CCL: Unsolved Problems
- From: "Demetra Dimetrodon"
<dpfiz===hotmail.com>
- Subject: CCL: Unsolved Problems
- Date: Fri, 25 Jul 2014 04:20:38 -0400
Sent to CCL by: "Demetra Dimetrodon" [dpfiz^^hotmail.com]
Totally true. For example, the LCAO approximation. What is the mechanism for
spins flipping upon the formation of a covalent bond, for example in O_2
formation?
> "Cina Foroutan-Nejad canyslopus^^^yahoo.co.uk" wrote:
>
> Sent to CCL by: Cina Foroutan-Nejad [canyslopus ~ yahoo.co.uk]
> ---908983334-322261903-1406239871=:51892
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>
> The biggest unsolved problem of computational chemistry is "chemical
bond".=
> If one looks at the list of bond theories will realize how critical it
is.=
> So many debates and finally nothing acceptable for all. This is in fact a
=
> part of a deeper question: "is chemistry reducible to physics?".
How to def=
> ine chemical concepts in the context of physics. Chemical bond,
aromaticity=
> , alpha effect, etc. It looks so old-fashioned but I think it looks
old-fas=
> hioned because people are tired of endless discussions.=0A=0ACiao,=0ACina=
>
=0A=0A---------------------------------------------------------------------=
> ------------=0ACina Foroutan-Nejad, PhD=0ANational Center for Biomolecular
=
> Research,=0AMasaryk University, Brno,=0ACzech Republic=0Ahttps://muni.acade=
> mia.edu/CinaForoutanNejad=0A=0A=0A=0AOn Thursday, 24 July 2014, 23:44, Joe
=
> Leonard jleonard42 : gmail.com <owner-chemistry[A]ccl.net> wrote:=0A
=0A=0A=
> =0AHmm... =A0How about:=0A=0A- A (docking) scoring function that actually
w=
> orked - was predictive, extensible and reproducible=0A- A force field that
=
> worked well for both large and small molecules (separately and in
combinati=
> on)=0A=0AAre these on the level of string theory? =A0No. =A0But there's
rea=
> l, concrete problems facing industrial (and some academic) researchers
that=
> should be addressed. =A0There are others, but this should get things
start=
> ed.=0A=0AJoe=0A=0A=0AOn Jul 24, 2014, at 3:28 PM, Sebastian Kozuch
seb.kozu=
> ch:gmail.com <owner-chemistry{=3D}ccl.net> wrote:=0A=0A=0A>Sent to
CCL by: =
> "Sebastian =A0Kozuch" [seb.kozuch|a|gmail.com]=0A>Dear CCL
users,=0A>Except=
> for some bashing to a particular computational chemistry journal, in the
l=
> ast months we have been slow on controversial and/or philosophical
question=
> s (it feels like the double blind reviewing and the patriarchalization of
c=
> onferences debates happened ages ago).=0A>So here is a question. It draw
my=
> attention that there are lists of unsolved problems on several topics
(en.=
> wikipedia.org/wiki/List_of_unsolved_problems), including chemistry.
=0A>=0A=
> >What would be a List of Unsolved Problems in Theoretical and
Computational=
> Chemistry?=0A>=0A>(Please dont say something obvious like solving
the rela=
> tivistic full CI of a
protein.)=0A>=0A>Best,=0A>Sebastian=0A>=0A>=0A>=0A>-=
> =3D This is automatically added to each message by the mailing script =3D-=
> =0A>To recover the email address of the author of the message, please
chang=
> e=0A>the strange characters on the top line to the {=3D} sign. You can
also=
> =0A=0A>=0A>E-mail to =
> subscribers: CHEMISTRY{=3D}ccl.net or use:=0A>=A0=A0=A0=A0=A0http://www.ccl=
> .net/cgi-bin/ccl/send_ccl_message=0A>=0A>E-mail to administrators:
CHEMISTR=
> Y-REQUEST{=3D}ccl.net or use=0A>=A0=A0=A0=A0=A0http://www.ccl.net/cgi-bin/c=
> cl/send_ccl_message=0A>=0A>=A0=A0=A0=A0=A0http://www.ccl.net/chemistry/sub_=
> unsub.shtml=0A>=0A=
> =0A>=0A=0A>Conferences: http://server.ccl.net=
> /chemistry/announcements/conferences/=0A>=0A>Search Messages: http://www.cc=
> l.net/chemistry/searchccl/index.shtml=0A>=0A>If your mail bounces
> from CC=
> L with 5.7.1 error, check:=0A>=A0=A0=A0=A0=A0http://www.ccl.net/spammers.tx=
> t=0A>=0A=0A>=0A>=
> =0A>=0A=0A--=0AHow self-centered do you have to be to=A0tell yourself
that =
> someone=A0else's rights aren't real, but yours are?
> ---908983334-322261903-1406239871=:51892
> Content-Type: text/html; charset=iso-8859-1
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>
> <html><body><div style=3D"color:#000;
background-color:#fff; font-family:He=
> lveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande,
Sans-Serif;fo=
> nt-size:10pt"><div class=3D""
style=3D"">The biggest unsolved problem of co=
> mputational chemistry is "chemical bond". If one looks at the
list of bond =
> theories will realize how critical it is. So many debates and finally
nothi=
> ng acceptable for all. This is in fact a part of a deeper question:
"is che=
> mistry reducible to physics?". How to define chemical concepts in the
conte=
> xt of physics. Chemical bond, aromaticity, alpha effect, etc. It looks so
o=
> ld-fashioned but I think it looks old-fashioned because people are tired
of=
> endless discussions.</div><div class=3D""
style=3D""><br class=3D"" style=
> =3D""></div><div style=3D"color: rgb(0, 0, 0);
font-size: 13px; font-family=
> : HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-=
> serif; font-style: normal; background-color: transparent;"
class=3D"">Ciao,=
> </div><div
> style=3D"color: rgb(0, 0, 0); font-size: 13px; font-family:
HelveticaNeue,=
> 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;
font-styl=
> e: normal; background-color: transparent;"
class=3D"">Cina</div><div style=
> =3D"color: rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue,
'Helv=
> etica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style:
nor=
> mal; background-color: transparent;" class=3D""><br
class=3D"" style=3D""><=
> /div><div style=3D"color: rgb(0, 0, 0); font-size: 13px;
font-family: Helve=
> ticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;
=
> font-style: normal; background-color: transparent;"
class=3D"">------------=
>
---------------------------------------------------------------------</div>=
> <div style=3D"color: rgb(0, 0, 0); font-size: 13px; font-family:
HelveticaN=
> eue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;
font-=
> style: normal; background-color: transparent;"
class=3D"">Cina Foroutan-Nej=
> ad,
> PhD</div><div style=3D"color: rgb(0, 0, 0); font-size: 13px;
font-family: =
> HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-se=
> rif; font-style: normal; background-color: transparent;"
class=3D"">Nationa=
> l Center for Biomolecular Research,</div><div style=3D"color:
rgb(0, 0, 0);=
> font-size: 13px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica,
=
> Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color:
t=
> ransparent;" class=3D"">Masaryk University,
Brno,</div><div style=3D"color:=
> rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue, 'Helvetica
Neue=
> ', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal;
backg=
> round-color: transparent;" class=3D"">Czech
Republic</div><div style=3D"bac=
> kground-color: transparent;" class=3D"">https://muni.academia.edu/CinaForou=
> tanNejad<br class=3D"" style=3D""></div>
<div class=3D"qtdSeparateBR"><br><=
> br></div><div class=3D"yahoo_quoted"
style=3D"display: block;"> <div style=
> =3D"font-family:
> HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande,
Sans-Serif=
> ; font-size: 10pt;" class=3D""> <div
style=3D"font-family: HelveticaNeue, H=
> elvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size:
12pt=
> ;" class=3D""> <div dir=3D"ltr"
class=3D"" style=3D""> <font size=3D"2" fac=
> e=3D"Arial" class=3D"" style=3D""> On
Thursday, 24 July 2014, 23:44, Joe Le=
> onard jleonard42 : gmail.com <owner-chemistry[A]ccl.net>
wrote:<br clas=
> s=3D"" style=3D""> </font> </div>
<br class=3D"" style=3D""><br class=3D""=
> style=3D""> <div class=3D""
style=3D""><div id=3D"yiv6222846487" class=3D"=
> " style=3D""><div class=3D""
style=3D"">Hmm... How about:<div class=
> =3D"" style=3D""><br class=3D""
style=3D""></div><div class=3D""
style=3D""=
> >- A (docking) scoring function that actually worked - was predictive,
exte=
> nsible and reproducible</div><div class=3D""
style=3D"">- A force field tha=
> t worked well for both large and small molecules (separately and in
combina=
> tion)</div><div class=3D""
style=3D""><br class=3D""
> style=3D""></div><div class=3D""
style=3D"">Are these on the level of stri=
> ng theory? No. But there's real, concrete problems
facing indus=
> trial (and some academic) researchers that should be addressed.
There=
> are others, but this should get things started.</div><div
class=3D"" style=
> =3D""><br class=3D""
style=3D""></div><div class=3D""
style=3D"">Joe</div><=
> div class=3D"" style=3D""><br
class=3D"" style=3D""><div class=3D"" style=
> =3D""><div class=3D"" style=3D"">On
Jul 24, 2014, at 3:28 PM, Sebastian Koz=
> uch seb.kozuch:gmail.com <<a rel=3D"nofollow"
ymailto=3D"mailto:owner-ch=
> emistry{=3D}ccl.net" target=3D"_blank" href=3D"mailto:owner-chemistry{=3D}c=
> cl.net" class=3D""
style=3D"">owner-chemistry{=3D}ccl.net</a>>
wrote:</d=
> iv><br class=3D"" style=3D""><blockquote
type=3D"cite" class=3D"" style=3D"=
> "><br class=3D"" style=3D"">Sent to CCL
by: "Sebastian Kozuch" [seb.k=
> ozuch|a|<a rel=3D"nofollow" target=3D"_blank"
href=3D"http://gmail.com/"; cl=
> ass=3D"" style=3D"">gmail.com</a>]<br
class=3D"" style=3D"">Dear CCL
> users,<br class=3D"" style=3D"">Except for some
bashing to a particular co=
> mputational chemistry journal, in the last months we have been slow on
cont=
> roversial and/or philosophical questions (it feels like the double blind
re=
> viewing and the patriarchalization of conferences debates happened ages
ago=
> ).<br class=3D"" style=3D"">So here is a
question. It draw my attention tha=
> t there are lists of unsolved problems on several topics (<a
rel=3D"nofollo=
> w" target=3D"_blank" href=3D"http://en.wikipedia.org/wiki/List_of_unsolved_=
> problems" class=3D""
style=3D"">en.wikipedia.org/wiki/List_of_unsolved_prob=
> lems</a>), including chemistry. <br class=3D""
style=3D""><br class=3D"" st=
> yle=3D"">What would be a List of Unsolved Problems in
Theoretical and Compu=
> tational Chemistry?<br class=3D""
style=3D""><br class=3D""
style=3D"">(Ple=
> ase dont say something obvious like solving the relativistic full CI of a
p=
> rotein.)<br class=3D"" style=3D""><br
class=3D"" style=3D"">Best,<br class=
> =3D"" style=3D"">Sebastian<br
class=3D""
> style=3D""><br class=3D""
style=3D""><br class=3D""
style=3D""><br class=
> =3D"" style=3D"">-=3D This is automatically added to
each message by the ma=
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> style=3D""><br class=3D""
style=3D""></blockquote></div><br
class=3D"" sty=
> le=3D""><div class=3D""
style=3D"">=0A<div style=3D"text-indent:0px;word-wr=
> ap:break-word;" class=3D""><div
style=3D"text-indent:0px;word-wrap:break-wo=
> rd;" class=3D"">--<br class=3D""
style=3D"">How self-centered do you have t=
> o be to tell yourself that someone else's rights aren't
real, but=
> yours are?<br class=3D"" style=3D""><br
class=3D"" style=3D""><br class=3D=
> ""
style=3D""></div></div>=0A=0A</div>=0A<br
class=3D"" style=3D""></div></=
> div></div><br class=3D""
style=3D""><br class=3D""
style=3D""></div> </div=
> > </div> </div> </div></body></html>
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>