Introduction
Figure \ref{139371} is a frustrating example of the limitations that current publishing standards impose on computational scientists (and by extension, all scientists). Despite being the result of several calculations, yielding a plethora of useful data on a variety of properties, not to mention a beautiful 3D structure, the reader is left starring to a static, 2D image, from which few information transpires. Yes, structural data computational details can be shared as Supplementary Information to a published article but this is often done in an unstructured way, often not easily searchable and not open to machine mining. In many cases supplementary material is only reviewed superficially or not at all. Furthermore, citations buried within supplementary files rob other scientists of recognition of their contribution to the scientific record\cite{Pop_2015}. What's even worse is the lack of guidance on the use of supplementary information from the journals to authors and reviewers. Almost no publisher edits the supplementary information, so the bargain of readability is left on the authors.
The
Int. Journal of Quantum Chemistry encourages
data sharing wherever possible, unless this is prevented by ethical, privacy or confidentiality matters. Authors publishing in the journal are encouraged to make their data, codes/scripts and molecular structures used to generate the analyses presented in the paper available via a publicly available data repository (
Dryad,
FigShare,
ioChem-BD,
Qresp, and others...). This is great (good?) but within the current article standards authors can only reference to the location of the material within their paper as hyperlinked text in e.g. figure captions. More often than not, this is not done by the authors and data related to a figure (e.g. Fig.
\ref{139371}) is lost in massive Supplementary Information in an external file.