From owner-chemistry@ccl.net Sat Apr 21 14:06:00 2018 From: "Jens Spanget-Larsen spanget===ruc.dk" To: CCL Subject: CCL: SV: 100 years of computational chemistry? Message-Id: <-53256-180421125835-23433-lh9FDXCUFRGoU9H75lzgPA*_*server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_" Date: Sat, 21 Apr 2018 16:58:24 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget||ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear CCL: Probably the first accurate quantum chemical calculation on a system with a= covalent chemical bond was performed by the =D8jvind Burrau in 1926-27, a = Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated t= he dihydrogen molecular cation; he computed the binding energy, the potenti= al energy curve, and produced a graph of the molecular orbital wave functio= n. The results were briefly announced in November 1926 in 'Die Naturwissens= chaften', the full paper was published next year in 'Det Kgl. Danske Videns= kabernes Selskab. Mathematisk-fysiske Meddelelser': =D8. Burrau (1927): "Berechnung des Energiewertes des Wasserstoffmolekel-Io= ns (H2+) im Normalzustand=94, Die Naturwissenschaften 16-17 (Zuschrift, 22.= November 1926). =D8. Burrau (1927): =94Berechnung des Energiewertes des Wasserstoffmolekel-= Ions (H2+) im Normalzustand=94, Det Kgl. Danske Videnskabernes Selskab. Mat= hematisk-fysiske Meddelelser 7, 1-18. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget#%#ruc.dk DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk#%#ccl.net [owner-chemistry+spanget= =3D=3Druc.dk#%#ccl.net] på vegne af Salter-Duke, Brian James br= ian.james.duke:-:gmail.com [owner-chemistry#%#ccl.net] Sendt: 19. april 2018 22:54 Til: Jens Spanget-Larsen Emne: CCL: 100 years of computational chemistry? Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke(!)gma= il.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 gsa= stre^_^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 -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_ Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear CCL:

 

Probably the first accurate quantu= m chemical calculation on a system with a covalent chemical bond was perfor= med by the =D8jvind Burrau in 1926-27, a Dane working at Niels Bohr's insti= tute in Copenhagen. Burrau investigated the dihydrogen molecular cation; he computed the binding energy, the poten= tial energy curve, and produced a graph of the molecular orbital wave funct= ion. The results were briefly announced in November 1926 in 'Die Naturwisse= nschaften', the full paper was published next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske = Meddelelser':

 

=D8. Burrau (1927): "Berechnu= ng des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand= =94, Die Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).

 

=D8. Burrau (1927): =94Berechnung = des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand=94= , Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7= , 1-18.

 

Yours, Jens >--< 

 

  ---------------------------= ---------------------------
  JENS SPANGET-LARSEN        Office= :       +45 4674 2710
  Dept. of Science        &nbs= p;  Fax:          +45= 4674 3011
  Roskilde University        Mobile= :       +45 2320 6246
  P.O.Box 260         &nb= sp;      E-Mail:      spanget#%#ruc.dk
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk#%#ccl.net [owner-chemistry+s= panget=3D=3Druc.dk#%#ccl.net] p&#229; vegne af Salter-Duke, Brian James -= id#4gs- brian.james.duke:-:gmail.com [owner-chemistry#%#ccl.net]
Sendt: 19. april 2018 22:54
Til: Jens Spanget-Larsen
Emne: CCL: 100 years of computational chemistry?

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/g= roup/person)
>    of computational chemistry?
>    Have we already celebrated 100 years?
>
>    Thanks
>
>    Best regards
>    German
>
> ----------------------------------------------------------------------=
> German Sastre         &nb= sp;            =         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)     F= ax: +34-96-387-7809
> ----------------------------------------------------------------------= >

--
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke^-= ^monash.edu
            &nb= sp;       Adjunct Associate Professor
            Monash I= nstitute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052= , Australia



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--_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_-- From owner-chemistry@ccl.net Sat Apr 21 16:48:00 2018 From: "Domenico Quartarolo domenico.quartarolo*_*gmail.com" To: CCL Subject: CCL: SV: 100 years of computational chemistry? Message-Id: <-53257-180421161800-9457-39RcO7Qaoy55e1JU07SZog|server.ccl.net> X-Original-From: Domenico Quartarolo Content-Type: multipart/alternative; boundary="000000000000e97d5a056a617f8e" Date: Sat, 21 Apr 2018 22:17:53 +0200 MIME-Version: 1.0 Sent to CCL by: Domenico Quartarolo [domenico.quartarolo+/-gmail.com] --000000000000e97d5a056a617f8e Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Jens, does there exist the english version of Burrau's article? Best regards Domenico 2018-04-21 18:58 GMT+02:00 Jens Spanget-Larsen spanget=3D=3D=3Druc.dk < owner-chemistry]*[ccl.net>: > Dear CCL: > > > > Probably the first accurate quantum chemical calculation on a system with > a covalent chemical bond was performed by the =C3=98jvind Burrau in 1926-= 27, a > Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated > the dihydrogen molecular cation; he computed the binding energy, the > potential energy curve, and produced a graph of the molecular orbital wav= e > function. The results were briefly announced in November 1926 in 'Die > Naturwissenschaften', the full paper was published next year in 'Det Kgl. > Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser': > > > > =C3=98. Burrau (1927): "Berechnung des Energiewertes des > Wasserstoffmolekel-Ions (H2+) im Normalzustand=E2=80=9D, Die Naturwissens= chaften > 16-17 (Zuschrift, 22. November 1926). > > > > =C3=98. Burrau (1927): =E2=80=9DBerechnung des Energiewertes des > Wasserstoffmolekel-Ions (H2+) im Normalzustand=E2=80=9D, Det Kgl. Danske > Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18. > > > > Yours, Jens >--< > > > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science Fax: +45 4674 3011 > Roskilde University Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget:+:ruc.dk :+:ruc.dk> > DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget > ------------------------------------------------------ > ________________________________________ > Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net > [owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net] på vegne af Salter-D= uke, > Brian James brian.james.duke:-:gmail.com [owner-chemistry:+:ccl.net] > Sendt: 19. april 2018 22:54 > Til: Jens Spanget-Larsen > Emne: CCL: 100 years of computational chemistry? > > 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 H= 2 > 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.e= s > > 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-http:// > www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/ > spammers.txt--_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_ > Content-Type: text/html; charset"Windows-1252" > Content-Transfer-Encoding: quoted-printable > > > > > > > > >

Dear CCL:

>

 

>

Probably the first accurate quan= tum > chemical calculation on a system with a covalent chemical bond was > performed by the =C3=98jvind Burrau in 1926-27, a Dane working at Niels B= ohr's > institute in Copenhagen. Burrau investigated > the dihydrogen molecular cation; he computed the binding energy, the > potential energy curve, and produced a graph of the molecular orbital wav= e > function. The results were briefly announced in November 1926 in 'Die > Naturwissenschaften', the full paper was published > next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysisk= e > Meddelelser':

>

 

>

=C3=98. Burrau (1927): "Ber= echnung > des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand= =E2=80=9D, > Die Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).

>

 

>

=C3=98. Burrau (1927): =E2=80=9D= Berechnung des > Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand=E2= =80=9D, Det > Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, > 1-18.

>

 

>

Yours, Jens >--<  >

>

 

>

  -------------------------= ----- > ------------------------
>   JENS SPANGET-LARSEN        > Office:       +45 4674 2710
>   Dept. of Science        &n= bsp;  > Fax:          +45 4674 > 3011
>   Roskilde University        > Mobile:       +45 2320 6246
>   P.O.Box 260         & > nbsp;      E-Mail:      > spanget:+:ruc.dk
>   DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
>   ------------------------------------------------------
> ________________________________________
> Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net > [owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net] p&#229; vegne af > Salter-Duke, Brian James brian.james.duke:-:gmail.com > [owner-chemistry:+:ccl.net]
> Sendt: 19. april 2018 22:54
> Til: Jens Spanget-Larsen
> Emne: CCL: 100 years of computational chemistry?
>
> 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 H= 2 > 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   & > nbsp;        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
>
>
>
> -=3D This is automatically added to each message by the mailing script > =3D- > >       http://www.ccl.net/cgi-bin/ > ccl/send_ccl_message
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>
> Subscribe/Unsubscribe:
>      
> >
> Job: http://www.ccl.net/jobs > > >      
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> RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

> > > --000000000000e97d5a056a617f8e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Jens,
does there exist the english versi= on of Burrau's article?
Best regards
Domenico

2018-04-21 18:5= 8 GMT+02:00 Jens Spanget-Larsen spanget=3D=3D=3Dr= uc.dk <owner-chemistry]*[ccl.net>:
Dear CCL:



Probably the first accurate quantum chemical calculation on a system with a= covalent chemical bond was performed by the =C3=98jvind Burrau in 1926-27,= a Dane working at Niels Bohr's institute in Copenhagen. Burrau investi= gated the dihydrogen molecular cation; he computed the binding energy, the = potential energy curve, and produced a graph of the molecular orbital wave = function. The results were briefly announced in November 1926 in 'Die N= aturwissenschaften', the full paper was published next year in 'Det= Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser':<= br>


=C3=98. Burrau (1927): "Berechnung des Energiewertes des Wasserstoffmo= lekel-Ions (H2+) im Normalzustand=E2=80=9D, Die Naturwissenschaften 16-17 (= Zuschrift, 22. November 1926).



=C3=98. Burrau (1927): =E2=80=9DBerechnung des Energiewertes des Wasserstof= fmolekel-Ions (H2+) im Normalzustand=E2=80=9D, Det Kgl. Danske Videnskabern= es Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.



Yours, Jens >--<



=C2=A0 ------------------------------------------------------
=C2=A0 JENS SPANGET-LARSEN=C2=A0 =C2=A0 =C2=A0 =C2=A0 Office:=C2=A0 =C2=A0 = =C2=A0 =C2=A0+45 4674 2710
=C2=A0 Dept. of Science=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Fax:=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 +45 4674 3011
=C2=A0 Roskilde University=C2=A0 =C2=A0 =C2=A0 =C2=A0 Mobile:=C2=A0 =C2=A0 = =C2=A0 =C2=A0+45 2320 6246
=C2=A0 P.O.Box 260=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 E= -Mail:=C2=A0 =C2=A0 =C2=A0 spanget:+:ruc.dk<mailto:sp= anget:+:ruc.dk>
=C2=A0 DK-4000 Roskilde, Denmark=C2=A0 Web: thiele.ruc.dk/~spanget<= br> =C2=A0 ------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net [owner-chemistry+spanget= =3D=3Druc.dk:+:ccl.net] p&#229; vegne af Salter-Duke, Brian James=C2=A0 b= rian.james.duke:-:gmail.com [owner-chemistry:+:ccl.net]
Sendt: 19. april 2018 22:54
Til: Jens Spanget-Larsen
Emne: CCL: 100 years of computational chemistry?

Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke(!)<= a href=3D"http://gmail.com" rel=3D"noreferrer" target=3D"_blank">gmail.com<= /a>]
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 gsa= stre^_^i= tq.upv.es wrote:
>
> Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]
>=C2=A0 =C2=A0 Dear all,
>
>=C2=A0 =C2=A0 What is considered to be the founding (calculation/group/= person)
>=C2=A0 =C2=A0 of computational chemistry?
>=C2=A0 =C2=A0 Have we already celebrated 100 years?
>
>=C2=A0 =C2=A0 Thanks
>
>=C2=A0 =C2=A0 Best regards
>=C2=A0 =C2=A0 German
>
> ------------------------------------------------------------= ----------
> German Sastre=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 http://www.upv.es/~gsastr= e
> Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es<= br> > Universidad Politecnica de Valencia=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 Phone: +34-96-387-9445
> Av. Los Naranjos s/n, 46022 Valencia (Spain)=C2=A0 =C2=A0 =C2=A0Fax: += 34-96-387-7809
> ------------------------------------------------------------= ---------->

--
=C2=A0 =C2=A0Brian Salter-Duke (Brian Duke)=C2=A0 =C2=A0Brian.Salter-Duke^-= ^monash.= edu
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Adjun= ct Associate Professor
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Monash Institute of Pharmaceutica= l Sciences
=C2=A0 =C2=A0 =C2=A0 Monash University Parkville Campus, VIC 3052, Australi= a



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<p><font size=3D"2" face=3D"Courier New">De= ar CCL:</font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">Pr= obably the first accurate quantum chemical calculation on a system with a c= ovalent chemical bond was performed by the =C3=98jvind Burrau in 1926-27, a= Dane working at Niels Bohr's institute in Copenhagen. Burrau investiga= ted
=C2=A0the dihydrogen molecular cation; he computed the binding energy, the = potential energy curve, and produced a graph of the molecular orbital wave = function. The results were briefly announced in November 1926 in 'Die N= aturwissenschaften', the full paper was published
=C2=A0next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk= -fysiske Meddelelser':</font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">= =C3=98. Burrau (1927): &quot;Berechnung des Energiewertes des Wassersto= ffmolekel-Ions (H2&#43;) im Normalzustand=E2=80=9D, Die Naturwissenscha= ften 16-17 (Zuschrift, 22. November 1926).</font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">= =C3=98. Burrau (1927): =E2=80=9DBerechnung des Energiewertes des Wasserstof= fmolekel-Ions (H2&#43;) im Normalzustand=E2=80=9D, Det Kgl. Danske Vide= nskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.</font>&l= t;/p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">Yo= urs, Jens &gt;--&lt;&nbsp; </font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">&a= mp;nbsp; ------------------------------------------------------<br&= gt;
&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp; Office:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<br>
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Fra: owner-chemistry&#43;spanget=3D=3Druc.dk:+:ccl.net [owner-chemistry&a= mp;#43;spanget=3D=3Druc.dk:+:ccl.net] p&amp;#229; vegne af Salter-Duke, B= rian James brian.james.duke:-:gmail.com [owner-chemistry:+:ccl.net]<br= >
Sendt: 19. april 2018 22:54<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: 100 years of computational chemistry?<br>
<br>
Sent to CCL by: &quot;Salter-Duke, Brian James &quot; [brian.james.= duke(!)gm= ail.com]<br>
I would think many people would say Heitler and London's calculation on= H2 and<br>
the first, at least quantum chemistry, calculation on a molecule.<br>=
<br>
On Thu, Apr 19, 2018 at 08:57:09AM &#43;0200, German Ignacio Sastre Nav= arro gsastre^_^itq.upv.es wrote:<br>
&gt;<br>
&gt; Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]<= ;br>
&gt;&nbsp;&nbsp;&nbsp; Dear all,<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; What is considered to be the foundin= g (calculation/group/person)<br>
&gt;&nbsp;&nbsp;&nbsp; of computational chemistry?<br>= ;
&gt;&nbsp;&nbsp;&nbsp; Have we already celebrated 100 years= ?<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; Thanks<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; Best regards<br>
&gt;&nbsp;&nbsp;&nbsp; German<br>
&gt;<br>
&gt; ------------------------------------------------------------<= wbr>----------<br>
&gt; German Sastre&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp; http://www.upv.es/~gsastre<br= >
&gt; Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es<br>
&gt; Universidad Politecnica de Valencia&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp; Phone: &#43;34-96-387-9445<br>
&gt; Av. Los Naranjos s/n, 46022 Valencia (Spain)&nbsp;&nbsp;&a= mp;nbsp;&nbsp; Fax: &#43;34-96-387-7809<br>
&gt; ------------------------------------------------------------<= wbr>----------&gt;<br>
<br>
--<br>
&nbsp;&nbsp; Brian Salter-Duke (Brian Duke)&nbsp;&nbsp; Bri= an.Salter-Duke^-^monash.edu<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Adjunct Associate P= rofessor<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp; Monash Institute of Pharmaceu= tical Sciences<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Monash University Parkvi= lle Campus, VIC 3052, Australia<br>
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--000000000000e97d5a056a617f8e-- From owner-chemistry@ccl.net Sat Apr 21 21:54:01 2018 From: "Salter-Duke, Brian James - brian.james.duke##gmail.com" To: CCL Subject: CCL: SV: 100 years of computational chemistry? Message-Id: <-53258-180421174302-2581-PU/UfwXFMgAAfeuSZ6JeXQ%x%server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sun, 22 Apr 2018 07:42:48 +1000 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke]^[gmail.com] I agree. I had forgotten the dihydrogen molecular cation. I do not think we should count calculations on atoms, leaving them to physics, so Burrau in 1926-27 is the beginning of quantum chemistry and possibly computational chemistry. The fact that the term "computational chemistry" was coined much later is not really relevent. The term now includes quantum chemistry and much else. Indeed the term "quantum chemistry" was coined much later, but I do not know when. Brian Duke On Sat, Apr 21, 2018 at 04:58:24PM +0000, Jens Spanget-Larsen spanget===ruc.dk wrote: > Dear CCL: > > > > Probably the first accurate quantum chemical calculation on a system with a covalent chemical bond was performed by the Řjvind Burrau in 1926-27, a Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated the dihydrogen molecular cation; he computed the binding energy, the potential energy curve, and produced a graph of the molecular orbital wave function. The results were briefly announced in November 1926 in 'Die Naturwissenschaften', the full paper was published next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser': > > > > Ř. Burrau (1927): "Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Die Naturwissenschaften 16-17 (Zuschrift, 22. November 1926). > > > > Ř. Burrau (1927): ”Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18. > > > > Yours, Jens >--< > > > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science Fax: +45 4674 3011 > Roskilde University Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget:+:ruc.dk > DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget > ------------------------------------------------------ > ________________________________________ > Fra: owner-chemistry+spanget==ruc.dk:+:ccl.net [owner-chemistry+spanget==ruc.dk:+:ccl.net] på vegne af Salter-Duke, Brian James brian.james.duke:-:gmail.com [owner-chemistry:+:ccl.net] > Sendt: 19. april 2018 22:54 > Til: Jens Spanget-Larsen > Emne: CCL: 100 years of computational chemistry? > > 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, Australiahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_ > Content-Type: text/html; charset="Windows-1252" > Content-Transfer-Encoding: quoted-printable > > > > > > > > >

Dear CCL:

>

 

>

Probably the first accurate quantum chemical calculation on a system with a covalent chemical bond was performed by the Řjvind Burrau in 1926-27, a Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated > the dihydrogen molecular cation; he computed the binding energy, the potential energy curve, and produced a graph of the molecular orbital wave function. The results were briefly announced in November 1926 in 'Die Naturwissenschaften', the full paper was published > next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser':

>

 

>

Ř. Burrau (1927): "Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Die Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).

>

 

>

Ř. Burrau (1927): ”Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.

>

 

>

Yours, Jens >--< 

>

 

>

  ------------------------------------------------------
>   JENS SPANGET-LARSEN        Office:       +45 4674 2710
>   Dept. of Science           Fax:          +45 4674 3011
>   Roskilde University        Mobile:       +45 2320 6246
>   P.O.Box 260                E-Mail:      spanget:+:ruc.dk
>   DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
>   ------------------------------------------------------
> ________________________________________
> Fra: owner-chemistry+spanget==ruc.dk:+:ccl.net [owner-chemistry+spanget==ruc.dk:+:ccl.net] p&#229; vegne af Salter-Duke, Brian James brian.james.duke:-:gmail.com [owner-chemistry:+:ccl.net]
> Sendt: 19. april 2018 22:54
> Til: Jens Spanget-Larsen
> Emne: CCL: 100 years of computational chemistry?
>
> 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
>
>
> > >      
> >      
>
> Subscribe/Unsubscribe:
>      
> >
> Job: http://www.ccl.net/jobs > > >      
>
> RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

> > -- 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