From owner-chemistry@ccl.net Mon Sep  4 11:31:00 2017
From: "Jan Jensen compchemhighlights%x%gmail.com" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry Highlight: August issue
Message-Id: <-52965-170904051052-7524-QB42uEgMSeBpRNGmPa3poQ|server.ccl.net>
X-Original-From: Jan Jensen <compchemhighlights . gmail.com>
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Date: Mon, 4 Sep 2017 11:10:43 +0200
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Sent to CCL by: Jan Jensen [compchemhighlights|-|gmail.com]
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The August issue of Computational Chemistry Highlights
<http://www.compchemhighlights.org/2017_08_01_archive.html> is out.


CCH is an overlay journal <http://en.wikipedia.org/wiki/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. You can
read more about it here
<http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-highlights-new.html>
.


Table of content for this issue features contributions from Steven Bachrach
and Jan Jensen:


How Large is the Elephant in the Density Functional Theory Room?
<http://www.compchemhighlights.org/2017/08/how-large-is-elephant-in-density.html>


Is the Accuracy of Density Functional Theory for Atomization Energies and
Densities in Bonding Regions Correlated?
<http://www.compchemhighlights.org/2017/08/is-accuracy-of-density-functional.html>


Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4]
Cycloadditions of Tropone to Dimethylfulvene
<http://www.compchemhighlights.org/2017/08/mechanisms-and-origins-of.html>


Interested in contributing?  Read more here
<http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html>


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


Also, for your daily computational chemistry fix subscribe to Computational
Chemistry Daily <https://paper.li/janhjensen/1416314690>

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<div dir=3D"ltr"><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;=
font-size:medium;font-variant-ligatures:normal">The August issue of=C2=A0<a=
 href=3D"http://www.compchemhighlights.org/2017_08_01_archive.html">Computa=
tional Chemistry Highlights</a>=C2=A0is out.</p><p style=3D"margin:0px;colo=
r:rgb(0,0,0);font-family:Times;font-size:medium;font-variant-ligatures:norm=
al"><br></p><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-=
size:medium;font-variant-ligatures:normal">CCH is an=C2=A0<a href=3D"http:/=
/en.wikipedia.org/wiki/Overlay_journal">overlay journal</a>=C2=A0that ident=
ifies 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.=C2=A0<a href=3D"htt=
p://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-h=
ighlights-new.html">You can read more about it here</a>.</p><p style=3D"mar=
gin:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;font-variant-li=
gatures:normal"><br></p><p style=3D"margin:0px;color:rgb(0,0,0);font-family=
:Times;font-size:medium;font-variant-ligatures:normal">Table of content for=
 this issue features contributions from Steven Bachrach and Jan Jensen:</p>=
<p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;=
font-variant-ligatures:normal"><br></p><p style=3D"margin:0px;color:rgb(0,0=
,0);font-family:Times;font-size:medium;font-variant-ligatures:normal"><a hr=
ef=3D"http://www.compchemhighlights.org/2017/08/how-large-is-elephant-in-de=
nsity.html">How Large is the Elephant in the Density Functional Theory Room=
?</a></p><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-siz=
e:medium;font-variant-ligatures:normal"><br></p><div style=3D"color:rgb(0,0=
,0);font-family:Times;font-size:medium;font-variant-ligatures:normal"><p st=
yle=3D"margin:0px"><a href=3D"http://www.compchemhighlights.org/2017/08/is-=
accuracy-of-density-functional.html">Is the Accuracy of Density Functional =
Theory for Atomization Energies and Densities in Bonding Regions Correlated=
?</a></p></div><div style=3D"color:rgb(0,0,0);font-family:Times;font-size:m=
edium;font-variant-ligatures:normal"><p style=3D"margin:0px"><br></p></div>=
<div style=3D"color:rgb(0,0,0);font-family:Times;font-size:medium;font-vari=
ant-ligatures:normal"><p style=3D"margin:0px"><a href=3D"http://www.compche=
mhighlights.org/2017/08/mechanisms-and-origins-of.html">Mechanisms and Orig=
ins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone t=
o Dimethylfulvene</a></p><div><p style=3D"margin:0px"><br></p><p style=3D"m=
argin:0px">Interested in contributing? =C2=A0<a href=3D"http://www.compchem=
highlights.org/2017/04/new-cch-contributors-wanted.html">Read more here</a>=
</p><div><p style=3D"margin:0px"><br></p><p style=3D"margin:0px">Interested=
 in more?=C2=A0<a href=3D"http://www.compchemhighlights.org/p/get-cch-updat=
es.html">There are many ways to subscribe to CCH updates</a>.</p><div><p st=
yle=3D"margin:0px"><br></p><p style=3D"margin:0px">Also, for your daily com=
putational chemistry fix subscribe to=C2=A0<a href=3D"https://paper.li/janh=
jensen/1416314690">Computational Chemistry Daily</a></p><p style=3D"margin:=
0px"><br></p><p style=3D"margin:0px"></p></div></div></div></div></div>

--94eb2c07aab64d2b150558597c3a--


From owner-chemistry@ccl.net Mon Sep  4 16:17:00 2017
From: "Kshatresh Dutta Dubey kshatresh]~[gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Help to get HARLEM or similar program for electron transfer
Message-Id: <-52966-170904161552-9434-qvNPBSE1TmpeMbMkm9ygZQ###server.ccl.net>
X-Original-From: Kshatresh Dutta Dubey <kshatresh,+,gmail.com>
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Date: Mon, 4 Sep 2017 23:15:45 +0300
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Sent to CCL by: Kshatresh Dutta Dubey [kshatresh()gmail.com]
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Dear Users,

In many of the articles related to biological electron transfer, I found
the citation of 'HARLEM' program (Kurnikov, I. V. HARLEM:
http://www.kurnikov.org/)  for estimation of transfer integral. However,
this url is not found and I searched this program desperately on web but I
didn't get it. As per citations, this 'was' an open source program.
 I will highly appreciate if someone can suggest me/share me the link to
obtain this program. I will also appreciate any suggestion for a similar
program to calculate the ET rate in biological systems.

Best regards
Kshatresh


-- 
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel

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<div dir=3D"ltr">Dear Users,<div><br></div><div>In many of the articles rel=
ated to biological electron transfer, I found the citation of &#39;HARLEM&#=
39; program (Kurnikov, I. V. HARLEM: <a href=3D"http://www.kurnikov.org/">h=
ttp://www.kurnikov.org/</a>) =C2=A0for estimation of transfer integral. How=
ever, this url is not found and I searched this program desperately on web =
but I didn&#39;t get it. As per citations, this &#39;was&#39; an open sourc=
e program.=C2=A0</div><div>=C2=A0I will highly appreciate if someone can su=
ggest me/share me the link to obtain this program. I will also appreciate a=
ny suggestion for a similar program to calculate the ET rate in biological =
systems.</div><div><br></div><div>Best regards</div><div>Kshatresh</div><di=
v><br clear=3D"all"><div><br></div>-- <br><div class=3D"gmail_signature"><d=
iv dir=3D"ltr"><div><div dir=3D"ltr"><div>With best regards</div><div>*****=
***************************************************************************=
****************<br>Kshatresh Dutta Dubey</div><div>Post Doctoral Researche=
r,<br></div><div>Lise Meitner Center for Computational Quantum Chemistry<br=
>Hebrew University of Jerusalem Israel<br></div><div>Jerusalem, Israel<br><=
br><br></div></div></div></div></div>
</div></div>

--94eb2c124a409945b7055862c697--


From owner-chemistry@ccl.net Mon Sep  4 22:51:00 2017
From: "Jim Kress jimkress35],[gmail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Help to get HARLEM or similar program for electron transfer
Message-Id: <-52967-170904224937-6302-AC4CxdSv+EXMviQbiEKSuw[#]server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35%%gmail.com>
Content-Language: en-us
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Date: Mon, 4 Sep 2017 22:49:25 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35[#]gmail.com]
This is a multipart message in MIME format.

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Did you try this:

https://crete.chem.cmu.edu/index.php/contacts

=20

Jim

=20

> From: owner-chemistry+jimkress35=3D=3Dgmail.com^^ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com^^ccl.net] On Behalf Of =
Kshatresh Dutta Dubey kshatresh]~[gmail.com
Sent: Monday, September 04, 2017 4:16 PM
To: Kress, Jim  <jimkress35^^gmail.com>
Subject: CCL: Help to get HARLEM or similar program for electron =
transfer

=20

Dear Users,

=20

In many of the articles related to biological electron transfer, I found =
the citation of 'HARLEM' program (Kurnikov, I. V. HARLEM: =
http://www.kurnikov.org/)  for estimation of transfer integral. However, =
this url is not found and I searched this program desperately on web but =
I didn't get it. As per citations, this 'was' an open source program.=20

 I will highly appreciate if someone can suggest me/share me the link to =
obtain this program. I will also appreciate any suggestion for a similar =
program to calculate the ET rate in biological systems.

=20

Best regards

Kshatresh




=20

--=20

With best regards

*************************************************************************=
***********************
Kshatresh Dutta Dubey

Post Doctoral Researcher,

Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel

Jerusalem, Israel




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xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" =
xmlns=3D"http://www.w3.org/TR/REC-html40"><head><meta =
http-equiv=3DContent-Type content=3D"text/html; charset=3Dutf-8"><meta =
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</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal>Did you =
try this:<br><br><a =
href=3D"https://crete.chem.cmu.edu/index.php/contacts">https://crete.chem=
.cmu.edu/index.php/contacts</a><o:p></o:p></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><p =
class=3DMsoNormal>Jim<o:p></o:p></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><p class=3DMsoNormal><b>From:</b> =
owner-chemistry+jimkress35=3D=3Dgmail.com^^ccl.net =
[mailto:owner-chemistry+jimkress35=3D=3Dgmail.com^^ccl.net] <b>On Behalf =
Of </b>Kshatresh Dutta Dubey kshatresh]~[gmail.com<br><b>Sent:</b> =
Monday, September 04, 2017 4:16 PM<br><b>To:</b> Kress, Jim  =
&lt;jimkress35^^gmail.com&gt;<br><b>Subject:</b> CCL: Help to get HARLEM =
or similar program for electron transfer<o:p></o:p></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><p class=3DMsoNormal>Dear =
Users,<o:p></o:p></p><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>In many of the articles related to biological electron =
transfer, I found the citation of 'HARLEM' program (Kurnikov, I. V. =
HARLEM: <a =
href=3D"http://www.kurnikov.org/">http://www.kurnikov.org/</a>) =
&nbsp;for estimation of transfer integral. However, this url is not =
found and I searched this program desperately on web but I didn't get =
it. As per citations, this 'was' an open source =
program.&nbsp;<o:p></o:p></p></div><div><p class=3DMsoNormal>&nbsp;I =
will highly appreciate if someone can suggest me/share me the link to =
obtain this program. I will also appreciate any suggestion for a similar =
program to calculate the ET rate in biological =
systems.<o:p></o:p></p></div><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><div><p =
class=3DMsoNormal>Best regards<o:p></o:p></p></div><div><p =
class=3DMsoNormal>Kshatresh<o:p></o:p></p></div><div><p =
class=3DMsoNormal><br clear=3Dall><o:p></o:p></p><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div><p class=3DMsoNormal>-- =
<o:p></o:p></p><div><div><div><div><div><p class=3DMsoNormal>With best =
regards<o:p></o:p></p></div><div><p =
class=3DMsoNormal>*******************************************************=
*****************************************<br>Kshatresh Dutta =
Dubey<o:p></o:p></p></div><div><p class=3DMsoNormal>Post Doctoral =
Researcher,<o:p></o:p></p></div><div><p class=3DMsoNormal>Lise Meitner =
Center for Computational Quantum Chemistry<br>Hebrew University of =
Jerusalem Israel<o:p></o:p></p></div><div><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>Jerusalem, =
Israel<br><br><o:p></o:p></p></div></div></div></div></div></div></div></=
div></body></html>
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