisation (DoLP) determining whether the ‘visibility’ of such optical information is available to them. However, changes in degree of linear polarisation in response...
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...
Library of optimal control pulse sequences for biomolecular NMR spectroscopy Aug 2, 2024 Joseph, David; Griesinger, Christian, 2024, "Library of optimal control pulse sequences for biomolecular NMR spectroscopy", https://doi.org/10.17617/3.CBOUXH, Edmond, V1 This data set is part of the publication Library of optimal control pulse sequences for biomolecular NMR spectroscopy (manuscript in preparation). by D. Joseph and C. Griesinger. All reported pulse sequence codes and the necessary parameter files and additional OC pulse shapes ar...
The Nonlinear Frequency Response Method for the Diagnosis of the PEM Water Electrolyzer Performance Jul 16, 2024 Milicic, Tamara; Muthunayakage, Kasun; Hoang, Thanh Vu; Ritschel, Tobias Kasper Skovborg; Živković, Luka A.; Vidakovic-Koch, Tanja, 2024, "The Nonlinear Frequency Response Method for the Diagnosis of the PEM Water Electrolyzer Performance", https://doi.org/10.17617/3.I0ECY9, Edmond, V1 A better grasp of the underlying phenomena occurring in electrochemical technologies is crucial for their further development and, consequently, a much-needed step forward to a greener economy. Diagnostic methods that can reliably determine the state of health and causes of the p...
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,...
Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation' Mar 22, 2024 Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3 The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va...
Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics Dec 1, 2023 Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1 Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)
Fossil fuel-attributable air pollution deaths Nov 23, 2023 Pozzer, Andrea, 2023, "Fossil fuel-attributable air pollution deaths", https://doi.org/10.17617/3.T7XAXH, Edmond, V2 OBJECTIVES To estimate all-cause and cause-specific deaths attributable to fossil fuel-related air pollution and to assess potential health benefits from policies that replace fossil fuels with clean, renewable energy sources. METHODS An updated atmospheric composition model, a n...
Measurement data of ozone pollution in Beijing Oct 13, 2023 Wang, Wenjie, 2022, "Measurement data of ozone pollution in Beijing", https://doi.org/10.17617/3.LEFS4A, Edmond, V5 Reference data for paper "Precise ozone mitigation strategy from the perspective of atmospheric oxidation capacity". When using the data, please refer to the paper mentioned above. If further data needed, please contact the corresponding authors.

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,...

Rising atmospheric levels of fine particulate matter reduce the degree of linear polarisation of light

Sep 15, 2024

Pozzer, Andrea; Cho, Yoori, 2024, "Rising atmospheric levels of fine particulate matter reduce the degree of linear polarisation of light", https://doi.org/10.17617/3.K7ZDG5, Edmond, V1

Many insects utilise optical information in linearly polarised light for navigation, with the degree of linear polarisation (DoLP) determining whether the ‘visibility’ of such optical information is available to them. However, changes in degree of linear polarisation in response...

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...

Library of optimal control pulse sequences for biomolecular NMR spectroscopy

Aug 2, 2024

Joseph, David; Griesinger, Christian, 2024, "Library of optimal control pulse sequences for biomolecular NMR spectroscopy", https://doi.org/10.17617/3.CBOUXH, Edmond, V1

This data set is part of the publication Library of optimal control pulse sequences for biomolecular NMR spectroscopy (manuscript in preparation). by D. Joseph and C. Griesinger. All reported pulse sequence codes and the necessary parameter files and additional OC pulse shapes ar...

The Nonlinear Frequency Response Method for the Diagnosis of the PEM Water Electrolyzer Performance

Jul 16, 2024

Milicic, Tamara; Muthunayakage, Kasun; Hoang, Thanh Vu; Ritschel, Tobias Kasper Skovborg; Živković, Luka A.; Vidakovic-Koch, Tanja, 2024, "The Nonlinear Frequency Response Method for the Diagnosis of the PEM Water Electrolyzer Performance", https://doi.org/10.17617/3.I0ECY9, Edmond, V1

A better grasp of the underlying phenomena occurring in electrochemical technologies is crucial for their further development and, consequently, a much-needed step forward to a greener economy. Diagnostic methods that can reliably determine the state of health and causes of the p...

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,...

Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'

Mar 22, 2024

Krueger, Matteo; Berkemeier, Thomas, 2023, "Code and data for the manuscript 'A numerical compass for experiment design in chemical kinetics and molecular property estimation'", https://doi.org/10.17617/3.D5PCQK, Edmond, V3

The numerical compass (NC) method integrates kinetic models, global optimization, ensemble methods, and machine learning to identify experimental conditions with the greatest potential to constrain kinetic parameters. The approach is based on the quantification of model output va...

Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics

Dec 1, 2023

Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1

Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)

Fossil fuel-attributable air pollution deaths

Nov 23, 2023

Pozzer, Andrea, 2023, "Fossil fuel-attributable air pollution deaths", https://doi.org/10.17617/3.T7XAXH, Edmond, V2

OBJECTIVES To estimate all-cause and cause-specific deaths attributable to fossil fuel-related air pollution and to assess potential health benefits from policies that replace fossil fuels with clean, renewable energy sources. METHODS An updated atmospheric composition model, a n...

Measurement data of ozone pollution in Beijing

Oct 13, 2023

Wang, Wenjie, 2022, "Measurement data of ozone pollution in Beijing", https://doi.org/10.17617/3.LEFS4A, Edmond, V5

Reference data for paper "Precise ozone mitigation strategy from the perspective of atmospheric oxidation capacity". When using the data, please refer to the paper mentioned above. If further data needed, please contact the corresponding authors.

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