Edmond

Metrics

1,698,964 Downloads

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Subject: Chemistry Publication Year: 2024

1 to 10 of 22 Results

Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex Jan 11, 2025 Pantazis, Dimitrios; Drosou, Maria; Mermigki, Markella Aliki, 2024, "Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex", https://doi.org/10.17617/3.YVJ4UJ, Edmond, V2 Computational models for the S2 state of the oxygen-evolving complex of Photosystem II: Input files for multilayer (QM/QM) optimizations, optimized Cartesian coordinates, and results of time-dependent DFT calculations for XAS spectra.
Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy Dec 10, 2024 Vuijk, Maurits; Ducci, Gianmarco; Sandoval-Diaz, Luis; Lunkenbein, Thomas; Scheurer, Christoph, 2024, "Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy", https://doi.org/10.17617/3.NWOKER, Edmond, V1 This is the source code and data used in the publication "Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy" by Maurits Vuijk, Gianmarco Ducci, Luis Sandoval, Markus Pietsch, Karsten Reuter, Thomas Lunkenbein and Christoph Scheurer.
Data for "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme" Dec 9, 2024 Wahl, Isis Mani; Sengupta, Kushal; van Gastel, Maurice; Decamps, Laure; DeBeer, Serena, 2024, "Data for "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme"", https://doi.org/10.17617/3.D7EBHS, Edmond, V1 Experimental data supporting the publication "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme", published 15 November 2024 in ChemBioChem. https://doi.org/10.1002/cbic.202400833 Experimental data includes: Scans of the SDS-PAGE; Scan of the Native-PAGE; EPR normalized data; XAS measu...
Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes Dec 1, 2024 Venturinelli Jannuzzi, Sergio Augusto; Peredkov, Sergey; Demirbas, Derya; DeBeer, Serena, 2024, "Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes", https://doi.org/10.17617/3.QP9QR1, Edmond, V1 Raw data and treated data generated by the MPI CEC published in "Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes", Angew. Chem. Int. Ed. 2024, e202421222 (https://doi.org/10.1002/anie.202421222)
DI-HRMS raw data for groundwater DOM (Hainich Critical Zone Exploratory, 2014-2022) Nov 20, 2024 Ivanova, Arina, 2024, "DI-HRMS raw data for groundwater DOM (Hainich Critical Zone Exploratory, 2014-2022)", https://doi.org/10.17617/3.2TZM6C, Edmond, V1 This folder contains direct infusion high resolution mass spectra (DI-HRMS) of dissolved organic matter (DOM), blank samples and in-house reference DOM material as mzML files. Data were recorded on an Orbitrap Elite at the Max Planck Institute for Biogeochemistry. DOM was extracted from groundwater collected at Hainich Critical Zone Exploratory wit...
Data for "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy" Nov 19, 2024 Cutsail III, George Edward; Haak, Julia; Golten, Ole; Sørlie, Morten; Eijsink, Vincent, 2024, "Data for "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy"", https://doi.org/10.17617/3.BOLETG, Edmond, V1 Data for manuscript "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy"
Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation Oct 24, 2024 Li, Lang, 2024, "Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation", https://doi.org/10.17617/3.CCJE4H, Edmond, V1 This dataset contains the ab initio molecular dynamics (AIMD) input files used for simulating the Pt(111)/water interface, as presented in the accompanying publication. The files include the system setup, and parameters necessary for reproducing the simulations, such as the exchange-correlation functional, pseudopotentials. These simulations were u...
Mechanism of sensor kinase CitA transmembrane signaling Oct 7, 2024 Zhang, Xizhou, 2024, "Mechanism of sensor kinase CitA transmembrane signaling", https://doi.org/10.17617/3.EPU9PQ, Edmond, V1 NMR spectra for CitA
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, EA, XRC, and SQUID magnetometry measurements. Computational data incl...
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 to increased atmospheric levels of fine particulate matter (PM2.5) are...

Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex

Jan 11, 2025

Pantazis, Dimitrios; Drosou, Maria; Mermigki, Markella Aliki, 2024, "Computational Models for High-Spin Forms of the S2 State of the Oxygen-Evolving Complex", https://doi.org/10.17617/3.YVJ4UJ, Edmond, V2

Computational models for the S2 state of the oxygen-evolving complex of Photosystem II: Input files for multilayer (QM/QM) optimizations, optimized Cartesian coordinates, and results of time-dependent DFT calculations for XAS spectra.

Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy

Dec 10, 2024

Vuijk, Maurits; Ducci, Gianmarco; Sandoval-Diaz, Luis; Lunkenbein, Thomas; Scheurer, Christoph, 2024, "Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy", https://doi.org/10.17617/3.NWOKER, Edmond, V1

This is the source code and data used in the publication "Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy" by Maurits Vuijk, Gianmarco Ducci, Luis Sandoval, Markus Pietsch, Karsten Reuter, Thomas Lunkenbein and Christoph Scheurer.

Data for "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme"

Dec 9, 2024

Wahl, Isis Mani; Sengupta, Kushal; van Gastel, Maurice; Decamps, Laure; DeBeer, Serena, 2024, "Data for "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme"", https://doi.org/10.17617/3.D7EBHS, Edmond, V1

Experimental data supporting the publication "Understanding the P-Cluster of Vanadium Nitrogenase: an EPR and XAS Study of the Holo vs. Apo Forms of the Enzyme", published 15 November 2024 in ChemBioChem. https://doi.org/10.1002/cbic.202400833 Experimental data includes: Scans of the SDS-PAGE; Scan of the Native-PAGE; EPR normalized data; XAS measu...

Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes

Dec 1, 2024

Venturinelli Jannuzzi, Sergio Augusto; Peredkov, Sergey; Demirbas, Derya; DeBeer, Serena, 2024, "Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes", https://doi.org/10.17617/3.QP9QR1, Edmond, V1

Raw data and treated data generated by the MPI CEC published in "Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-diynes", Angew. Chem. Int. Ed. 2024, e202421222 (https://doi.org/10.1002/anie.202421222)

DI-HRMS raw data for groundwater DOM (Hainich Critical Zone Exploratory, 2014-2022)

Nov 20, 2024

Ivanova, Arina, 2024, "DI-HRMS raw data for groundwater DOM (Hainich Critical Zone Exploratory, 2014-2022)", https://doi.org/10.17617/3.2TZM6C, Edmond, V1

This folder contains direct infusion high resolution mass spectra (DI-HRMS) of dissolved organic matter (DOM), blank samples and in-house reference DOM material as mzML files. Data were recorded on an Orbitrap Elite at the Max Planck Institute for Biogeochemistry. DOM was extracted from groundwater collected at Hainich Critical Zone Exploratory wit...

Data for "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy"

Nov 19, 2024

Cutsail III, George Edward; Haak, Julia; Golten, Ole; Sørlie, Morten; Eijsink, Vincent, 2024, "Data for "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy"", https://doi.org/10.17617/3.BOLETG, Edmond, V1

Data for manuscript "pH-mediated Manipulation of the Histidine Brace in LPMOs and Generation of a Tri-anionic Variant, Investigated by EPR, ENDOR, ESEEM and HYSCORE Spectroscopy"

Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation

Oct 24, 2024

Li, Lang, 2024, "Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation", https://doi.org/10.17617/3.CCJE4H, Edmond, V1

This dataset contains the ab initio molecular dynamics (AIMD) input files used for simulating the Pt(111)/water interface, as presented in the accompanying publication. The files include the system setup, and parameters necessary for reproducing the simulations, such as the exchange-correlation functional, pseudopotentials. These simulations were u...

Mechanism of sensor kinase CitA transmembrane signaling

Oct 7, 2024

Zhang, Xizhou, 2024, "Mechanism of sensor kinase CitA transmembrane signaling", https://doi.org/10.17617/3.EPU9PQ, Edmond, V1

NMR spectra for CitA

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, EA, XRC, and SQUID magnetometry measurements. Computational data incl...

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 to increased atmospheric levels of fine particulate matter (PM2.5) are...

Add Data

Share Dataverse

Link Dataverse

Reset Modifications