CCL: 100 years of computational chemistry?



 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