From owner-chemistry@ccl.net Fri Apr 20 00:44:01 2018
From: "Dr. Alejandro Pisanty Baruch apisan*unam.mx" <owner-chemistry^-^server.ccl.net>
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" <apisan-,-unam.mx>
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Date: Fri, 20 Apr 2018 04:26:38 +0000
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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 Qu�mica UNAM
Av. Universidad 3000, 04510 Mexico DF Mexico



+52-1-5541444475 FROM ABROAD

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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

Universit� de Lorraine & Archives Henri Poincar�
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http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-hocquet
]-[osvaldopiazzoll
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From owner-chemistry@ccl.net Fri Apr 20 09:29:00 2018
From: "Norrby, Per-Ola Per-Ola.Norrby(-)astrazeneca.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry?
Message-Id: <-53247-180420024132-8763-ZL2R4OSbJzkN60Xj4dsXLQ_-_server.ccl.net>
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Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby||astrazeneca.com]
The origins of the term Computational Chemistry was researched by Kenny Lipkowitz a while back, but I've been unable to locate the article again, it was some kind of festschrift honoring Norman L. Allinger. If I remember correctly, the term was coined by Schleyer at a conference in 1966, when discussing the works of Allinger, to describe it as distinct from the mother field, theoretical chemistry. Before Allinger, theoretical chemistry had mainly been concerned with the question "what type of model can we use to describe reality" This covered both the fields of quantum chemistry back to the early 20th century, as well as conformational searching and molecular mechanics going back to Westheimer in the mid-40's. The novel approach that deserved the new term was to start with a model that is good enough, and start asking questions about the chemistry, which could be answered in the computer and later tested in the lab. I think that focus shift deserved being called a new field. The original definition of "computational chemistry" was actually "molecular mechanics as performed by Norman Allinger". The definition has shifted somewhat 😊, but I think the distinction from the still lively field of theoretical chemistry is clear. It comes from whether your primary interest is in how we model reality, or what we can find out about reality by applying a model in novel ways. Of course many practitioners do both (so we could call them "interdisciplinary" 😊)

/Per-Ola

Per-Ola Norrby
Principal Scientist, Computational Pharmaceutics
Pharmaceutical Sciences, AstraZeneca-Gothenburg



-----Original Message-----
> From: owner-chemistry+per-ola.norrby==astrazeneca.com]=[ccl.net [mailto:owner-chemistry+per-ola.norrby==astrazeneca.com]=[ccl.net] On Behalf Of German Ignacio Sastre Navarro gsastre^_^itq.upv.es
Sent: den 19 april 2018 08:57
To: Norrby, Per-Ola <Per-Ola.Norrby]=[astrazeneca.com>
Subject: CCL: 100 years of computational chemistry?


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                              https://clicktime.symantec.com/a/1/LbHtPc9JW2NFxJJQwGchKjQnAI_R2LOSGXebirtdKuE=?d=ds0W6zeSQ30a-umY4FjZSo9jY1R2z-BNiTjeYvrznmMTgE4Wu9PabI-q0YfpFgdiIEdkZ2ly5lp4-XxI4eZnqfQYfs_Vmbi2pBYjo7wSPG9olLyMvw68G7hIUMmy9y9ojWUt0k3ctqilGYLxqtSG25OmGcQtCn-tELQ3RRtY7-x5MlBpmb84gTyqBNFZ4AWuhE8kH6_I-_5pI0PaGJOU6lhGsYWGs_wCRLDoeMBQTzK9N75JzrkhhZQDMr9YOChyh8Y2Hln6qvsJyjFz11Q1oSZh0XYMMm9cjOiz__Gb2cP4f5es0voYVqe42nl3gazayfoB-9L1uSDUnvJo13kwGD5CTBKI-ouzMp_CkzhLVL2-h2wM-m_h2Yv-Z_SVkTWzKF1wtbMAhgsbughAQ49Tu8pMuMl2Hw_xHcERlfKM21qP9nAkgX0gvMSj8WwdaMZknHjqPEPr1XzQXgupxg%3D%3D&u=http%3A%2F%2Fwww.upv.es%2F~gsastre
Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es
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From owner-chemistry@ccl.net Fri Apr 20 10:04:00 2018
From: "Michel Petitjean petitjean.chiral=gmail.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry?
Message-Id: <-53248-180420033533-16824-Q273KA54uBemTnHAVaNKSg#,#server.ccl.net>
X-Original-From: Michel Petitjean <petitjean.chiral * gmail.com>
Content-Transfer-Encoding: 8bit
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Date: Fri, 20 Apr 2018 09:35:24 +0200
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Sent to CCL by: Michel Petitjean [petitjean.chiral]~[gmail.com]
Dear CCLers,

JCIM already existed as JCICS (Journal of Chemical Information and
Computer Sciences) in 1975-2004, which itself was the continuation of
JCD (Journal of Chemical Documentation) in 1961-1974.
Herman Skolnik was the first Editor in 1961.
It is the same journal : one volume per year, vol 1 in 1961, and vol 58 in 2018.
However the scope was enlarged twice: in 1974 it appeared that
"chemical documentation" was too restrictive thus it was extended to
chemical information and to more computer applications.
Then in 2004 the rapidly growing field of chemical modeling was taken
in account and it superseded "chemical information" while "computer
sciences" seemed to be too far from chemistry.
As one of the author of JCICS papers the ACS contacted me at this time
to get my opinion about the change from JCICS to JCIM.
While I told them that the original scope would be too enlarged, the
result from the consultation of the readers induced a clear decision:
modeling was a much more efficient scope to attract more and more
authors.
That said, in the 70's computational chemistry papers rather appeared
in other journals such as JACS, not in JCD or in JCICS, and now not in
JCIM, unless it is considered that the field of computational
chemistry includes a huge of applied molecular modeling papers.

Best regards,

Michel Petitjean
MTi, INSERM UMR-S 973, University Paris 7,
35 rue Helene Brion, 75205 Paris Cedex 13, France.
Phone: +331 5727 8434; Fax: +331 5727 8372
E-mail: petitjean.chiral]^[gmail.com (preferred),
        michel.petitjean]^[univ-paris-diderot.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.html

2018-04-19 21:10 GMT+02:00 Boyd, Donald B. dboyd{=}iupui.edu
<owner-chemistry]^[ccl.net>:
>
> 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
>> ----------------------------------------------------------------------


From owner-chemistry@ccl.net Fri Apr 20 10:40:00 2018
From: "Dr.N Sukumar n.sukumar*snu.edu.in" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL:G: 100 years of computational chemistry?
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X-Original-From: "Dr.N Sukumar" <n.sukumar|,|snu.edu.in>
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Sent to CCL by: "Dr.N Sukumar" [n.sukumar]=[snu.edu.in]
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I think it would be a stretch to include G.N. Lewis's work as computational
chemistry. If we do that, then why not calculations using the law of
definite proportions? Does computational chemistry include all calculations
involving or of relevance to chemistry or is it restricted to the use of
computers (electronic or otherwise) in chemistry?

*BTW*: It is not exactly correct to date the origin of the Journal of
Chemical Information and Modeling (JCIM) to 2005. Before then, that journal
existed under the avatars of

   - Journal of Chemical Documentation (1961=E2=80=931974)
   - Journal of Chemical Information and Computer Sciences (1975=E2=80=9320=
04)

The latter of these titles, including both Chemistry and Computer Science
in its name, would certainly fall at least partially within the ambit of
computational chemistry. And yes, the International Journal of Quantum
Chemistry dates back to 1967. The most well-cited (even a Nobel prize!) and
one of the oldest surviving software codes in computational chemistry,
Gaussian, has been around since at least 1970 (I cut my teeth on
Gaussian'70). So there is certainly no justification for dating the birth
of computational chemistry to later than this (1970) ! Quantum chemistry,
computational chemistry, and even theoretical chemistry (there is very
little theoretical chemistry that does not involve some level of
computation) cannot be regarded as non-overlapping disciplines.




*N. SukumarProfessor of ChemistryDirector, Center for Informatics**Shiv
Nadar University, India*
<http://as.wiley.com/WileyCDA/WileyTitle/productCd-0470769009.html>

=E2=80=9CBe a nuisance where it counts=E2=80=9D - Marjory Stoneman Douglas

On Fri, Apr 20, 2018 at 9:56 AM, Dr. Alejandro Pisanty Baruch apisan*unam.m=
x
<owner-chemistry[A]ccl.net> wrote:

>
> 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 bea=
rs
> 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 wavefunction=
s?
> 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 Qu=C3=ADmica UNAM
> Av. Universidad 3000, 04510 Mexico DF Mexico
>
>
>
> +52-1-5541444475 FROM ABROAD
>
> +525541444475 DESDE M=C3=89XICO 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=3D=3Dservidor.unam.mx]^[ccl.net
> [owner-chemistry+apisan=3D=3Dservidor.unam.mx]^[ccl.net] en nombre de
> Alexandre Hocquet alexandre.hocquet=3D-=3Duniv-lorraine.fr [owner-chemist=
ry]^[
> 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{=3D}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
>
> Universit=C3=A9 de Lorraine & Archives Henri Poincar=C3=A9
> 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
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

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<div dir=3D"ltr"><div>I think it would be a stretch to include=20
G.N. Lewis&#39;s

work as computational chemistry. If we do that, then why not calculations u=
sing the law of definite proportions? Does=20
computational chemistry

include all calculations involving or of relevance to chemistry or is it re=
stricted to the use of computers (electronic or otherwise) in chemistry?<br=
><br></div><u>BTW</u>: It is not exactly correct to date the origin of=20
the Journal of Chemical Information and Modeling (JCIM) to 2005. Before the=
n, that journal existed under the avatars of=20
<div class=3D"gmail-widget-body gmail-body gmail-body-regular gmail-body-bo=
rder-toggle"><div class=3D"gmail-journalRelatedTitles">
        <ul>
           =20
                <li>
                   =20
                            Journal of Chemical Documentation
                             (1961=E2=80=931974)
                       =20
                </li>
           =20
                <li>
                   =20
                            Journal of Chemical Information and Computer Sc=
iences
                             (1975=E2=80=932004)
                       =20
                </li>
           =20
        </ul>
    </div></div>

The latter of these titles, including both=20
Chemistry and Computer Science

in its name, would certainly fall at least partially within the ambit of=20
computational chemistry.

And yes, the International Journal
of Quantum Chemistry=20

dates back to 1967. The most well-cited (even a Nobel prize!) and one of th=
e oldest surviving software codes in=20
computational chemistry, Gaussian, has been around since at least 1970 (I c=
ut my teeth on=20
Gaussian&#39;70).

So there is certainly no justification for dating the birth of computationa=
l chemistry to later than this (1970) !=20

Quantum chemistry,

computational chemistry,



and even theoretical chemistry (there is very little=20
theoretical chemistry

that does not involve some level of=20
computation) cannot be regarded as non-overlapping disciplines.



<br></div><div class=3D"gmail_extra"><br clear=3D"all"><div><div class=3D"g=
mail_signature" data-smartmail=3D"gmail_signature"><div dir=3D"ltr"><div><d=
iv dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D=
"ltr"><div><span style=3D"color:rgb(51,51,255)"><i>N. Sukumar<br>Professor =
of Chemistry<br>Director, Center for Informatics<br></i><i>Shiv Nadar Unive=
rsity, India</i></span><br><a href=3D"http://as.wiley.com/WileyCDA/WileyTit=
le/productCd-0470769009.html" target=3D"_blank"><img src=3D"http://media.wi=
ley.com/product_data/coverImage300/09/04707690/0470769009.jpg" width=3D"110=
" height=3D"175"></a><br><br>=E2=80=9CBe a nuisance where it counts=E2=80=
=9D - Marjory Stoneman Douglas<br></div></div></div></div></div></div></div=
></div></div></div></div></div>
<br><div class=3D"gmail_quote">On Fri, Apr 20, 2018 at 9:56 AM, Dr. Alejand=
ro Pisanty Baruch apisan*<a href=3D"http://unam.mx">unam.mx</a> <span dir=
=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry[A]ccl.net" target=3D"_blank">o=
wner-chemistry[A]ccl.net</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_=
quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1=
ex"><br>
Sent to CCL by: &quot;Dr. Alejandro Pisanty Baruch&quot; [apisan^^<a href=
=3D"http://unam.mx" rel=3D"noreferrer" target=3D"_blank">unam.mx</a>]<br>
Hi,<br>
<br>
further back in time, it is very useful to read &quot;Neither Physics nor C=
hemistry&quot; by Kostas Gavroglu and Ana Simoes (MIT press, 2011, ISBN: 97=
80262016186) for a long stretch of history, a look at the roots of Quantum =
Chemistry in many countries, and an understanding of the relationships amon=
g the major schools in the field. <br>
<br>
Alexandre Hocquet is a historian who first was a quantum chemist (and early=
 member of this list) so I&#39;ll bow to him for wisdom (and to most everyo=
ne else for knowledge in the field.) But at least this question bears askin=
g: can we place the origin of *computational* chemistry at least as far bac=
k as the work of Hartree and Hartree, who used a calculator to perform a to=
n of numerical computations only a few years after Schroedinger&#39;s equat=
ion and the first analytic solutions for wavefunctions? That would also enc=
ompass the Pullman and Pullman papers exploring QSAR (quantitative structur=
e-activity relationships) on polyaromatic carcinogens. Unless of course som=
e people would agree on pre-Schroedinger calculations to predict or at leas=
t understand chemical phenomena from atoms&#39; and molecules&#39; properti=
es, such as by G.N. Lewis (memory may fail me here.)<br>
<br>
Another issue: isn&#39;t it that the name &quot;computational chemistry&quo=
t; arose as molecular dynamics and other non-quantum calculations became po=
ssible and popular? Theoretical, quantum and computational have both overla=
ps and distinctions. <br>
Yours,<br>
<br>
Alejandro Pisanty<br>
<br>
<br>
- - - - - - - - - - - - - - - - - - - - - - - - - - -<br>
=C2=A0 =C2=A0 =C2=A0Dr. Alejandro Pisanty<br>
Facultad de Qu=C3=ADmica UNAM<br>
Av. Universidad 3000, 04510 Mexico DF Mexico<br>
<br>
<br>
<br>
+52-1-5541444475 FROM ABROAD<br>
<br>
+525541444475 DESDE M=C3=89XICO SMS +525541444475<br>
Blog: <a href=3D"http://pisanty.blogspot.com" rel=3D"noreferrer" target=3D"=
_blank">http://pisanty.blogspot.com</a><br>
LinkedIn: <a href=3D"http://www.linkedin.com/in/pisanty" rel=3D"noreferrer"=
 target=3D"_blank">http://www.linkedin.com/in/<wbr>pisanty</a><br>
Unete al grupo UNAM en LinkedIn, <a href=3D"http://www.linkedin.com/e/gis/2=
2285/4A106C0C8614" rel=3D"noreferrer" target=3D"_blank">http://www.linkedin=
.com/e/gis/<wbr>22285/4A106C0C8614</a><br>
Twitter: <a href=3D"http://twitter.com/apisanty" rel=3D"noreferrer" target=
=3D"_blank">http://twitter.com/apisanty</a><br>
----&gt;&gt; Unete a ISOC Mexico, <a href=3D"http://www.isoc.org" rel=3D"no=
referrer" target=3D"_blank">http://www.isoc.org</a><br>
.=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=
=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .=C2=A0 .<br>
<br>
______________________________<wbr>__________<br>
Desde: owner-chemistry+apisan=3D=3D<a href=3D"http://servidor.unam.mx" rel=
=3D"noreferrer" target=3D"_blank">servid<wbr>or.unam.mx</a>]^[<a href=3D"ht=
tp://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a> [owner-chemi=
stry+apisan=3D=3D<a href=3D"http://servidor.unam.mx" rel=3D"noreferrer" tar=
get=3D"_blank">servi<wbr>dor.unam.mx</a>]^[<a href=3D"http://ccl.net" rel=
=3D"noreferrer" target=3D"_blank">ccl.net</a>] en nombre de Alexandre Hocqu=
et alexandre.hocquet=3D-=3D<a href=3D"http://univ-lorraine.fr" rel=3D"noref=
errer" target=3D"_blank">univ-<wbr>lorraine.fr</a> [owner-chemistry]^[<a hr=
ef=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net</a>]<br>
Enviado el: jueves, 19 de abril de 2018 21:44<br>
Hasta: Dr. Alejandro Pisanty Baruch<br>
Asunto: CCL: 100 years of computational chemistry?<br>
<span class=3D""><br>
Sent to CCL by: Alexandre Hocquet [alexandre.hocquet{}<a href=3D"http://uni=
v-lorraine.fr" rel=3D"noreferrer" target=3D"_blank">univ-<wbr>lorraine.fr</=
a>]<br>
</span>On 19/04/2018 21:10, Boyd, Donald B. dboyd{=3D}<a href=3D"http://iup=
ui.edu" rel=3D"noreferrer" target=3D"_blank">iupui.edu</a> wrote:<br>
&gt;<br>
&gt; Sent to CCL by: &quot;Boyd, Donald B.&quot; [dboyd**<a href=3D"http://=
iupui.edu" rel=3D"noreferrer" target=3D"_blank">iupui.edu</a>]<br>
<span class=3D"">&gt;=C2=A0 the founding of the field<br>
<br>
</span><span class=3D"">I&#39;d also recommend the paper by Bolcer and Herm=
ann in one of Don Boyd&#39;s<br>
(and Lipkowitz) Review in Comput Chem volume for a synthetic account of<br>
&quot;how it all began&quot;<br>
<br>
<a href=3D"https://onlinelibrary.wiley.com/doi/10.1002/9780470125823.ch1" r=
el=3D"noreferrer" target=3D"_blank">https://onlinelibrary.wiley.<wbr>com/do=
i/10.1002/9780470125823.<wbr>ch1</a><br>
<br>
<br>
--<br>
******************************<wbr>*****************<br>
Alexandre Hocquet<br>
<br>
Universit=C3=A9 de Lorraine &amp; Archives Henri Poincar=C3=A9<br>
Alexandre.Hocquet]-[<a href=3D"http://univ-lorraine.fr" rel=3D"noreferrer" =
target=3D"_blank">univ-<wbr>lorraine.fr</a><br>
<a href=3D"http://poincare.univ-lorraine.fr/fr/membre-titulaire/alexandre-h=
ocquet" rel=3D"noreferrer" target=3D"_blank">http://poincare.univ-lorraine.=
<wbr>fr/fr/membre-titulaire/<wbr>alexandre-hocquet</a><br>
]-[osvaldopiazzoll<br>
</span>******************************<wbr>*****************<a href=3D"http:=
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From owner-chemistry@ccl.net Fri Apr 20 11:15:01 2018
From: "Stephane Humbel stephane.humbel---univ-amu.fr" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: VALBO conference in Marseille (France) June 24th- June 29th
Message-Id: <-53250-180420090319-3748-EOhzIwaPbd+YgeBPd5zwhQ[A]server.ccl.net>
X-Original-From: "Stephane  Humbel" <stephane.humbel##univ-amu.fr>
Date: Fri, 20 Apr 2018 09:03:18 -0400


Sent to CCL by: "Stephane  Humbel" [stephane.humbel|a|univ-amu.fr]
Dear all, 

This mail is to inform you about  the VALBO congres will be in Marseille (France) from Sunday June 24 to Friday June 29th.
The early birds have been extended to april 30th 2018. 

The first part will be on the topic  Understanding Chemistry and Biochemistry with Conceptual Models .
The second part, from wednesday 27th, has lectures on Valence Bond & related methods (VB + EVB) with tutorials.

VB tutorials will concern the XMVB program, and are prepared with Prof Wei WUs team.
Other tutorials on the EVB approach will also be proposed to the attendees.

For more detail and registration, please check on the web site  www.valbo.org

Note also that we booked affordable  students   rooms that are close to the conference and very confortable (from Saturday june 23rd to saturday june 29th, they cost 200)
We still have quite a few of them available, they must be paid at the registration time (by CB), but please write to me before, so I can save one room from my list. 

Stephane Humbel
PS : On tuesday june 26 the Rolling Stones band will make their unique concert in France, in Marseilles stadium. 
Hence, having both VALBO and the Rolling Stones, Marseille will quite a busy city this very week. 




*Stephane Humbel* 
Aix Marseille Universit, CNRS, Centrale Marseille 
iSm2 UMR 7313  
13397, Marseille, France 
Tel (33) -4.91.28.86.67 
Cel (33) -6.21.29.46.04
-------------------------- 
orcid.org/0000-0001-5405-1848 
VAl-Bo2018 conference : <www.valbo.org> 
Try our Huckel-LewIS <http://www.hulis.free.fr> applet.


From owner-chemistry@ccl.net Fri Apr 20 14:34:00 2018
From: "Rzepa, Henry S h.rzepa-$-imperial.ac.uk" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry?
Message-Id: <-53251-180420125538-22478-9aI+TdHefOa3avoPRmHMNQ]^[server.ccl.net>
X-Original-From: "Rzepa, Henry S" <h.rzepa(_)imperial.ac.uk>
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Date: Fri, 20 Apr 2018 16:55:27 +0000
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Sent to CCL by: "Rzepa, Henry S" [h.rzepa(-)imperial.ac.uk]
Since Lou Allinger is mentioned in this context, I  want to add another name, Derek Barton.  Before he turned to organic synthesis (and Nobel prize),  he was a self-proclaimed “molecular modeller”,  looking at the conformations of steroids using what is now of course known as the precursor to an  Allinger-type force field.  This work was done around  1947 (see reprint here DOI: 10.1039/JR9480000340 ). In a video interview around 1967 he describes how he would crank away for weeks using the then best mechanical calculators of the time performing the Lennard-Jones 6-12 non bonded potential optimisations. The result became the theory of conformational analysis  and of course the best known exponent became  Lou Allinger in the 1950s onwards.

Arguably theoretical chemistry morphed into computational chemistry only when programmable computers started to take off. Of course, coming from the UK,  I attribute that to  Jan 1944 and the production operation of the Colossus machines.   Perhaps in those early definitions of computational chemistry, we should include not only quantum chemistry but crystallography, which during the 1950s was certainly revolutionised by such computing machines and the introduction of the Fortran compiler. Dick Counts also had a role to play, founding  QCPE some time in the 1960s to facilitate the exchange of (then mostly Fortran)  programs. 


> On 20 Apr 2018, at 07:41, Norrby, Per-Ola Per-Ola.Norrby(-)astrazeneca.com <owner-chemistry]|[ccl.net> wrote:
> 
> 
> Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby||astrazeneca.com]
> The origins of the term Computational Chemistry was researched by Kenny Lipkowitz a while back, but I've been unable to locate the article again, it was some kind of festschrift honoring Norman L. Allinger. If I remember correctly, the term was coined by Schleyer at a conference in 1966, when discussing the works of Allinger, to describe it as distinct from the mother field, theoretical chemistry. Before Allinger, theoretical chemistry had mainly been concerned with the question "what type of model can we use to describe reality" This covered both the fields of quantum chemistry back to the early 20th century, as well as conformational searching and molecular mechanics going back to Westheimer in the mid-40's. The novel approach that deserved the new term was to start with a model that is good enough, and start asking questions about the chemistry, which could be answered in the computer and later tested in the lab. I think that focus shift deserved being called a new field.!
>  The original definition of "computational chemistry" was actually "molecular mechanics as performed by Norman Allinger". The definition has shifted somewhat 😊, but I think the distinction from the still lively field of theoretical chemistry is clear. It comes from whether your primary interest is in how we model reality, or what we can find out about reality by applying a model in novel ways. Of course many practitioners do both (so we could call them "interdisciplinary" 😊)
> 
> /Per-Ola
>


From owner-chemistry@ccl.net Fri Apr 20 17:18:01 2018
From: "Mihaly Mezei mihaly.mezei_+_mssm.edu" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry
Message-Id: <-53252-180420171629-2170-Q/Fbt+eGGk2wICY08FuWOQ]~[server.ccl.net>
X-Original-From: "Mihaly  Mezei" <mihaly.mezei!^!mssm.edu>
Date: Fri, 20 Apr 2018 17:16:27 -0400


Sent to CCL by: "Mihaly  Mezei" [mihaly.mezei:+:mssm.edu]
I agree with Dr Pisanty Baruch, suggesting Hartree & Hartree. My thesis advisor, Ferenc Trk, 
told me that the younger Hartee was lucky to have his father toiling over a calculator machine to 
perform the needed numerical calculations. 

Mihaly Mezei
Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai
Voice: (212) 659-5475. Fax: (212) 849-2456
WWW (MSSM home): http://icahn.mssm.edu/profiles/mihaly-mezei
WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei


From owner-chemistry@ccl.net Fri Apr 20 20:13:00 2018
From: "Salter-Duke, Brian James - brian.james.duke:-:gmail.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry?
Message-Id: <-53253-180419165434-6857-Ns44dxhIS/kWdi1aCpGKCw..server.ccl.net>
X-Original-From: "Salter-Duke, Brian James -" <brian.james.duke|-|gmail.com>
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Fri, 20 Apr 2018 06:54:24 +1000
MIME-Version: 1.0


Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke(!)gmail.com]
I would think many people would say Heitler and London's calculation on H2 and
the first, at least quantum chemistry, calculation on a molecule.

On Thu, Apr 19, 2018 at 08:57:09AM +0200, 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
> ----------------------------------------------------------------------> 

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke:+:monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia


From owner-chemistry@ccl.net Fri Apr 20 20:48:00 2018
From: "Dorine Vidal dvidal++chemcomp.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Announcement: CCG webinars - MOE 2018.01 Overview
Message-Id: <-53254-180420172148-3836-ftt05wRCgZlsCLnZiESSCQ|server.ccl.net>
X-Original-From: Dorine Vidal <dvidal[a]chemcomp.com>
Content-Type: multipart/mixed; boundary="f4f5e80d253c2d3811056a4e467e"
Date: Fri, 20 Apr 2018 17:21:39 -0400
MIME-Version: 1.0


Sent to CCL by: Dorine Vidal [dvidal- -chemcomp.com]
--f4f5e80d253c2d3811056a4e467e
Content-Type: multipart/alternative; boundary="f4f5e80d253c2d380d056a4e467c"

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Hello,

We have 2 webinars coming up covering the new features of the new release
of our software.

I have attached a short announcement in html.

Could you please post it on your website?

Many thanks in advance!

Cheers,

Dorine Vidal

Marketing Communications Manager

Chemical Computing Group | chemcomp.com

mailto:dvidal|chemcomp.com <dvidal|chemcomp.com> | + 1 (514) 393-1055

------------------------------

Chemical Computing Group | www.chemcomp.com | 910-1010 Sherbrooke W.,
Montreal QC H3A 2R7, Canada | +1 514 393 1055
Manage Communications: www.chemcomp.com/Manage_Subscription.htm

--=20
Chemical Computing Group | www.chemcomp.com <http://www.chemcomp.com>=C2=A0=
|=20
910-1010 Sherbrooke W., Montreal QC H3A 2R7, Canada |=C2=A0+1 514 393 1055

Manage Communications:=C2=A0www.chemcomp.com/Manage_Subscription.htm=20
<http://www.chemcomp.com/Manage_Subscription.htm>

--f4f5e80d253c2d380d056a4e467c
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Hello,<div><br></div><div><font color=3D"#222222"><span style=3D"font-size:=
14px">We have 2 webinars coming up covering the new features of the new rel=
ease of our software.</span></font><br><p class=3D"MsoNormal" style=3D"colo=
r:rgb(34,34,34);font-size:14px">I have attached a short announcement in htm=
l.<u></u><u></u></p><p class=3D"MsoNormal" style=3D"color:rgb(34,34,34);fon=
t-size:14px">Could you please post it on your website?<u></u><u></u></p><p =
class=3D"MsoNormal" style=3D"color:rgb(34,34,34);font-size:14px">Many thank=
s in advance!<u></u><u></u></p><p class=3D"MsoNormal" style=3D"color:rgb(34=
,34,34);font-size:14px">Cheers,</p><div lang=3D"EN-US" link=3D"#0563C1" vli=
nk=3D"#954F72"><p><u></u></p><p>Dorine Vidal<u></u><u></u></p><p>Marketing =
Communications Manager<u></u><u></u></p><p>Chemical Computing Group | <a hr=
ef=3D"http://chemcomp.com" target=3D"_blank">chemcomp.com</a><u></u><u></u>=
</p><p><a href=3D"mailto:dvidal|chemcomp.com" target=3D"_blank">mailto:dvid=
al|chemcomp.com</a> | + 1 (514) 393-1055=C2=A0</p><p class=3D"MsoNormal"><u=
></u></p><div class=3D"MsoNormal" align=3D"center" style=3D"text-align:cent=
er"><hr size=3D"2" width=3D"100%" align=3D"center"></div><p class=3D"MsoNor=
mal"><span style=3D"font-size:7.5pt;font-family:&quot;Arial&quot;,sans-seri=
f;color:gray;background:white">Chemical Computing Group | <a href=3D"http:/=
/www.chemcomp.com" target=3D"_blank">www.chemcomp.com</a>=C2=A0| 910-1010 S=
herbrooke W., Montreal QC H3A 2R7, Canada |=C2=A0+1 514 393 1055<br>Manage =
Communications:=C2=A0<a href=3D"http://www.chemcomp.com/Manage_Subscription=
.htm" target=3D"_blank">www.chemcomp.<wbr>com/Manage_Subscription.htm</a></=
span><u></u><u></u></p></div><br></div>

<br>
<font color=3D"gray" size=3D"1" face=3D"Arial"><span style=3D"font-style:no=
rmal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:=
0px;text-transform:none;white-space:normal;word-spacing:0px;background-colo=
r:rgb(255,255,255);font-size:7.5pt"></span></font><hr><font color=3D"gray" =
size=3D"1" face=3D"Arial"><span style=3D"font-style:normal;font-weight:norm=
al;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:no=
ne;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);fo=
nt-size:7.5pt">Chemical Computing Group |<span> </span><a href=3D"http://ww=
w.chemcomp.com" target=3D"_blank">www.chemcomp.com</a><span>=C2=A0</span>| =
910-1010 Sherbrooke W., Montreal QC H3A 2R7, Canada |<span>=C2=A0</span><a =
value=3D"+15143931055">+1 514 393 1055</a><br>Manage Communications</span><=
span style=3D"font-style:normal;font-weight:normal;letter-spacing:normal;te=
xt-align:start;text-indent:0px;text-transform:none;white-space:normal;word-=
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n style=3D"font-style:normal;font-weight:normal;letter-spacing:normal;text-=
align:start;text-indent:0px;text-transform:none;white-space:normal;word-spa=
cing:0px;background-color:rgb(255,255,255);font-size:7.5pt"><span>=C2=A0</s=
pan><a href=3D"http://www.chemcomp.com/Manage_Subscription.htm" target=3D"_=
blank">www.chemcomp.<wbr>com/Manage_Subscription.htm</a></span></font>
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From owner-chemistry@ccl.net Fri Apr 20 21:23:00 2018
From: "Andrew Dalke dalke^_^dalkescientific.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: 100 years of computational chemistry?
Message-Id: <-53255-180420184817-16881-w1Mf3llePDy3lQovPh2Q+A|server.ccl.net>
X-Original-From: Andrew Dalke <dalke|a|dalkescientific.com>
Content-Transfer-Encoding: 8bit
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Date: Sat, 21 Apr 2018 00:48:00 +0200
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Sent to CCL by: Andrew Dalke [dalke~~dalkescientific.com]
On Apr 20, 2018, at 04:44, Alexandre Hocquet alexandre.hocquet=-=univ-lorraine.fr <owner-chemistry^_^ccl.net> wrote:
> 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"

I second that recommendation, and will quote some of the more relevant parts here.

Starting on page 7, "Quantum chemists had long felt a need for high-powered computational devices. As early as the 1930s they had employed assistants using mechanical calculators to attempt to grind out numerical solutions to the extremely complex mathematical puzzles that arose from quantum mechanical theory."

This may have been the Hartree work that Dr. Alejandro Pisanty Baruch mentioned from "Neither Physics nor Chemistry" by Kostas Gavroglu and Ana Simoes, but I don't have access to that book. I will be requesting it from ILL!

Bolcer and Hermann then mention W. C. Scherr's ab initial work for N₂ in 1955 which took two years of work with desk calculators and the help of two assistants.

"During 1955-1956, Bernard Ransil ... has used a digital computer (the SEAC) .. to develop a program for computing the open-shell LCAO-MO-SCF wavefunctions on the H₃ radical".

BTW, that same SEAC computer was also the first computer used for substructure search, in the Science paper by Ray and Kirsch. See also https://link.springer.com/chapter/10.1007%2F978-3-642-61320-3_25 , "The Diatomic Molecule Project at LMSS, 1956–1966: Broken Bottlenecks", for the continuation of that work.

Perhaps this counts as the start of *computer-based* computational chemistry?

"... molecular dynamics, was developed in 1957 by B. J. Alder and T. E. Wainwright, working at the University of California Radiation Laboratory"

"In the early 1960s, the Pentagon was funding not only computational chemical research but also the modest but important frameworks for communication being developed by the computational chemists. ... Money from the military supported ... the Quantum Chemistry Program Exchange (QCPE). The idea for the QCPE was suggested in 1962 by Harrison Shull, and the exchange was begun in 1963 at Indiana University by quantum chemists Keith Hall and Frank Prosser."

"Financial support for QCPE's $25,000 annual budget came from the Air Force Office of Scientific Research until June 30, 1970, when support was terminated as a result of the Mansfield Amendment ..."

(By now I'm at page 41)

"... theoretical chemists in the early 1970s attached themselves to the idea of a national center for computational chemistry. ... However, the center, which eventually came to be referred to as the National Resource for Computation in Chemistry (NRCC), had, as Lykos aptly described it, "a long gestation and a short life."

It goes into some of the background, starting in 1965, which lead up to the NRCC. I'll stop quoting snippets, and instead jump to the earliest reference to "computational chemistry" on pubs.acs.org, from 1974, https://pubs.acs.org/doi/pdf/10.1021/cen-v052n025.p024 : 

  A national center for computation in chemistry has progressed
  another step toward reality. In a two-day workshop at Argonne
  National Laboratory, 75 chemists and computer scientists assessed
  current and proposed research involving computational chemistry,
  considered a recently issued National Academy of Sciences-National
  Research Council report on a proposed center (C&EN, April 15, page
  4), and drew up recommendations for writing a proposal to launch the
  center.

This is the "ANL-AUA workshop on planning for a national center for computational chemistry, Argonne, Illinois, USA, 7 Jun 1974"

Dr. Alejandro Pisanty Baruch apisan*unam.mx <owner-chemistry^_^ccl.net> wrote:
> 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. 


Bolcer and Hermann say that what became the NRCC started as a 1970 call for a national center for quantum chemistry, then when initial proposals for funding were rebuffed, the scope "was broadened to include computer applications in all of chemistry".


On Apr 19, 2018, at 21:10, Boyd, Donald B. dboyd{=}iupui.edu <owner-chemistry^_^ccl.net> wrote:
> 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.

I find it difficult to reconcile their viewpoint with the references to pre-1980 computational chemistry I gave above. While the journal may have firmly established this niche, computational chemistry seems to have been founded before then. Consider that in 1978 there was a C&EN piece at https://pubs.acs.org/doi/10.1021/cen-v056n032.p105 saying:

  "The American Federation of Information Processing Societies (AFIPS)
  is starting a quarterly publication, The Annals of the History of
  Computing.  The first issue is scheduled to appear in Jaunary
  1979. AFIPS is interested in receiving contributions on the history
  of computational chemistry. (The guidelines specify that an
  identifiable root of an important computer-related activity must
  date back at least 15 years.)"

Not bad for a field that wouldn't be founded for another year or two. :)

(BTW, the only Annals of the History of Computing article which references "computational chemistry" is from last year, at https://ieeexplore.ieee.org/document/8268025/ , titled '"Only the Initiates Will Have the Secrets Revealed": Computational Chemists and the Openness of Scientific Software'. It uses the phrase 'emerged in the 1980s', which I think is a better description than "founded in 1980". The paper analyzes two flame wars on CCL; I would like it if someone can send me a copy.)

There are a handful of other articles, pre-1980, which mention computational chemistry, including https://pubs.acs.org/doi/10.1021/bk-1978-0086.ch016 from 1978:

  "The advent of third generation digital computer hardware together
  with recent advances in computational chemistry based on molecular
  quantum mechanics and statistical mechanics combine to make the
  structure of molecular liquids accessible to theoretical study at
  new levels of rigor via computer simulation. There is presently
  broad based research activity in this area from quite diverse points
  of view in physics and chemistry."

 
  


On Apr 20, 2018, at 09:35, Michel Petitjean petitjean.chiral=gmail.com <owner-chemistry^_^ccl.net> wrote:
> JCIM already existed as JCICS (Journal of Chemical Information and
> Computer Sciences) in 1975-2004, which itself was the continuation of
> JCD (Journal of Chemical Documentation) in 1961-1974.
> Herman Skolnik was the first Editor in 1961.

That branch of (loosely speaking) "computational chemistry" comes out of work related to the entry, organization, and correlation of chemical data using first mechanical devices and then computers.

I regard it as starting during World War II, though the publications didn't appear until after the end of the war.

Some examples of the early literature are:
  Frear, "Punch Cards In Correlation Studies" (1945) 
  Cox, Bailey and Casey, "Punch Cards for a Chemical Bibliography" (1945)

The Journal of Chemical Education published some of the early punched card papers. Similar publications also were in a number of other journals, including American Documentation, before JCD started.

The above review by Bolcer and Hermann mention some of the punched card work in passing.


On Apr 20, 2018, at 08:41, Norrby, Per-Ola Per-Ola.Norrby(-)astrazeneca.com <owner-chemistry^_^ccl.net> wrote:
> The origins of the term Computational Chemistry was researched by Kenny Lipkowitz a while back, but I've been unable to locate the article again, it was some kind of festschrift honoring Norman L. Allinger. If I remember correctly, the term was coined by Schleyer at a conference in 1966, when discussing the works of Allinger, to describe it as distinct from the mother field, theoretical chemistry

I would be interested in that article if you can find it. http://comporgchem.com/blog/?cat=17 says:

  In fact, Schleyer considers this to be his greatest contribution to
  science – demonstrating by his own example the importance of
  computational chemistry towards solving relevant chemical
  problems. He cites his role in helping to establish the Journal of
  Computational Chemistry in both giving name to the discipline and
  stature to its practitioners.

I haven't found a use of the phrase "computational chemistry" antedating 1974, but I've only been looking this evening.


For what it's worth, and to give an idea of what it was like in the 1960s, the book "Computer Programming For Chemists" by Kenneth B. Wiberg (1965) is an introduction to programming for chemists. It covers a range of topics, including listings for two FORTRAN programs for "molecular orbital type calculations". Quoting from page 215:

  The first is a sample Hückel molecular orbital program, and is shown
  here to illustrate how one may program a computer to take a minimum of
  input information and produce a fairly complete set of output.

The example is shown reading in a connection list for perylene. The output is the eigenvalues and eigenvectors, the total π-energy, the π-delocalization energy, and charge densities and bond orders. (Along with many caveats and warnings.)

Quoting now from from page 225:

    The second molecular orbital program is based on the method
  developed by Pople³ which includes electronic repulsion. The program
  was written by Professor H. J. Dauben. ...
    The program first calculates the interatomic distances based
  on the input atomic coordinates. It then selects those distances which
  correspond to π-bonding (1.30-1.50Å) and sets up the Hückel-MO matrix.

³ J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953); 50, 901 (1954), J Phys. Chem. 61, 6 (1957)

It diagonalizes the matrix, evaluates the electron repulsion matrix, computes the π-electronic energy using Pople's formulas, diagonalizes the Pople F matrix, reevaluates the bond order-charge density matrix using the eigenvectors of the F matrix, and iterates as many times as requested. It's only 4 pages long, though this excludes a few library functions.

The only person I could find to fit the name "H. J. Dauben" is Hyp J. Dauben, of the University of Washington.

Cheers,

				Andrew
				dalke^_^dalkescientific.com