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Subject: Chemistry

1 to 10 of 42 Results

Code Generation in ORCA with AGE II. Calculation Data. May 21, 2024 Papadopoulos, Anastasios, 2024, "Code Generation in ORCA with AGE II. Calculation Data.", https://doi.org/10.17617/3.CWGUUL, Edmond, V1 Repository containing the ORCA, MRCC and CFOUR output files that showcase the new capabilities of the ORCA's code generator, the Automated Generator Environment (AGE).
X-ray Absorption and Emission Spectroscopy of N2S2 Cu(II)/(III) Complexes Apr 10, 2024 Cutsail III, George Edward, 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"
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...
Product Distribution of Steady-State and Pulsed Electrochemical Regeneration of 1,4-NADH and Integration with Enzymatic Reaction Mar 18, 2024 Al-Shaibani, Mohammed Ali Saif; Sakoleva, Thaleia; Živković, Luka; Austin Harry; Doerr, Mark; Hilfert Liane; Haak, Edgar; Bornscheuer, Uwe; Vidakovic-Koch, Tanja, 2024, "Product Distribution of Steady-State and Pulsed Electrochemical Regeneration of 1,4-NADH and Integration with Enzymatic Reaction", https://doi.org/10.17617/3.VVAJSV, Edmond, V1 All the data related to the publication can be found in the dataset including figures and experimental data. Each data file is named corresponding to the original figure from the journal publication.
Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data Mar 4, 2024 Pantazis, Dimitrios A.; Bhattacharjee, Sinjini; Daidone, Isabella; Arra, Srilatha, 2023, "Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data", https://doi.org/10.17617/3.S2DPUE, Edmond, V2 Primary computational data used in multiscale studies of the CP43 photosynthetic antenna.
Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster Feb 6, 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, V2 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,...
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...
Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates Nov 1, 2023 Mengfei Gao; Dishi Wang; Michaela Wilsch-Bräuninger; Weihua Leng; Jonathan Schulte; Nina Morgner; Tang, T-Y Dora; Dietmar Appelhans, 2023, "Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates", https://doi.org/10.17617/3.4OIA9H, Edmond, V2 Towards the goal of building synthetic cells from the bottom-up, the establishment of micrometer-sized compartments that contain and support cell free transcription and translation that couple cellular structure to function is of critical importance. Proteinosomes, formed from cr...
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.

Code Generation in ORCA with AGE II. Calculation Data.

May 21, 2024

Papadopoulos, Anastasios, 2024, "Code Generation in ORCA with AGE II. Calculation Data.", https://doi.org/10.17617/3.CWGUUL, Edmond, V1

Repository containing the ORCA, MRCC and CFOUR output files that showcase the new capabilities of the ORCA's code generator, the Automated Generator Environment (AGE).

X-ray Absorption and Emission Spectroscopy of N2S2 Cu(II)/(III) Complexes

Apr 10, 2024

Cutsail III, George Edward, 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"

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...

Product Distribution of Steady-State and Pulsed Electrochemical Regeneration of 1,4-NADH and Integration with Enzymatic Reaction

Mar 18, 2024

Al-Shaibani, Mohammed Ali Saif; Sakoleva, Thaleia; Živković, Luka; Austin Harry; Doerr, Mark; Hilfert Liane; Haak, Edgar; Bornscheuer, Uwe; Vidakovic-Koch, Tanja, 2024, "Product Distribution of Steady-State and Pulsed Electrochemical Regeneration of 1,4-NADH and Integration with Enzymatic Reaction", https://doi.org/10.17617/3.VVAJSV, Edmond, V1

All the data related to the publication can be found in the dataset including figures and experimental data. Each data file is named corresponding to the original figure from the journal publication.

Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data

Mar 4, 2024

Pantazis, Dimitrios A.; Bhattacharjee, Sinjini; Daidone, Isabella; Arra, Srilatha, 2023, "Multiscale simulations of the CP43 photosynthetic antenna complex: QM/MM, TD-DFT and PMM data", https://doi.org/10.17617/3.S2DPUE, Edmond, V2

Primary computational data used in multiscale studies of the CP43 photosynthetic antenna.

Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster

Feb 6, 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, V2

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,...

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...

Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates

Nov 1, 2023

Mengfei Gao; Dishi Wang; Michaela Wilsch-Bräuninger; Weihua Leng; Jonathan Schulte; Nina Morgner; Tang, T-Y Dora; Dietmar Appelhans, 2023, "Cell free expression in proteinosomes prepared from native protein-PNIPAAm conjugates", https://doi.org/10.17617/3.4OIA9H, Edmond, V2

Towards the goal of building synthetic cells from the bottom-up, the establishment of micrometer-sized compartments that contain and support cell free transcription and translation that couple cellular structure to function is of critical importance. Proteinosomes, formed from cr...

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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