From owner-chemistry |-at-| ccl.net Tue Sep 15 08:43:01 2015 From: "Andras P. Borosy borosy/./bluewin.ch" To: CCL Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity Message-Id: <-51740-150915081717-18868-4VcqPwsuMzSIxtRy8SKCoQ^server.ccl.net> X-Original-From: "Andras P. Borosy" Content-Type: multipart/alternative; boundary="------------050903020300010002010904" Date: Tue, 15 Sep 2015 14:17:09 +0200 MIME-Version: 1.0 Sent to CCL by: "Andras P. Borosy" [borosy!=!bluewin.ch] This is a multi-part message in MIME format. --------------050903020300010002010904 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Dear Peter, You may find also this article useful: http://onlinelibrary.wiley.com/doi/10.1002/qua.24811/abstract Bestens, Andras Borosy On 15.09.2015 09:46, Peter Jarowski peterjarowski=gmail.com 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 > > --------------050903020300010002010904 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit Dear Peter,

You may find also this article useful:

http://onlinelibrary.wiley.com/doi/10.1002/qua.24811/abstract

Bestens,

Andras Borosy

On 15.09.2015 09:46, Peter Jarowski peterjarowski=gmail.com 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



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