From owner-chemistry@ccl.net Fri Jun  1 00:18:01 2012
From: "Bradley K Welch bwelch5|slu.edu" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: C6 dispersion coefficient calculation sources?
Message-Id: <-47019-120601001443-9687-0HbbEr7sVQjcHA47vDmsiQ(-)server.ccl.net>
X-Original-From: "Bradley  K Welch" <bwelch5++slu.edu>
Date: Fri, 1 Jun 2012 00:14:40 -0400


Sent to CCL by: "Bradley  K Welch" [bwelch5**slu.edu]
Dear all, 

We are interested in deriving C6 dispersion coefficients from the -C6/r^6 
function fitted to a set of values. We can get the C6 values from our data 
easily enough but finding the values has been difficult. My question is there a 
paper where a group has looked at a large number of systems and computed C6 
with this function? 


Sincerely,

Bradley Welch
Saint Louis University 
Room 218


From owner-chemistry@ccl.net Fri Jun  1 07:45:00 2012
From: "Jan Jensen jhjensen]^[chem.ku.dk" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: May issue of Computational Chemistry Highlights
Message-Id: <-47020-120601041204-27014-ZlLG8+3i/zkcc2q/4Rt7GQ##server.ccl.net>
X-Original-From: "Jan  Jensen" <jhjensen- -chem.ku.dk>
Date: Fri, 1 Jun 2012 04:12:01 -0400


Sent to CCL by: "Jan  Jensen" [jhjensen^chem.ku.dk]
The May issue of Computational Chemistry Highlights is out.
http://www.compchemhighlights.org/2012_05_01_archive.html

CCH is an overlay journal that identifies the most important papers in computational and theoretical 
chemistry published in the last 1-2 years.  CCH is not affiliated with any publisher: it is a free 
resource run by scientists for scientists.  

Table of content for this issue features contributions from CCH editors Steven Bachrach, Dean 
Tantillo, Dmitri Fedorov, and Jan Jensen:

On the aromatic stabilization of corannulene and coronene
http://www.compchemhighlights.org/2012/05/on-aromatic-stabilization-of.html

Computational Design and Selection of Optimal Organic Photovoltaic Materials
http://www.compchemhighlights.org/2012/05/computational-design-and-selection-of.html

Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method
http://www.compchemhighlights.org/2012/05/energy-decomposition-analysis-in.html

Amino acid-catalyzed aldol and Michael reactions
http://www.compchemhighlights.org/2012/05/amino-acid-catalyzed-aldol-and-michael.html

ROBIA and Dolabriferol
http://www.compchemhighlights.org/2012/05/robia-and-currie-r.html

Quantitative NMR-Derived Interproton Distances Combined with Quantum Mechanical Calculations 
of 13C Chemical Shifts in the Stereochemical Determination of Conicasterol F, a Nuclear Receptor 
Ligand from Theonella swinhoei
http://www.compchemhighlights.org/2012/05/quantitative-nmr-derived-interproton.html

Interested in more?  There are many ways to subscribe to CCH updates.
http://www.compchemhighlights.org/p/get-cch-updates.html


From owner-chemistry@ccl.net Fri Jun  1 10:09:00 2012
From: "Marcel Swart marcel.swart()icrea.cat" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: #DFT2012: annual online DFT popularity poll
Message-Id: <-47021-120601100727-23958-5uyWPV54/ggZpcqh5V1YNA . server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart**icrea.cat>
Content-Type: multipart/alternative; boundary="Apple-Mail=_35246017-E3FC-4487-A5CC-D98C51E85484"
Date: Fri, 1 Jun 2012 16:06:38 +0200
Mime-Version: 1.0 (Apple Message framework v1278)


Sent to CCL by: Marcel Swart [marcel.swart^icrea.cat]

--Apple-Mail=_35246017-E3FC-4487-A5CC-D98C51E85484
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset=iso-8859-1

Dear all,

it is time again for the annual online popularity poll for density =
functionals.

This popularity poll is based on an idea by Miquel Duran after a seminar =
given by Matthias Bickelhaupt (see =
http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 =
density functionals are given in the Primera Divisi=F3, 20 in the Segona =
Divisi=F3 with 10 reserve places available (in Segona Divisi=F3) for =
additional suggestions (mail these to marcel.swart (at) udg.edu). The =
functionals are ordered alphabetically (except for the reserve places =
that are ordered chronologically).Please indicate for both the Primera =
Divisi=F3 and the Segona Divisi=F3 what you think of current density =
functionals.=20

The poll will be open until Oct. 1 2012, after which the ranking of =
density functionals for the year 2012 will be made.

http://ves.cat/bciP

Marcel Swart
Matthias Bickelhaupt
Miquel Duran

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica Computacional
Universitat de Girona

Facultat de Ci=E8ncies
Campus Montilivi
17071 Girona
Catalunya (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mail
marcel.swart:_:icrea.cat
marcel.swart:_:udg.edu
web
http://www.marcelswart.eu
vCard:
addressbook://www.marcelswart.eu/MSwart.vcf
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D


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<html><head></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear =
all,<br><br>it is time again for the annual online popularity poll for =
density functionals.<br><br>This popularity poll is based on an idea by =
Miquel Duran after a seminar given by Matthias Bickelhaupt (see&nbsp;<a =
href=3D"http://www.marcelswart.eu/dft-poll/newsitem.pdf">http://www.marcel=
swart.eu/dft-poll/newsitem.pdf</a>). By choice only 20 density =
functionals are given in the Primera Divisi=F3, 20 in the Segona Divisi=F3=
 with 10 reserve places available (in Segona Divisi=F3) for additional =
suggestions (mail these to marcel.swart (at)&nbsp;<a =
href=3D"http://udg.edu/">udg.edu</a>). The functionals are ordered =
alphabetically (except for the reserve places that are ordered =
chronologically).Please indicate for both the Primera Divisi=F3 and the =
Segona Divisi=F3 what you think of current density =
functionals.&nbsp;<br><br>The poll will be open until Oct. 1 2012, after =
which the ranking of density functionals for the year 2012 will be =
made.<br><br><div><div style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><a =
href=3D"http://ves.cat/bciP">http://ves.cat/bciP</a></div><br>Marcel =
Swart<br>Matthias Bickelhaupt<br>Miquel Duran<br><div><div =
style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
-webkit-line-break: after-white-space; "><span class=3D"Apple-style-span" =
style=3D"orphans: 2; text-indent: 0px; widows: 2; =
-webkit-text-decorations-in-effect: none; "><div style=3D"word-wrap: =
break-word; -webkit-nbsp-mode: space; -webkit-line-break: =
after-white-space; "><span class=3D"Apple-style-span" style=3D"orphans: =
2; text-indent: 0px; widows: 2; -webkit-text-decorations-in-effect: =
none; "><div style=3D"border-collapse: separate; color: rgb(0, 0, 0); =
font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; "><br =
class=3D"Apple-interchange-newline">=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</div><d=
iv style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; ">dr. Marcel =
Swart</div><div style=3D"border-collapse: separate; color: rgb(0, 0, 0); =
font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; min-height: 14px; "><br></div><div =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; ">ICREA Research =
Professor at</div><div style=3D"border-collapse: separate; color: rgb(0, =
0, 0); font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; ">Institut de Qu=EDmica Computacional</div><div =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; ">Universitat de =
Girona</div><div style=3D"border-collapse: separate; color: rgb(0, 0, =
0); font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; min-height: 14px; "><br></div><div =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; ">Facultat de =
Ci=E8ncies<br>Campus Montilivi<br>17071 Girona<br>Catalunya =
(Spain)<br><br>tel<br>+34-972-418861<br>fax<br>+34-972-418356<br>e-mail</d=
iv><div style=3D"border-collapse: separate; color: rgb(0, 0, 0); =
font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; "><a =
href=3D"mailto:marcel.swart:_:icrea.cat">marcel.swart:_:icrea.cat</a></div=
><div style=3D"border-collapse: separate; color: rgb(0, 0, 0); =
font-family: Helvetica; font-size: medium; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; text-transform: none; white-space: normal; =
word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; -webkit-text-size-adjust: auto; =
-webkit-text-stroke-width: 0px; margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; font: normal normal normal =
12px/normal Helvetica; "><a =
href=3D"mailto:marcel.swart:_:udg.edu">marcel.swart:_:udg.edu</a></div><di=
v style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; ">web</div><div =
style=3D"border-collapse: separate; color: rgb(0, 0, 0); font-family: =
Helvetica; font-size: medium; font-style: normal; font-variant: normal; =
font-weight: normal; letter-spacing: normal; line-height: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; "><a =
href=3D"http://www.marcelswart.eu">http://www.marcelswart.eu</a></div><div=
 style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; font: normal normal normal 12px/normal Helvetica; =
"><div>vCard:<br><a =
href=3D"addressbook://www.marcelswart.eu/MSwart.vcf">addressbook://www.mar=
celswart.eu/MSwart.vcf</a><br></div></div><div style=3D"border-collapse: =
separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: =
medium; font-style: normal; font-variant: normal; font-weight: normal; =
letter-spacing: normal; line-height: normal; text-transform: none; =
white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; =
">=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</div><div style=3D"border-collapse: =
separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: =
medium; font-style: normal; font-variant: normal; font-weight: normal; =
letter-spacing: normal; line-height: normal; text-transform: none; =
white-space: normal; word-spacing: 0px; =
-webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: =
0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; =
margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: =
0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; =
"><br></div></span></div></span></div></div></div></body></html>=

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