This NSD program is released under the Creative Commons Attribution Non-commercial license - i.e. free for scientists. Source code will be available soon from kingsbury.id.au/data
If using this program in a scientific publication, please cite the following papers. These also serve to provide context to any shape assignment in your text.
An example would be, in the experimental section:
" NSD analysis was performed [on compounds ...] with the online interface at www.sengegroup.eu/nsd.[x] " and the citation in the journal's style.
ACS:
Kingsbury, C.J., Senge, M.O., The shape of porphyrins, Coord. Chem. Rev. 2021, 431, 213760. https://doi.org/10.1016/j.ccr.2020.213760.
Full:
Christopher J. Kingsbury, Mathias O. Senge,
The shape of porphyrins,
Coordination Chemistry Reviews,
Volume 431,
2021,
213760,
ISSN 0010-8545,
https://doi.org/10.1016/j.ccr.2020.213760.
(http://www.sciencedirect.com/science/article/pii/S001085452031211X)
AND
W. Jentzen, X. Z. Song, and J. A. Shelnutt, J. Phys. Chem. B, 1997, 101, 9, 1684-1699.
The Mondrian feature has not yet been peer-reviewed; if using the Mondrian diagram, a future publication will describe this feature. For now use Kingsbury, C.J., Trinity College Dublin, Personal Communication, (Month, 2021) or cite https://www.project-initio.eu/webinar/ and I'll field the relevant questions.
Feel free to contact myself(ckingsbu@tcd.ie) or Mathias (sengem@tcd.ie) or through the details listed at sengegroup.eu/Contact or kingsbury.id.au/contact with any queries.
Written by Dr. C.J. Kingsbury, Jan 2021.