From owner-chemistry #at# ccl.net Fri Apr 20 00:44:01 2018 From: "Dr. Alejandro Pisanty Baruch apisan*unam.mx" To: CCL Subject: CCL: 100 years of computational chemistry? Message-Id: <-53246-180420002652-17596-NJCERXyXLJgcOr6eoKMvog^-^server.ccl.net> X-Original-From: "Dr. Alejandro Pisanty Baruch" Content-Language: es-MX Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 20 Apr 2018 04:26:38 +0000 MIME-Version: 1.0 Sent to CCL by: "Dr. Alejandro Pisanty Baruch" [apisan^^unam.mx] Hi, further back in time, it is very useful to read "Neither Physics nor Chemistry" by Kostas Gavroglu and Ana Simoes (MIT press, 2011, ISBN: 9780262016186) for a long stretch of history, a look at the roots of Quantum Chemistry in many countries, and an understanding of the relationships among the major schools in the field. Alexandre Hocquet is a historian who first was a quantum chemist (and early member of this list) so I'll bow to him for wisdom (and to most everyone else for knowledge in the field.) But at least this question bears asking: can we place the origin of *computational* chemistry at least as far back as the work of Hartree and Hartree, who used a calculator to perform a ton of numerical computations only a few years after Schroedinger's equation and the first analytic solutions for wavefunctions? That would also encompass the Pullman and Pullman papers exploring QSAR (quantitative structure-activity relationships) on polyaromatic carcinogens. Unless of course some people would agree on pre-Schroedinger calculations to predict or at least understand chemical phenomena from atoms' and molecules' properties, such as by G.N. Lewis (memory may fail me here.) Another issue: isn't it that the name "computational chemistry" arose as molecular dynamics and other non-quantum calculations became possible and popular? Theoretical, quantum and computational have both overlaps and distinctions. Yours, Alejandro Pisanty - - - - - - - - - - - - - - - - - - - - - - - - - - - Dr. Alejandro Pisanty Facultad de Química UNAM Av. Universidad 3000, 04510 Mexico DF Mexico +52-1-5541444475 FROM ABROAD +525541444475 DESDE MÉXICO SMS +525541444475 Blog: http://pisanty.blogspot.com LinkedIn: http://www.linkedin.com/in/pisanty Unete al grupo UNAM en LinkedIn, http://www.linkedin.com/e/gis/22285/4A106C0C8614 Twitter: http://twitter.com/apisanty ---->> Unete a ISOC Mexico, http://www.isoc.org . . . . . . . . . . . . . . . . ________________________________________ Desde: owner-chemistry+apisan==servidor.unam.mx,,ccl.net [owner-chemistry+apisan==servidor.unam.mx,,ccl.net] en nombre de Alexandre Hocquet alexandre.hocquet=-=univ-lorraine.fr [owner-chemistry,,ccl.net] Enviado el: jueves, 19 de abril de 2018 21:44 Hasta: Dr. Alejandro Pisanty Baruch Asunto: CCL: 100 years of computational chemistry? Sent to CCL by: Alexandre Hocquet [alexandre.hocquet{}univ-lorraine.fr] On 19/04/2018 21:10, Boyd, Donald B. dboyd{=}iupui.edu wrote: > > Sent to CCL by: "Boyd, Donald B." [dboyd**iupui.edu] > the founding of the field I'd also recommend the paper by Bolcer and Hermann in one of Don Boyd's (and Lipkowitz) Review in Comput Chem volume for a synthetic account of "how it all began" https://onlinelibrary.wiley.com/doi/10.1002/9780470125823.ch1 -- *********************************************** Alexandre Hocquet Université de Lorraine & Archives Henri Poincaré Alexandre.Hocquet]-[univ-lorraine.fr http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-hocquet ]-[osvaldopiazzoll ***********************************************http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt