CCL: 100 years of computational chemistry?



 Sent to CCL by: [m.dominic.ryan#gmail.com]
 Hello Don,
 I am a lurker from the early days of QCPE, it takes a lot to motivate me
 these days to write something for this list. I appreciate the importance of
 the creation of JCC and no one would argue with Lou Allinger's pivotal
 importance to the field. But, I would not assign a foundation of the field
 to him.
 Minimally I think of Frank Westheimer as foundational in a modern sense
 since in the 40s he was modeling the barrier to rotation of
 ortho-substituted biphenyls by using a mechanics formalism not that
 different from what Allinger ended up using, I think a simple 10-12 type
 function. And yet, it successfully described those experiments.
 There were even earlier formalisms that I think of as the true beginning. In
 the 1020s papers from Shell Oil described building steel ball and spring
 models to reflect different bonding concepts and then attached an oscillator
 of variable frequency. They scanned that with a strobe to look for standing
 waves and correlated that with IR spectra.
 I cannot find the reference anymore, I think it was a JCP flavor, but to me,
 that was the start of the field. I used this example in a grad course I
 taught at Cornell in the late 80s.
 Dominic Ryan
 -----Original Message-----
 > From: owner-chemistry+m.dominic.ryan==gmail.com.:.ccl.net
 <owner-chemistry+m.dominic.ryan==gmail.com.:.ccl.net> On Behalf Of Boyd,
 Donald B. dboyd{=}iupui.edu
 Sent: Thursday, April 19, 2018 3:11 PM
 To: Ryan, M Dominic  <m.dominic.ryan.:.gmail.com>
 Subject: CCL: 100 years of computational chemistry?
 Sent to CCL by: "Boyd, Donald B." [dboyd**iupui.edu] Many
 computational
 chemists consider the founding of the field to be the launch of the Journal
 of Computational Chemistry in 1980 by Professor Norman Lou Allinger, Editor.
 He first presented his idea of the need for a new journal to the American
 Chemical Society. The bureaucrats there were not interested. So, Professor
 Allinger shopped his proposal to the publisher John Wiley & Sons. They could
 see the wisdom and foresightedness of his idea and made it a reality with
 Dr. Allinger as Editor.
 Twenty-five years later the ACS bureaucrats finally woke up and launched the
 Journal of Chemical Theory and Computation (JCTC) and the Journal of
 Chemical Information and Modeling (JCIM) in 2005 with Professor William
 Jorgensen as Editor in Chief.
 Prior to Allinger in 1980, people working in the field were generally
 considered to be theoretical chemists.
 Donald B. Boyd, Ph.D.
 Research Professor of Chemistry
 Department of Chemistry and Chemical Biology Indiana University-Purdue
 University Indianapolis Indianapolis, Indiana 46202-3274, U.S.A.
 Website http://chem.iupui.edu/people/donald-b-boyd
 Founder, American Chemical Society's annual symposium on Emerging
 Technologies in Computational Chemistry Cofounder, Reviews in Computational
 Chemistry, http://chem.iupui.edu/rcc/rcc.html
 Cofounder, Gordon Research Conference on Computational Chemistry,
 http://chem.iupui.edu/rcc/grccc.html
 > On Apr 19, 2018, at 2:57 AM, German Ignacio Sastre Navarro
 gsastre^_^itq.upv.es <owner-chemistry*_*ccl.net> wrote:
 > Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]
 > Dear all,  What is considered to be the founding
 > (calculation/group/person)  of computational chemistry?
 >  Have we already celebrated 100 years?
 >  Thanks
 >  Best regards
 >  German
 > ----------------------------------------------------------------------
 > German Sastre                              http://www.upv.es/~gsastre
 > Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es
 > Universidad Politecnica de Valencia            Phone: +34-96-387-9445
 > Av. Los Naranjos s/n, 46022 Valencia (Spain)     Fax: +34-96-387-7809
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