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ZENODO
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On The Calculation Of Second-Order Magnetic Properties Using Subsystem Approaches In The Relativistic Framework - Supplementary Information

Authors: Olejniczak, Małgorzata; Bast, Radovan; Gomes, Andre Severo Pereira;

On The Calculation Of Second-Order Magnetic Properties Using Subsystem Approaches In The Relativistic Framework - Supplementary Information

Abstract

Supplementary information to the publication "On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework" The attached 'supplementary_info_fde_mag.tar.gz' unpacks to three directories: 'optimized_structures' directory contains optimized molecular structures in xyz format 'results' directory contains all the results obtained in this work, collected in spreadsheets with complete results from DIRAC and from ADF (in *xlsx and *gnumeric format) csv files (data involving heavy atoms, X, and hydrogen-bonded H atoms, Hb obtained with DC and ZORA Hamiltonians and TZ-type basis sets) 'supplementary_tables' latex and pdf files 'visualization' directory contains the data for plotting the NMR shielding density and prepared plots; for the explanation of files in this directory open the 'visualization/visualization.html' document in your browser or read the corresponding jupyter notebook (visualization/visualization.ipynb')

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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