Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"

Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript.

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Identity

Description: The Identity category includes attributes that support the identification of the resource.

Field Value
PID https://www.doi.org/10.5281/zenodo.3676905
PID https://www.doi.org/10.5281/zenodo.3676904
URL http://dx.doi.org/10.5281/zenodo.3676904
URL http://dx.doi.org/10.5281/zenodo.3676905
URL https://figshare.com/articles/Data_set_related_to_the_manuscript_Efficient_prediction_of_Nucleus_Independent_Chemical_Shifts_for_polycyclic_aromatic_hydrocarbons_/12345524
Access Modality

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Field Value
Access Right Open Access
Attribution

Description: Authorships and contributors

Field Value
Author Dimitrios Kilymis, 0000-0001-6889-7588
Author Albert P. Bartók, 0000-0002-4347-8819
Author Chris J. Pickard, 0000-0002-9684-5432
Author Alexander C. Forse, 0000-0001-9592-9821
Author Céline Merlet, 0000-0003-3758-273X
Contributor Research Councils UK
Contributor European Commission
Publishing

Description: Attributes about the publishing venue (e.g. journal) and deposit location (e.g. repository)

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Collected From Zenodo; Datacite; figshare
Hosted By Zenodo; figshare
Publication Date 2020-05-20
Publisher Zenodo
Additional Info
Field Value
Language English
Resource Type Dataset
keyword arxiv.Astrophysics::Galaxy Astrophysics
system:type dataset
Management Info
Field Value
Source https://science-innovation-policy.openaire.eu/search/dataset?datasetId=dedup_wf_001::b802b8547e00bfc1d31e1c99bd790658
Author jsonws_user
Version None
Last Updated 13 January 2021, 11:53 (CET)
Created 13 January 2021, 11:53 (CET)