Sadly it seems like LinkedIn will become the platform of choice…

At least more honest than "data shared upon request" and no answer 😄

Indeed! My favorite sentence is: "Since satisfactory programs for the computation of σ-system energies such as those described by Wiberg or by Hendrickson were not available to us, the systems were treated by hand calculation." 💪 Shows that Allinger was trained as an organic chemist 😉

To me, it is quite mysterious how the seminal contributions of Allinger were passed by. This year, it is gratifying to see that the contributions of Robson have been recognized, even though he is (today) not as well known at the other awardees on the international scene.

This QM/MM combination of methods was already used by Allinger and co-workers in 1967 and elaborated in subsequent work. This paper is actually cited by the scientific document, but without mentioning the use of QM/MM. As a peer reviewer, I would recommend major revisions 😉
doi.org/10.1021/ja01...

The seminal contribution of Warshel and Karplus from 1972 is listed as the first combination of QM (the PPP method) and MM (a classical force field) for "complex systems". A few years ago, I had the pleasure of myself working with the PPP method and reading the extensive literature on the topic.

One of the areas where I would feel more competent is for the 2013 Prize on multi-scale modeling. I remember these worthy prize winners well, as I had the honor of receiving a prize for my MSc thesis from the hands of Levitt and Warshel when they visited Uppsala

www.nobelprize.org/prizes/chemi...

Interesting angle, but I got the impression that they got it more for the conceptual approach rather than improving any specific reaction. (Not my field though.)

Maybe on should add capacity to do literature search as one of the criteria…

Probably this report for the update of the American recommendations. They claim to have taken abstainer bias into account www.ncbi.nlm.nih.gov/books/NBK614.... The alternative report from the “other side” was just killed by RFK it seems.

Sju sjösjuka sjömän på skeppet Shanghai.

I love these “back-of-the-envelope” calculations!