From owner-chemistry /at\ccl.net Tue Sep 15 09:17:01 2015 From: "Jim Kress jimkress35]![gmail.com" To: CCL Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity Message-Id: <-51741-150915074814-21992-HAZVQ2VCHim/sd8zC0TgPQ%x%server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0045_01D0EF8A.D913E770" Date: Tue, 15 Sep 2015 07:48:01 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35-$-gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0045_01D0EF8A.D913E770 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Peter, =20 Are you going to publish the results of your poll in the CCL? =20 Jim =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net] On Behalf Of = Peter Jarowski peterjarowski=3Dgmail.com Sent: Tuesday, September 15, 2015 3:47 AM To: Kress, Jim Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity =20 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.=20 I look forward to your responses. For data scientists I think a more = formulaic and quantifiable approach makes sense. Best Regards, Peter=20 =20 ------=_NextPart_000_0045_01D0EF8A.D913E770 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Peter,

 

Are you going to publish the results of your poll in the = CCL?

 

Jim

 

From:<= /b> = owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net] On Behalf = Of Peter Jarowski peterjarowski=3Dgmail.com
Sent: Tuesday, = September 15, 2015 3:47 AM
To: Kress, Jim = <jimkress35 * gmail.com>
Subject: CCL: Case Studies of QM = Computational Chemistry in Reactivity

 

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,

Peter

 

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