I’ve been clean and ACS-free for almost a month now…

…but life just got to be too much. I’m back on the streets doin’ that hardcore shit. Take a look at this graphical abstract:
Now that’s the good shit right there. That’s the “I’m going to make love to every fold of your brain all night long, until you can’t remember your own name” kind of shit. In other words, theoretical chemistry.

I’ve always had a love-hate relationship with theoretical chemistry. Where it’s used on the purer side of p-chem to verify experimental data, I love it. Hell, it’s downright necessary to pin down the structures of new molecules or “molecular clusters” that show up in this or that apparatus. But quantifying SN2 reactions? Jesus. The fact that they explore frontside SN2 is interesting, except for the fact that their results shed absolutely zero new light on frontside attack. The frontside trends they claim “discovery” of are exactly the same as the backside trends, which are exactly what you (or any organic student, or anyone with any inkling of what chemistry is or what it’s about) would expect.

Intuition, people. It goes a long way. Don’t become a slave to your computer!



  1. It seems, more and more, that the computational guys are trying harder and harder to justify their existence.

    I’ve known three computational guys while I’ve been wandering through the industry side of things, and only one of them was any good. And, frankly, it was a shame he was wasted on a computer.


  2. A PI I know refers to computational chemistry as “really, really, really expensive guessing.”

    Computational peeps are an interesting group of folks. At chez moi, they memorize random facts better than anyone else in the department. Need to know the BDE of a Si-C sigma bond? I know a computational guy that knows it off the top of their head to the 3rd decimal place. F’n wierd.


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