17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites
Description of the dataset: Data type : Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: DSC , DAT , spc , par , m , f34 , xyz , out , in Information on origin of the data : EPR spectroscopic measurements with filename extensions DSC , DTA...
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ftzenodo:oai:zenodo.org:4953846 2024-09-15T18:28:59+00:00 17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites Paolo Bruzzese Enrico Salvadori Stefan Jäger Martin Hartmann Bartolomeo Civalleri Andreas Pöppl Mario Chiesa 2021-07-30 https://doi.org/10.5281/zenodo.4953846 eng eng Zenodo https://doi.org/10.1038/s41467-021-24935-7 https://zenodo.org/communities/paracat_community https://zenodo.org/communities/eu https://doi.org/10.5281/zenodo.4953845 https://doi.org/10.5281/zenodo.4953846 oai:zenodo.org:4953846 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Nature Communications, 12, 4638, (2021-07-30) 17O EPR DFT Zeolites Cu info:eu-repo/semantics/other 2021 ftzenodo https://doi.org/10.5281/zenodo.495384610.1038/s41467-021-24935-710.5281/zenodo.4953845 2024-07-26T13:00:28Z Description of the dataset: Data type : Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: DSC , DAT , spc , par , m , f34 , xyz , out , in Information on origin of the data : EPR spectroscopic measurements with filename extensions DSC , DTA , spc and par. EPR spectroscopic simulation and analyses with filename extension m . Periodic DFT computations with(out) filename extensions out and f34 in ASCII format. Molecular cluster DFT computations with filename extensions in and out in ASCII format. Geometry information of cluster models is stored in xyz files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-band and X-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker. Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code. Molecular cluster DFT computations were generated using the ORCA (v4.2.1) code. If t Files in PARACAT_WP3_20210625_01_CW folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats. Files in PARACAT_WP3_20210625_02_HYSCORE folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_03_ESE folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_04_ENDOR folder includes ENDOR spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_05_MATLAB folder includes computer simulations/analyses of the EPR measurements; data are in m formats. Files in PARACAT_WP3_20210625_06_DFT folder includes periodic and cluster DFT computation inputs, outputs and geometries in ASCII format. Information on : specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, ESE – Electron Spin ... Other/Unknown Material Orca Zenodo |
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17O EPR DFT Zeolites Cu |
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17O EPR DFT Zeolites Cu Paolo Bruzzese Enrico Salvadori Stefan Jäger Martin Hartmann Bartolomeo Civalleri Andreas Pöppl Mario Chiesa 17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
topic_facet |
17O EPR DFT Zeolites Cu |
description |
Description of the dataset: Data type : Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: DSC , DAT , spc , par , m , f34 , xyz , out , in Information on origin of the data : EPR spectroscopic measurements with filename extensions DSC , DTA , spc and par. EPR spectroscopic simulation and analyses with filename extension m . Periodic DFT computations with(out) filename extensions out and f34 in ASCII format. Molecular cluster DFT computations with filename extensions in and out in ASCII format. Geometry information of cluster models is stored in xyz files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-band and X-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker. Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code. Molecular cluster DFT computations were generated using the ORCA (v4.2.1) code. If t Files in PARACAT_WP3_20210625_01_CW folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats. Files in PARACAT_WP3_20210625_02_HYSCORE folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_03_ESE folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_04_ENDOR folder includes ENDOR spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_05_MATLAB folder includes computer simulations/analyses of the EPR measurements; data are in m formats. Files in PARACAT_WP3_20210625_06_DFT folder includes periodic and cluster DFT computation inputs, outputs and geometries in ASCII format. Information on : specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, ESE – Electron Spin ... |
format |
Other/Unknown Material |
author |
Paolo Bruzzese Enrico Salvadori Stefan Jäger Martin Hartmann Bartolomeo Civalleri Andreas Pöppl Mario Chiesa |
author_facet |
Paolo Bruzzese Enrico Salvadori Stefan Jäger Martin Hartmann Bartolomeo Civalleri Andreas Pöppl Mario Chiesa |
author_sort |
Paolo Bruzzese |
title |
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
title_short |
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
title_full |
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
title_fullStr |
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
title_full_unstemmed |
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites |
title_sort |
17o-epr determination of the structure and dynamics of copper single-metal sites in zeolites |
publisher |
Zenodo |
publishDate |
2021 |
url |
https://doi.org/10.5281/zenodo.4953846 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Nature Communications, 12, 4638, (2021-07-30) |
op_relation |
https://doi.org/10.1038/s41467-021-24935-7 https://zenodo.org/communities/paracat_community https://zenodo.org/communities/eu https://doi.org/10.5281/zenodo.4953845 https://doi.org/10.5281/zenodo.4953846 oai:zenodo.org:4953846 |
op_rights |
info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode |
op_doi |
https://doi.org/10.5281/zenodo.495384610.1038/s41467-021-24935-710.5281/zenodo.4953845 |
_version_ |
1810470409370337280 |