From owner-chemistry@ccl.net Wed Sep 16 08:00:00 2015 From: "Peter Jarowski peterjarowski ~~ gmail.com" To: CCL Subject: CCL:G: Case Studies of QM Computational Chemistry in Reactivity Message-Id: <-51744-150916053556-1114-aBBmRyDympMQMQK6dntJ4A]~[server.ccl.net> X-Original-From: Peter Jarowski Content-Type: multipart/alternative; boundary=001a113ac3421f9d9c051fda0686 Date: Wed, 16 Sep 2015 11:35:49 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Jarowski [peterjarowski-,-gmail.com] --001a113ac3421f9d9c051fda0686 Content-Type: text/plain; charset=UTF-8 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, Peter On Tue, Sep 15, 2015 at 1:35 PM, Peter Jarowski peterjarowski()gmail.com < owner-chemistry]![ccl.net> 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: > > https://www.surveymonkey.com/r/35QL9ZH > > Best Regards, > > Peter > > On Tue, Sep 15, 2015 at 9:46 AM, Peter Jarowski peterjarowski=gmail.com < > owner-chemistry++ccl.net> 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: >> >> https://www.surveymonkey.com/r/35QL9ZH >> >> 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, >> >> Peter >> >> >> > --001a113ac3421f9d9c051fda0686 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello All:

We are at= 62 respondents. As I was limited in the question number I could not ask fo= r 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 fo= r 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 pe= ople I suppose.

I will wait for a few days and then make the r= esults available.

Best Regards,

Peter

On Tue, Sep 15, 201= 5 at 1:35 PM, Peter Jarowski peterjarowski()gm= ail.com <owner-chemistry]![ccl.net> wrote:
Dear All:
=
Wow. 18 respondents in a matter of a few hours. Wasn't expect= ing that. Thanks. Of course one person was only interested in Methamphetami= ne synthesis. Thank you Breaking Bad for making a mockery of our discipline= !

Please keep it up:

https://www.surveymonkey.com/r/35QL9ZH

Best Regards,

Peter

On Tue, Sep 15, 2015 at 9:46 A= M, Peter Jarowski peterjarowski=3Dgmail.com <owner-chemistry++ccl.net> wrote:=
Dear CCLers:

I want to thank everyone for thei= r 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 charg= e analysis and now I am worried! I hope I land on the right side in the rev= iew process:)

I am now writing again to see if we can refine t= he 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 t= o help us see where QM is in industry. Each question has an "other&quo= t; section so please feel free to fill in. Once I have at least 50 responde= nts I will publish the metrics here on CCL.

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

I loo= k forward to your responses. For data scientists I think a more formulaic a= nd quantifiable approach makes sense.

Best Regards,
Peter




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