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Subject: Chemistry Study Type: simulation/modelling

1 to 10 of 23 Results

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.
STM images and DFT structures of glycoconjugates Oct 7, 2023 Anggara, Kelvin, 2023, "STM images and DFT structures of glycoconjugates", https://doi.org/10.17617/3.3F5JPU, Edmond, V2 Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion. Computed structures were given in XYZ format, which can be opened by common molecular modeling software suc...
Simulated global ultrafine particle (UFP) concentrations Sep 25, 2023 Kohl, Matthias; Pozzer, Andrea, 2023, "Simulated global ultrafine particle (UFP) concentrations", https://doi.org/10.17617/3.7945XI, Edmond, V1 Numerical simulation of global ultrafine particle (UFP; particulate matter with diameter < 0.1 um) concentrations with the ECHAM/MESSy Atmospheric Chemistry model (EMAC) for the year 2015. The simulations are available at two different horizontal resolutions: model resolution (1....
Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches Aug 25, 2023 Dimova, Rumiana, 2023, "Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches", https://doi.org/10.17617/3.CWOZQO, Edmond, V1 Supporting data (simulation files, movies) for Aleksanyan et al. (2023) Advanced Science
Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance" Aug 24, 2023 Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1 A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file
Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers Aug 14, 2023 Joseph, David; Prof. Dr. Christian Griesinger, 2023, "Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers", https://doi.org/10.17617/3.LCUAOR, Edmond, V1

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.

STM images and DFT structures of glycoconjugates

Oct 7, 2023

Anggara, Kelvin, 2023, "STM images and DFT structures of glycoconjugates", https://doi.org/10.17617/3.3F5JPU, Edmond, V2

Raw STM images of glycans and glycoconjugates were given in the SXM format outputted directly from the Nanonis control software, which can be opened using WSXM or Gwyddion. Computed structures were given in XYZ format, which can be opened by common molecular modeling software suc...

Simulated global ultrafine particle (UFP) concentrations

Sep 25, 2023

Kohl, Matthias; Pozzer, Andrea, 2023, "Simulated global ultrafine particle (UFP) concentrations", https://doi.org/10.17617/3.7945XI, Edmond, V1

Numerical simulation of global ultrafine particle (UFP; particulate matter with diameter < 0.1 um) concentrations with the ECHAM/MESSy Atmospheric Chemistry model (EMAC) for the year 2015. The simulations are available at two different horizontal resolutions: model resolution (1....

Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches

Aug 25, 2023

Dimova, Rumiana, 2023, "Photomanipulation of minimal synthetic cells: area increase, softening and interleaflet coupling of membrane models doped with azobenzene-lipid photoswitches", https://doi.org/10.17617/3.CWOZQO, Edmond, V1

Supporting data (simulation files, movies) for Aleksanyan et al. (2023) Advanced Science

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"

Aug 24, 2023

Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1

A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file

Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers

Aug 14, 2023

Joseph, David; Prof. Dr. Christian Griesinger, 2023, "Data S1-3 from the manuscript Optimal control pulses for the 1.2 GHz (28.2 T) NMR spectrometers", https://doi.org/10.17617/3.LCUAOR, Edmond, V1

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