From owner-chemistry#* at *#ccl.net Sun Apr 22 18:02:00 2018 From: "Jens Spanget-Larsen spanget[A]ruc.dk" To: CCL Subject: CCL: SV: SV: 100 years of computational chemistry? Message-Id: <-53259-180422132325-13621-Rvzsb2Isti43yk1KUovmsA::server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744ED4F87AAMBX2adrucdk_" Date: Sun, 22 Apr 2018 17:23:12 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget###ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744ED4F87AAMBX2adrucdk_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear Domenico, I am sorry, I do not know of any English translation of Burrau's work. His = pioneering contribution was discussed in the contemporary theoretical chemi= stry literature. But he left this field, and that is probably why he is lar= gely forgotten by computational chemists today. Burrau had a brilliant care= er as a geodesist, became head of the Department of Geodesy of Copenhagen U= niversity, and State Geodesist of Denmark. 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] p=E5 vegne af Domenico Quartarolo domenico.quartarolo= *_*gmail.com [owner-chemistry_-_ccl.net] Sendt: 21. april 2018 22:17 Til: Jens Spanget-Larsen Emne: CCL: SV: 100 years of computational chemistry? 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 >: Dear CCL: Probably the first accurate quantum chemical calculation on a system with a= covalent chemical bond was performed by =D8jvind Burrau in 1926-27, a Dane= working at Niels Bohr's institute in Copenhagen. Burrau investigated the d= ihydrogen molecular cation; he computed the binding energy, the potential e= nergy curve, and produced a graph of the molecular orbital wave function. T= he results were briefly announced in November 1926 in 'Die Naturwissenschaf= ten', the full paper was published next year in 'Det Kgl. Danske Videnskabe= rnes 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:+:ruc.dk> DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net [owner-c= hemistry+spanget=3D=3Druc.dk:+:ccl.net] på vegne af Sa= lter-Duke, Brian James brian.james.duke:-:gmail.com [own= er-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 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<= http://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/chemistry= /sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719= D62642F6744ED4F6744MBX2adrucdk_ 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:      :+:ruc.dk">spanget:+:r= uc.dk
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net [own= er-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(!)g= mail.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



-=3D This is automatically added to each message by the mailing script =3D-=       http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age
      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age

Subscribe/Unsubscribe:
     

Job: http://www.ccl.net/jobs      

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions
/

--_000_A94E15A372E6194CA8719D62642F6744ED4F87AAMBX2adrucdk_ Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear Domenico,

 

I am sorry, I do not know of any English translation of Burrau's work. H= is pioneering contribution was discussed in the contemporary theo= retical chemistry literature. But he left this field, and that is probably = why he is largely forgotten by computational chemists today. Burrau had a brilliant career as a geodesist, be= came head of the Department of Geodesy of Copenhagen University, and S= tate Geodesist of Denmark.  

 

Yours,

Jens >--<

       &nb= sp;            =             &nb= sp;            =           

  --= ----------------------------------------------------

  JENS SPANGET-LARSEN   &= nbsp;    Office:       +45= 4674 2710

  Dept. of Science   &nbs= p;       Fax:     &n= bsp;    +45 4674 3011

  Roskilde University   &= nbsp;    Mobile:       +45= 2320 6246

  P.O.Box 260    &nb= sp;           E-Mail:&nbs= p;     spanget_-_ruc.dk=

  DK-4000 Roskilde, Denmark  W= eb: thiele.ruc.dk/~spanget

  --------------------------------------= ----------------

 

Fra: owner-chemistry+spanget=3D=3Druc.= dk_-_ccl.net [owner-chemistry+spanget=3D=3Druc.dk_-_ccl.net] p=E5 vegne af = Domenico Quartarolo domenico.quartarolo*_*gmail.com [owner-chemistry_-_ccl.ne= t]
Sendt: 21. april 2018 22:17
Til: Jens Spanget-Larsen
Emne: CCL: SV: 100 years of computational chemistry?

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-Lars= en 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 =D8jvind Burrau in 1926-27, a Dane= working at Niels Bohr's institute in Copenhagen. Burrau investigated the d= ihydrogen molecular cation; he computed the binding energy, the potential energy curve, and produced a graph of th= e molecular orbital wave function. The results were briefly announced in No= vember 1926 in 'Die Naturwissenschaften', the full paper was published next= year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser':

=D8. Burrau (1927): "Berechnung des Energiewertes des Wasserstoffmolek= el-Ions (H2+) im Normalzustand=94, Die Naturwissenschaften 16-17 (Zusch= rift, 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           Fax:  =         +45 4674 3011
  Roskilde University        Mobile:    =    +45 2320 6246
  P.O.Box 260                E= -Mail:      spanget:+:ruc.dk<mailto:spanget:+:ruc.dk>
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk:+:ccl.net [owner-chemistry&#= 43;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(!)<= 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= 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                &= nbsp;             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: &= #43;34-96-387-7809
> ------------------------------------------------------------= ---------->

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



-=3D This is automatically added to each message by the mailing script =3D-= http://www.ccl.net/cgi-b= in/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsu= b.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA871= 9D62642F6744ED4F6744MBX2adrucdk_
Content-Type
: text/html; charset"Windows-1252"
Content-Transfer-Encoding: quoted-printable

<html dir=3D"ltr">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; c= harset=3DWindows-1252">
<meta name=3D"GENERATOR" content=3D"MSHTML 11.00.9600.188= 38">
<style id=3D"owaParaStyle">P {
        MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</style>
</head>
<body fPStyle=3D"1" ocsi=3D"0">
<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 =D8jvind Burrau in 1926-27, a Da= ne 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 Natur= wissenschaften', the full paper was published
 next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fys= iske 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">= =D8. Burrau (1927): &quot;Berechnung des Energiewertes des Wasserstoffm= olekel-Ions (H2&#43;) im Normalzustand=94, Die Naturwissenschaften 16-1= 7 (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">= =D8. Burrau (1927): =94Berechnung des Energiewertes des Wasserstoffmolekel-= Ions (H2&#43;) im Normalzustand=94, Det Kgl. Danske Videnskabernes Sels= kab. Mathematisk-fysiske Meddelelser 7, 1-18.</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">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>
&nbsp; Dept. of Science&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fax:&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp; &#43;45 4674 3011<br>
&nbsp; Roskilde University&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp; Mobile:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 2320 6246<br>
&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp; E-Mail:&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp; <a href=3D"mailto:spanget:+:ruc.dk">spanget:+:ruc.dk</a>= ;<br>
&nbsp; DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
&nbsp; ------------------------------------------------------<b= r>
________________________________________<br>
Fra: owner-chemistry&#43;spanget=3D=3Druc.dk:+:ccl.net [owner-chemist= ry&#43;spanget=3D=3Druc.dk:+:ccl.net] p&amp;#229; vegne af Salter= -Duke, Brian 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>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-= <br<br<br<br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; http://www.ccl.net/cgi-bin/ccl/send_ccl_message<br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; http://www.ccl.net/cgi-bin/ccl/send_ccl_message<br>
<br>
Subscribe/Unsubscribe:<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<br>
<br<br>
<br>
Job: http://www.ccl.net/jobs<br<br>
<br<br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<br>
<br>
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions</font>/&l= t;/p>
</body>
</html>

--_000_A94E15A372E6194CA8719D62642F6744ED4F87AAMBX2adrucdk_--