Another conference, a Cambridge satellite meeting of OpenCon, and I quote here its mission: “OpenCon is a platform for the next generation to learn about Open Access, Open Education, and Open Data, develop critical skills, and catalyze action toward a more open system of research and education” targeted at students and early career academic professionals. But they do allow a few “late career” professionals to attend as well!
Posts Tagged ‘City: Cambridge’
OpenCon (2016)
Friday, November 25th, 2016Tags:Academia, author, Chemical IT, chemist, City: Cambridge, Company: Twitter, ELife, Erin McKiernan, General, keynote speaker, Max Planck Society, programmer, Simon Deakin, Social Media & Networking, speaker, Technology/Internet, Wellcome Trust
Posted in Uncategorised | 3 Comments »
The smallest C-C-C angle?
Monday, October 31st, 2016Is asking a question such as “what is the smallest angle subtended at a chain of three connected 4-coordinate carbon atoms” just seeking another chemical record, or could it unearth interesting chemistry?
Tags:animation, Bicyclic molecule, chemical record, Chemistry, City: Cambridge, Cycloalkane, Cyclopropanes, Java, Molecular geometry, Organic chemistry, potential energy surface, Safari, Web browser, X-ray
Posted in crystal_structure_mining, reaction mechanism | 7 Comments »
Metametadata: data about data about (chemical) data.
Saturday, April 16th, 2016Scientists are familiar with the term data, at least in a scientific or chemical context, but appreciating metadata (meaning "after", or "beyond") is slightly more subtle, in the sense of using it to mean data about data. The challenge lies in clarifying where the boundary between data and its metadata lies and in specifying and controlling the vocabulary used for these metadata descriptions. Items in a chemical metadata dictionary might include e.g. subject classifications such as Organic Molecular Chemistry or identifiers such as InChIkey. But what could metametadata be? Here I briefly show some examples by way of illustration.
Tags:Academic publishing, automated software analysis, BASE, chemical context, Chemical Database Service, Chemical IT, chemical metadata, chemical metadata dictionary, chemical space, City: Cambridge, Data dictionary, Data management, Identifiers, Knowledge representation, programmer, Registry of Research Data Repositories, search.datacite.org/api, SPECTRa, Technology/Internet
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Ways to encourage water to protonate an amine: superbasing.
Friday, April 8th, 2016Previously, I looked at models of how ammonia could be protonated by water to form ammonium hydroxide. The energetic outcome of my model matched the known equilbrium in water as favouring the unprotonated form (pKb ~4.75). I add here two amines for which R=Me3Si and R=CN. The idea is that the first will assist nitrogen protonation by stabilising the positive centre and the second will act in the opposite sense; an exploration if you like of how one might go about computationally designing a non-steric superbasic amine that becomes predominantly protonated when exposed to water (pKb <1)† and is thus more basic than hydroxide anion in this medium.
Tags:Acid, Acid dissociation constant, Amide, Amine, Ammonia, Ammonium, Bases, City: Cambridge, energy, from non-protic solution, Functional groups, General, Hydrogen bond, Hydroxide, Interesting chemistry, Lone pair, metal, Nitrile, relative free energy, search query
Posted in Uncategorised | 2 Comments »