Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat
I used to quite enjoy media criticism of chemical events (still do!) but it is a useful exercise to attempt to reword sentences yourself to practice How To Communicate Chemistry well (or at least, to your preferences) #chemchat

RE: https://bsky.app/profile/did:plc:anrpcemiqwbb3j4rh7pt5t2x/post/3mmmty65kc22f
to sound like a sommelier, ya gotta know some chemistry #chemchat
Chemistry friends, what is your understanding of the responsible compounds for 'new car smell'? I have been under the impression it was vinyl chloride but now that I think about it, that doesn't make a ton of sense #chemsky #chemchat
check out this structure of SR-17018 (via Wikipedia) and the photo of the compound from an app in China in the article - you'll note that the pendant 4-chlorophenyl is now a 4-bromophenyl and there's also now a methine #chemchat
In 2013, I started following helium because of Felix Salmon's column on it (which, amusingly) was based on another Reuters column by an energy analyst, John Kemp. #chemchat web.archive.org/web/20130331...

RE: https://bsky.app/profile/did:plc:yeyl36oymo6dp6rlgibtljvo/post/3ml2ccapuxs2k


How helium is like mortgages