CCL: Case Studies of QM Computational Chemistry in Reactivity



 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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