At the ACS conference, I have attended many talks these last four days, but one made some “connections” which intrigued me. I tell its story (or a part of it) here.
Archive for the ‘Chemical IT’ Category
Research data: Managing spectroscopy-NMR.
Wednesday, March 16th, 2016Some examples of open access publications citing managed research data (RDM).
Tuesday, January 5th, 2016In May 2015, the EPSRC funding council in the UK required researchers to publish the outcomes of the funded work to include an OA (open access) version of the narrative and to cite the managed research data used to support the research with a DOI (digital object identifier). I was discussing these aspects with a senior manager (research outcomes) at the EPSRC and he asked me to provide some examples from my area of chemistry; here are some.
Could anyone comment on any recent calculated results on the planarity, or lack thereof, of azobenzene?
Sunday, December 20th, 2015Deviations from planarity of trigonal carbon and from linearity of digonal carbon.
Sunday, September 13th, 2015Previously, I explored deviation from ideal tetrahedral arrangements of four carbon ligands around a central (sp3) carbon using crystal structures. Now it is the turn of digonal (sp1) and trigonal (sp2) carbons.
π-Resonance in thioamides: a crystallographic “diff” with amides.
Saturday, September 5th, 2015The previous post explored the structural features of amides. Here I compare the analysis with that for the closely related thioamides.
π-Resonance in amides: a crystallographic reality check.
Saturday, September 5th, 2015The π-resonance in amides famously helped Pauling to his proposal of a helical structure for proteins. Here I explore some geometric properties of amides related to the C-N bond and the torsions about it.
A sea-change in science citation? The Wikipedia Science conference.
Thursday, September 3rd, 2015The first conference devoted to scientific uses of Wikipedia has just finished; there was lots of fascinating stuff but here I concentrate on one report that I thought was especially interesting. To introduce it, I need first to introduce WikiData. This is part of the WikiMedia ecosystem, and one of the newest. The basic concept is really simple.