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3,231 to 3,240 of 11,656 Results

optimized_geometries_Ni.xyz Aug 14, 2024 - Supporting Data for: Nickel Catalyzed Carbonylative Cross Coupling for Direct Access to Isotopically Labeled Alkyl Aryl Ketones Co-Ordinate Animation - 162.0 KB - MD5: 4b7c07332f13021192f19eb60da9bc6c File containing cartesian coordinates, charges, and spin multiplicities of all species studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character. The file can be opened in the open-source software 'Mercury'.
Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics Aug 19, 2024 Gahlawat, Sahil; Hopmann, Kathrin H.; Castro, Abril C., 2024, "Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics", https://doi.org/10.18710/OEYQII, DataverseNO, V1 Introduction: This Dataverse entry contains supporting data for our journal article “Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics” submitted for review. The dataset contains additional computational work performed to support the research work, which was not included in the manuscri...
00_README.txt Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics Plain Text - 7.9 KB - MD5: 6b4c1e60b5545097f95585101f53ee95
Additional_computational_results.pdf Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics Adobe PDF - 722.3 KB - MD5: 53a7257f0d127a0f07924be799e6dc55 This file contains additional computational results to support the research work, which were not included in the manuscript.
XYZ_Coordinates_Static+Dynamic.xyz Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics Co-Ordinate Animation - 1.4 MB - MD5: 7a855ac223b4b4d6015c22ce5190ec43 File containing cartesian coordinates, charges, and spin multiplicities of all structures studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character. The file can be opened in the open-source software 'Mercury'.
Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling Apr 4, 2025 Sowiński, Mateusz P.; Mocanu, Elena M.; Ruskin-Dodd, H.; Cordes, David B.; McKay, Aidan P.; Lovett, Janet E.; Haugland-Grange, M., 2025, "Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling", https://doi.org/10.18710/VC1H83, DataverseNO, V2 Nitroxides are stable organic radicals with exceptionally long lifetimes, which render them uniquely suitable as observable probes or polarising agents for spectroscopic investigation of biomolecular structure and dynamics. Spin labelling enables the study of biomolecules using electron paramagnetic resonance (EPR) spectroscopy. Here, we describe t...
00_readme.txt Apr 4, 2025 - Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling Plain Text - 8.3 KB - MD5: b3107c4af6013d9373ac94168043f800 Readme file with detailed information about data included.
rawdataset.zip Jan 15, 2025 - Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling ZIP Archive - 14.4 MB - MD5: 012bf3c616cbf71e42aa61643e12ef7f ZIP archive with raw data mentioned in the readme file.
Background data for: Prehospital prediction of clinical course in patients with suspected sepsis Dec 23, 2024 Andersson Lars-Jøran, 2024, "Background data for: Prehospital prediction of clinical course in patients with suspected sepsis", https://doi.org/10.18710/SWF7EZ, DataverseNO, V1 This dataset is extracted from an ambulance quality registry of patients with suspected sepsis managed by the ambulance department of the University hospital of Northern Norway. Data was collected from patients with suspected sepsis who were given pre-hospital intravenous antibiotics and transported to hospital by the University of Northern Norways...
00_README.txt Dec 23, 2024 - Background data for: Prehospital prediction of clinical course in patients with suspected sepsis Plain Text - 10.2 KB - MD5: 92c7a70a0e9af21d240189a9bebe3ecb

optimized_geometries_Ni.xyz

Aug 14, 2024 - Supporting Data for: Nickel Catalyzed Carbonylative Cross Coupling for Direct Access to Isotopically Labeled Alkyl Aryl Ketones

Co-Ordinate Animation - 162.0 KB -

File containing cartesian coordinates, charges, and spin multiplicities of all species studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character. The file can be opened in the open-source software 'Mercury'.

Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Aug 19, 2024

Gahlawat, Sahil; Hopmann, Kathrin H.; Castro, Abril C., 2024, "Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics", https://doi.org/10.18710/OEYQII, DataverseNO, V1

Introduction: This Dataverse entry contains supporting data for our journal article “Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics” submitted for review. The dataset contains additional computational work performed to support the research work, which was not included in the manuscri...

00_README.txt

Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Plain Text - 7.9 KB -

Additional_computational_results.pdf

Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Adobe PDF - 722.3 KB -

This file contains additional computational results to support the research work, which were not included in the manuscript.

XYZ_Coordinates_Static+Dynamic.xyz

Aug 19, 2024 - Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Co-Ordinate Animation - 1.4 MB -

File containing cartesian coordinates, charges, and spin multiplicities of all structures studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character. The file can be opened in the open-source software 'Mercury'.

Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling

Apr 4, 2025

Sowiński, Mateusz P.; Mocanu, Elena M.; Ruskin-Dodd, H.; Cordes, David B.; McKay, Aidan P.; Lovett, Janet E.; Haugland-Grange, M., 2025, "Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling", https://doi.org/10.18710/VC1H83, DataverseNO, V2

Nitroxides are stable organic radicals with exceptionally long lifetimes, which render them uniquely suitable as observable probes or polarising agents for spectroscopic investigation of biomolecular structure and dynamics. Spin labelling enables the study of biomolecules using electron paramagnetic resonance (EPR) spectroscopy. Here, we describe t...

00_readme.txt

Apr 4, 2025 - Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling

Plain Text - 8.3 KB -

Readme file with detailed information about data included.

rawdataset.zip

Jan 15, 2025 - Replication Data for: Sigmatropic rearrangement enables access to a highly stable spirocyclic nitroxide for protein spin labelling

ZIP Archive - 14.4 MB -

ZIP archive with raw data mentioned in the readme file.

Background data for: Prehospital prediction of clinical course in patients with suspected sepsis

Dec 23, 2024

Andersson Lars-Jøran, 2024, "Background data for: Prehospital prediction of clinical course in patients with suspected sepsis", https://doi.org/10.18710/SWF7EZ, DataverseNO, V1

This dataset is extracted from an ambulance quality registry of patients with suspected sepsis managed by the ambulance department of the University hospital of Northern Norway. Data was collected from patients with suspected sepsis who were given pre-hospital intravenous antibiotics and transported to hospital by the University of Northern Norways...

00_README.txt

Dec 23, 2024 - Background data for: Prehospital prediction of clinical course in patients with suspected sepsis

Plain Text - 10.2 KB -

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