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Subject: Chemistry Publication Year: 2022

1 to 10 of 15 Results

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.
Water Channels in Fully Hydrated Cyanobacterial Photosystem II Jun 7, 2023 Pantazis, Dimitrios; Sirohiwal, Abhishek, 2022, "Water Channels in Fully Hydrated Cyanobacterial Photosystem II", https://doi.org/10.17617/3.B2AKNU, Edmond, V2 Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based on the 3WU2 PSII model, but with fully completed/remodeled protein sequence and cofactor assignment. T...
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO Dec 31, 2022 Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1 Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.
dataset of ozone pollution in Beijing Nov 18, 2022 Wang, Wenjie, 2022, "dataset of ozone pollution in Beijing", https://doi.org/10.17617/3.8A6SXQ, Edmond, V1 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.
ND and XRD simulation data of selected Li-GICs Oct 11, 2022 Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1 Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis...
Chemical modification by peroxynitrite enhances TLR4 activation of the grass pollen allergen Phl p 5 Oct 10, 2022 Reinmuth-Selzle, Kathrin, 2022, "Chemical modification by peroxynitrite enhances TLR4 activation of the grass pollen allergen Phl p 5", https://doi.org/10.17617/3.98W1BB, Edmond, V2 In this study, we investigate how the physiological reagent peroxynitrite (ONOO– ) can change TLR4 activation of the grass pollen allergen Phl p 5 through protein nitration and the formation of protein dimers and higher oligomers.
Model structures for glass phases of the solid-state electrolyte LPS Aug 17, 2022 Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1 This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE).
Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP Aug 9, 2022 Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1 This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .
Data for: Programmable synthetic cell networks regulated by tuneable reaction rates Jun 14, 2022 Tang, Dora; Gao, Mengfei; Fracasso, Giorgio; Zambrano,Adrian, 2022, "Data for: Programmable synthetic cell networks regulated by tuneable reaction rates", https://doi.org/10.17617/3.6FGVUS, Edmond, V1
CytochromeC_DFT May 31, 2022 Anggara, Kelvin, 2022, "CytochromeC_DFT", https://doi.org/10.17617/3.VJ9ZIM, Edmond, V1 XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

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.

Water Channels in Fully Hydrated Cyanobacterial Photosystem II

Jun 7, 2023

Pantazis, Dimitrios; Sirohiwal, Abhishek, 2022, "Water Channels in Fully Hydrated Cyanobacterial Photosystem II", https://doi.org/10.17617/3.B2AKNU, Edmond, V2

Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based on the 3WU2 PSII model, but with fully completed/remodeled protein sequence and cofactor assignment. T...

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO

Dec 31, 2022

Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.

dataset of ozone pollution in Beijing

Nov 18, 2022

Wang, Wenjie, 2022, "dataset of ozone pollution in Beijing", https://doi.org/10.17617/3.8A6SXQ, Edmond, V1

ND and XRD simulation data of selected Li-GICs

Oct 11, 2022

Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1

Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis...

Chemical modification by peroxynitrite enhances TLR4 activation of the grass pollen allergen Phl p 5

Oct 10, 2022

Reinmuth-Selzle, Kathrin, 2022, "Chemical modification by peroxynitrite enhances TLR4 activation of the grass pollen allergen Phl p 5", https://doi.org/10.17617/3.98W1BB, Edmond, V2

In this study, we investigate how the physiological reagent peroxynitrite (ONOO– ) can change TLR4 activation of the grass pollen allergen Phl p 5 through protein nitration and the formation of protein dimers and higher oligomers.

Model structures for glass phases of the solid-state electrolyte LPS

Aug 17, 2022

Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1

This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE).

Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP

Aug 9, 2022

Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1

This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .

Data for: Programmable synthetic cell networks regulated by tuneable reaction rates

Jun 14, 2022

Tang, Dora; Gao, Mengfei; Fracasso, Giorgio; Zambrano,Adrian, 2022, "Data for: Programmable synthetic cell networks regulated by tuneable reaction rates", https://doi.org/10.17617/3.6FGVUS, Edmond, V1

CytochromeC_DFT

May 31, 2022

Anggara, Kelvin, 2022, "CytochromeC_DFT", https://doi.org/10.17617/3.VJ9ZIM, Edmond, V1

XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.

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