CCL:G: Case Studies of QM Computational Chemistry in Reactivity

Hello All:

We are at 62 respondents. As I was limited in the question number I could not ask for you to identify who you are working for etc. This might cause statistical problems in the Survey as it might be possible that 40 respondents work for Gaussian or something like that. If you are aware of any clustering that I should know about please let me know. For example, if you distributed the survey to colleagues at your company that would be good for me to know.

About 65% of you are using Gaussian. That seems right for QM people I suppose.

I will wait for a few days and then make the results available.

Best Regards,


On Tue, Sep 15, 2015 at 1:35 PM, Peter Jarowski peterjarowski() <owner-chemistry]![> wrote:
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,