From owner-chemistry@ccl.net Wed Nov  1 11:24:00 2017
From: "Jan Jensen compchemhighlights[#]gmail.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry Highlight: October issue
Message-Id: <-53054-171101041951-24107-V8JH3SUPrV32opiEGI462Q:server.ccl.net>
X-Original-From: Jan Jensen <compchemhighlights~~gmail.com>
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Date: Wed, 1 Nov 2017 09:19:45 +0100
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Sent to CCL by: Jan Jensen [compchemhighlights _ gmail.com]
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The October issue of Computational Chemistry Highlights
<http://www.compchemhighlights.org/2017_10_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, Theo Keane, Jesper Madsen, Ravi Kumar Venkatraman, and Jan Jensen:


An automated transition state search and its application to diverse types
of organic reactions
<http://www.compchemhighlights.org/2017/10/an-automated-transition-state-search.html>


How To Arrive at Accurate Benchmark Values for Transition Metal Compounds:
Computation or Experiment?
<http://www.compchemhighlights.org/2017/10/how-to-arrive-at-accurate-benchmark.html>


An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force
Fields
<http://www.compchemhighlights.org/2017/10/an-atomistic-fingerprint-algorithm-for.html>


Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain
Model
<http://www.compchemhighlights.org/2017/10/analyzing-reaction-rates-with.html>


Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by
Surface-Hopping Dynamics
<http://www.compchemhighlights.org/2017/10/benzophenone-ultrafast-triplet.html>


More applications of computed NMR spectra
<http://www.compchemhighlights.org/2017/10/more-applications-of-computed-nmr.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">The October issue of=C2=A0<a href=
=3D"http://www.compchemhighlights.org/2017_10_01_archive.html">Computationa=
l Chemistry Highlights</a>=C2=A0is out.</p><p style=3D"margin:0px"><br></p>=
<p style=3D"margin:0px">CCH is an=C2=A0<a href=3D"http://en.wikipedia.org/w=
iki/Overlay_journal">overlay journal</a>=C2=A0that identifies the most impo=
rtant papers in computational and theoretical chemistry published in the la=
st 1-2 years. CCH is not affiliated with any publisher: it is a free resour=
ce run by scientists for scientists.=C2=A0<a href=3D"http://proteinsandwave=
functions.blogspot.com/2012/02/computational-chemistry-highlights-new.html"=
>You can read more about it here</a>.</p><p style=3D"margin:0px"><br></p><p=
 style=3D"margin:0px">Table of content for this issue features contribution=
s from Steven Bachrach, Theo Keane, Jesper Madsen, Ravi Kumar Venkatraman, =
and Jan Jensen:</p><p style=3D"margin:0px"><br></p><p style=3D"margin:0px">=
<a href=3D"http://www.compchemhighlights.org/2017/10/an-automated-transitio=
n-state-search.html">An automated transition state search and its applicati=
on to diverse types of organic reactions</a></p><p style=3D"margin:0px"><br=
></p><div><p style=3D"margin:0px"><a href=3D"http://www.compchemhighlights.=
org/2017/10/how-to-arrive-at-accurate-benchmark.html">How To Arrive at Accu=
rate Benchmark Values for Transition Metal Compounds: Computation or Experi=
ment?</a></p></div><div><p style=3D"margin:0px"><br></p></div><div><p style=
=3D"margin:0px"><a href=3D"http://www.compchemhighlights.org/2017/10/an-ato=
mistic-fingerprint-algorithm-for.html">An Atomistic Fingerprint Algorithm f=
or Learning Ab Initio Molecular Force Fields</a></p></div><div><p style=3D"=
margin:0px"><br></p></div><div><p style=3D"margin:0px"><a href=3D"http://ww=
w.compchemhighlights.org/2017/10/analyzing-reaction-rates-with.html">Analyz=
ing Reaction Rates with the Distortion/Interaction-Activation Strain Model<=
/a></p></div><div><p style=3D"margin:0px"><br></p></div><div><p style=3D"ma=
rgin:0px"><a href=3D"http://www.compchemhighlights.org/2017/10/benzophenone=
-ultrafast-triplet.html">Benzophenone Ultrafast Triplet Population: Revisit=
ing the Kinetic Model by Surface-Hopping Dynamics</a></p></div><div><p styl=
e=3D"margin:0px"><br></p></div><div><p style=3D"margin:0px"><a href=3D"http=
://www.compchemhighlights.org/2017/10/more-applications-of-computed-nmr.htm=
l">More applications of computed NMR spectra</a></p><p style=3D"margin:0px"=
><br></p><p style=3D"margin:0px">Interested in contributing? =C2=A0<a href=
=3D"http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.h=
tml">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.compchemhighlig=
hts.org/p/get-cch-updates.html">There are many ways to subscribe to CCH upd=
ates</a>.</p><div><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-ligat=
ures:normal">Also, for your daily computational chemistry fix subscribe to=
=C2=A0<a href=3D"https://paper.li/janhjensen/1416314690">Computational Chem=
istry Daily</a></p></div></div></div><div><br></div></div>

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