Data · dataset · 2013
Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density
Listed in DataCite
A Script to generate a NCI surface from a Gaussian Cube file, and to write the result as two files, a .xyz coordinate file and a .jvxl isosurface file.
Description
See E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. J. Cohen and W. Yang, J. Am. Chem.
Soc., 2010, 132, 6498–6506. doi: 10.1021/ja100936w for details of the theoretical procedure. The NCI procedure was implemented in Jmol by Bob Hanson.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/Generating_an_NCI_surface_using_Jmol/811862 ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.811862 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.811862 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.811862 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical sciences
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.811862 | 15 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |