CCL: Case Studies of QM Computational Chemistry in Reactivity

Dear All:

Wow. 18 respondents in a matter of a few hours. Wasn't expecting that. Thanks. Of course one person was only interested in Methamphetamine synthesis. Thank you Breaking Bad for making a mockery of our discipline!

Please keep it up:

Best Regards,


On Tue, Sep 15, 2015 at 9:46 AM, Peter Jarowski <> wrote:
Dear CCLers:

I want to thank everyone for their responses to my question. In general, for theorists, we were able to stay on topic. When we forayed the discussion was quite heated, interesting and fun to watch. For my part, I am about to publish a paper with atomic charge analysis and now I am worried! I hope I land on the right side in the review process:)

I am now writing again to see if we can refine the discussion further as I have enough responses regrading key examples of the utility of QM in predicting experimental (kinetic) outcomes.

I have built a 9 question (not 10 as promised by Survey Monkey) survey to help us see where QM is in industry. Each question has an "other" section so please feel free to fill in. Once I have at least 50 respondents I will publish the metrics here on CCL.

Here is the link:
It will take a few minutes and should be rewarding to all.

I look forward to your responses. For data scientists I think a more formulaic and quantifiable approach makes sense.

Best Regards,