From owner-chemistry@ccl.net Tue Sep 15 03:51:01 2015
From: "Peter Jarowski peterjarowski=gmail.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity
Message-Id: <-51738-150915034650-26199-8mP5W3uUFnTp8/ljjoOc3g ~~ server.ccl.net>
X-Original-From: Peter Jarowski <peterjarowski^gmail.com>
Content-Type: multipart/alternative; boundary=001a113ac3422a8809051fc462f7
Date: Tue, 15 Sep 2015 09:46:44 +0200
MIME-Version: 1.0


Sent to CCL by: Peter Jarowski [peterjarowski()gmail.com]
--001a113ac3422a8809051fc462f7
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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

--001a113ac3422a8809051fc462f7
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div><div><div><div>Dear CCLers:<br><br></div>I want to th=
ank 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 he=
ated, interesting and fun to watch. For my part, I am about to publish a pa=
per with atomic charge analysis and now I am worried! I hope I land on the =
right side in the review process:)<br><br></div>I am now writing again to s=
ee if we can refine the discussion further as I have enough responses regra=
ding key examples of the utility of QM in predicting experimental (kinetic)=
 outcomes.<br><br></div>I have built a 9 question (not 10 as promised by Su=
rvey Monkey) survey to help us see where QM is in industry. Each question h=
as an &quot;other&quot; section so please feel free to fill in. Once I have=
 at least 50 respondents I will publish the metrics here on CCL.<br><br></d=
iv>Here is the link:<br><div><br><a href=3D"https://www.surveymonkey.com/r/=
35QL9ZH">https://www.surveymonkey.com/r/35QL9ZH</a><br><br></div><div>It wi=
ll take a few minutes and should be rewarding to all. <br><br></div><div>I =
look forward to your responses. For data scientists I think a more formulai=
c and quantifiable approach makes sense.<br><br></div><div>Best Regards,<br=
><br></div><div>Peter <br></div><div><div><br><br></div></div></div>

--001a113ac3422a8809051fc462f7--


From owner-chemistry@ccl.net Tue Sep 15 07:37:01 2015
From: "Peter Jarowski peterjarowski()gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity
Message-Id: <-51739-150915073540-32366-pAWTHyMAzDDAJxvpFN522g(~)server.ccl.net>
X-Original-From: Peter Jarowski <peterjarowski+/-gmail.com>
Content-Type: multipart/alternative; boundary=089e013a239c91c7d4051fc794df
Date: Tue, 15 Sep 2015 13:35:35 +0200
MIME-Version: 1.0


Sent to CCL by: Peter Jarowski [peterjarowski],[gmail.com]
--089e013a239c91c7d4051fc794df
Content-Type: text/plain; charset=UTF-8

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
>
>
>

--089e013a239c91c7d4051fc794df
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<div dir=3D"ltr"><div><div><div><div>Dear All:<br><br></div>Wow. 18 respond=
ents in a matter of a few hours. Wasn&#39;t expecting that. Thanks. Of cour=
se one person was only interested in Methamphetamine synthesis. Thank you B=
reaking Bad for making a mockery of our discipline!<br><br></div>Please kee=
p it up:<br><br><a href=3D"https://www.surveymonkey.com/r/35QL9ZH" target=
=3D"_blank">https://www.surveymonkey.com/r/35QL9ZH</a><br><br></div>Best Re=
gards,<br><br></div>Peter<br><div><div><div class=3D"gmail_extra"><br><div =
class=3D"gmail_quote">On Tue, Sep 15, 2015 at 9:46 AM, Peter Jarowski peter=
jarowski=3D<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt=
;<a href=3D"mailto:owner-chemistry++ccl.net" target=3D"_blank">owner-chemist=
ry++ccl.net</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" style=
=3D"margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding=
-left:1ex"><div dir=3D"ltr"><div><div><div><div>Dear CCLers:<br><br></div>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 w=
as quite heated, interesting and fun to watch. For my part, I am about to p=
ublish a paper with atomic charge analysis and now I am worried! I hope I l=
and on the right side in the review process:)<br><br></div>I am now writing=
 again to see if we can refine the discussion further as I have enough resp=
onses regrading key examples of the utility of QM in predicting experimenta=
l (kinetic) outcomes.<br><br></div>I have built a 9 question (not 10 as pro=
mised by Survey Monkey) survey to help us see where QM is in industry. Each=
 question has an &quot;other&quot; section so please feel free to fill in. =
Once I have at least 50 respondents I will publish the metrics here on CCL.=
<br><br></div>Here is the link:<br><div><br><a href=3D"https://www.surveymo=
nkey.com/r/35QL9ZH" target=3D"_blank">https://www.surveymonkey.com/r/35QL9Z=
H</a><br><br></div><div>It will take a few minutes and should be rewarding =
to all. <br><br></div><div>I look forward to your responses. For data scien=
tists I think a more formulaic and quantifiable approach makes sense.<br><b=
r></div><div>Best Regards,<br><br></div><div>Peter <br></div><div><div><br>=
<br></div></div></div>
</blockquote></div><br></div></div></div></div>

--089e013a239c91c7d4051fc794df--


From owner-chemistry@ccl.net Tue Sep 15 08:43:01 2015
From: "Andras P. Borosy borosy/./bluewin.ch" <owner-chemistry^server.ccl.net>
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" <borosy-.-bluewin.ch>
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

<html>
  <head>
    <meta content="text/html; charset=utf-8" http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    Dear Peter,<br>
    <br>
    You may find also this article useful:<br>
    <br>
    <a class="moz-txt-link-freetext" href="http://onlinelibrary.wiley.com/doi/10.1002/qua.24811/abstract">http://onlinelibrary.wiley.com/doi/10.1002/qua.24811/abstract</a><br>
    <br>
    Bestens,<br>
    <br>
    Andras Borosy<br>
    <br>
    <div class="moz-cite-prefix">On 15.09.2015 09:46, Peter Jarowski
      peterjarowski=gmail.com wrote:<br>
    </div>
    <blockquote
cite="mid:-id%233qf-51738-150915034650-26199-A8j%2FJ+9wtVmfy9LV7yZdKw%%server.ccl.net"
      type="cite">
      <meta http-equiv="Context-Type" content="text/html; charset=UTF-8">
      <div dir="ltr">
        <div>
          <div>
            <div>
              <div>Dear CCLers:<br>
                <br>
              </div>
              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:)<br>
              <br>
            </div>
            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.<br>
            <br>
          </div>
          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.<br>
          <br>
        </div>
        Here is the link:<br>
        <div><br>
          <a moz-do-not-send="true"
            href="https://www.surveymonkey.com/r/35QL9ZH">https://www.surveymonkey.com/r/35QL9ZH</a><br>
          <br>
        </div>
        <div>It will take a few minutes and should be rewarding to all.
          <br>
          <br>
        </div>
        <div>I look forward to your responses. For data scientists I
          think a more formulaic and quantifiable approach makes sense.<br>
          <br>
        </div>
        <div>Best Regards,<br>
          <br>
        </div>
        <div>Peter <br>
        </div>
        <div>
          <div><br>
            <br>
          </div>
        </div>
      </div>
    </blockquote>
    <br>
  </body>
</html>

--------------050903020300010002010904--


From owner-chemistry@ccl.net Tue Sep 15 09:17:01 2015
From: "Jim Kress jimkress35]![gmail.com" <owner-chemistry%x%server.ccl.net>
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" <jimkress35..gmail.com>
Content-Language: en-us
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0045_01D0EF8A.D913E770"
Date: Tue, 15 Sep 2015 07:48:01 -0400
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Sent to CCL by: "Jim Kress" [jimkress35-$-gmail.com]
This is a multipart message in MIME format.

------=_NextPart_000_0045_01D0EF8A.D913E770
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	charset="UTF-8"
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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  <jimkress35 * gmail.com>
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


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<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
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xmlns=3D"http://www.w3.org/TR/REC-html40"><head><meta =
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style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
>Peter,<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
>Are you going to publish the results of your poll in the =
CCL?<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
>Jim<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D'=
><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><b><span =
style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'>From:</span><=
/b><span style=3D'font-size:11.0pt;font-family:"Calibri",sans-serif'> =
owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net] <b>On Behalf =
Of </b>Peter Jarowski peterjarowski=3Dgmail.com<br><b>Sent:</b> Tuesday, =
September 15, 2015 3:47 AM<br><b>To:</b> Kress, Jim  =
&lt;jimkress35 * gmail.com&gt;<br><b>Subject:</b> CCL: Case Studies of QM =
Computational Chemistry in Reactivity<o:p></o:p></span></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><div><div><div><div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'>Dear =
CCLers:<o:p></o:p></p></div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>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:)<o:p></o:p></p></div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'>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.<o:p></o:p></p></div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'>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 &quot;other&quot; section =
so please feel free to fill in. Once I have at least 50 respondents I =
will publish the metrics here on CCL.<o:p></o:p></p></div><p =
class=3DMsoNormal>Here is the link:<o:p></o:p></p><div><p =
class=3DMsoNormal style=3D'margin-bottom:12.0pt'><br><a =
href=3D"https://www.surveymonkey.com/r/35QL9ZH">https://www.surveymonkey.=
com/r/35QL9ZH</a><o:p></o:p></p></div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>It will take a few minutes and should be =
rewarding to all. <o:p></o:p></p></div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>I look forward to your responses. For =
data scientists I think a more formulaic and quantifiable approach makes =
sense.<o:p></o:p></p></div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>Best Regards,<o:p></o:p></p></div><div><p =
class=3DMsoNormal>Peter <o:p></o:p></p></div><div><div><p =
class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'><o:p>&nbsp;</o:p></p></div></div></div></d=
iv></body></html>
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From owner-chemistry@ccl.net Tue Sep 15 11:07:01 2015
From: "Andreas Klamt klamt+*+cosmologic.de" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Case Studies of QM Computational Chemistry in Reactivity
Message-Id: <-51742-150915105304-14940-x4GkV8HXvqmDowXtnTLnQQ]*[server.ccl.net>
X-Original-From: Andreas Klamt <klamt,,cosmologic.de>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8
Date: Tue, 15 Sep 2015 16:52:46 +0200
MIME-Version: 1.0


Sent to CCL by: Andreas Klamt [klamt|,|cosmologic.de]
Hi Andras,

I was just going to suggest the same paper. It sure is the most recent
paper on the use of QM in chemical industry, written by the surely
currently most competent and powerful industrial computational chemistry
team (working in the worlds largest chemical company BASF).

Best regards

Andreas

Am 15.09.2015 um 14:17 schrieb Andras P. Borosy borosy/./bluewin.ch:
> 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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Prof. Dr. Andreas Klamt
CEO / Geschäftsführer
COSMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt%x%cosmologic.de
web    	www.cosmologic.de

[University address:      Inst. of Physical and
Theoretical Chemistry, University of Regensburg]

HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt