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@eduardmatito A set of statistical tricks will never displace fundamental physics. ML will always be one step behind the best QM methods able to be scaled to a statistically meaningful chemical space.
@ChemBark The problem is that we focus way too much on reactions in org chem before properly teaching electronic structure theory. Everyone is looking for a reaction, when these are two Pauling-Wheland Resonance Hybrids. (1)
@ChemBark ... because bonds are constructs - they do not exist. Both structures can be considered representations that contribute to the observable properties of the molecules, namely, its 3D structure and electron density. End rant.
@ChemBark The relative weighting of these structures should be assessed with valence-bond theory, which will provide numeric weights. For good reason a proper resonance arrow does not allow one to indicate which structure is 'favored' because neither structure exists (2)
Allow error into your life and experience the joy of surprise https://t.co/xnIlLruCrB A fascinating and inspiring Psyche Idea by @NeuroLeyla for @psyche_the_mag -- your brain is so much more than an error-minimisation machine, "gamble sometimes ... and mess with the algorithm!"
@ChemBark@AmerChemSociety I broke my last ACS periodic table mug years ago. Was the only reason I stayed a member but only got up to Lithium before realizing it wasn’t worth it!
@andrewwhite01 The privilège to not only tweet during a meeting, but to complain about ssid meeting publicly without fear of losing your job… I think you have it pretty good man.