From owner-chemistry@ccl.net Thu Apr 19 23:31:00 2018 From: "m.dominic.ryan^^gmail.com" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53245-180419212516-11672-ilekpjMYC5GwkMMh2sE3RA]|[server.ccl.net> X-Original-From: Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 19 Apr 2018 21:25:05 -0400 MIME-Version: 1.0 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 On Behalf Of Boyd, Donald B. dboyd{=}iupui.edu Sent: Thursday, April 19, 2018 3:11 PM To: Ryan, M Dominic 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 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 > ----------------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt