From owner-chemistry@ccl.net Thu Oct 1 07:51:01 2015 From: "Jan Jensen compchemhighlights.-$-.gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: September issue Message-Id: <-51799-151001032715-18813-uYbbINyfkHbuVuB4TN8kjg-$-server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=001a11429d4ca27369052105f9ae Date: Thu, 1 Oct 2015 09:27:10 +0200 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights---gmail.com] --001a11429d4ca27369052105f9ae Content-Type: text/plain; charset=UTF-8 The September issue of Computational Chemistry Highlights is out. 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. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: Experimental Protein Structure Verification by Scoring with a Single, Unassigned NMR Spectrum Formation of Ground State Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation Convex and Concave Encapsulation of Multiple Potassium Ions by Sumanenyl Anions Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a11429d4ca27369052105f9ae Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
The September issue of=C2=A0Computational Chemistry Hig= hlights=C2=A0is out.

CCH is an=C2=A0overlay journal=C2= =A0that identifies the most important papers in computational and theoretic= al chemistry published in the last 1-2 years. CCH is not affiliated with an= y publisher: it is a free resource run by scientists for scientists.=C2=A0<= a href=3D"http://proteinsandwavefunctions.blogspot.com/2012/02/computationa= l-chemistry-highlights-new.html" class=3D"">You can read more about it here= .

Table of content for this issue features contribu= tions from CCH editors Steven Bachrach and Jan Jensen:

= Experimental Protein Structure Verification by Sc= oring with a Single, Unassigned NMR Spectrum

Formation of Ground State = Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation=

Convex and Concave Encapsulation o= f Multiple Potassium Ions by Sumanenyl Anions

Interested in more?=C2=A0= There are many ways to subscribe to CCH updates.

Also, for your daily computatio= nal chemistry fix subscribe to=C2=A0Computational Chemistry Daily

--001a11429d4ca27369052105f9ae-- From owner-chemistry@ccl.net Thu Oct 1 11:21:00 2015 From: "Jun Zhang coolrainbow{}aliyun.com" To: CCL Subject: CCL: Global optimization program for clusters ABCluster is released! Message-Id: <-51800-151001105127-27515-2Dl11AQ/lyEYXkqNmplTlA|server.ccl.net> X-Original-From: "Jun Zhang" Date: Thu, 1 Oct 2015 10:51:26 -0400 Sent to CCL by: "Jun Zhang" [coolrainbow---aliyun.com] Dear CCLers, I am pleased to announce that the program ABCluster, which is specially designed to perform the global optimization of chemical clusters, is released! ABCluster (described in: Phys. Chem. Chem. Phys., 2015,17, 24173) is a program to perform the global (as well as local) optimization of chemical clusters. It is a user-friendly, black-box, and free software. One can perform the global optimization quite easily by typing some commands. It supports many model potentials (Lennard-Jones, Born-Mayer, etc) for atomic and molecular clusters. It cannot only produce the global minima, but also give a set of local minima. Therefore for a system one can perform an optimization to get a set of isomers and then use higher level method (like quantum chemistry) to do a further study. The website is: http://www.uni-koeln.de/math-nat-fak/tcchem/mitarbeiter/zhang/zhang/software- abcluster-introduction.html For the clusters that can be treated by ABCluster, one can see: http://www.uni-koeln.de/math-nat-fak/tcchem/mitarbeiter/zhang/zhang/software- abcluster-gallery.html The binary of ABCluster is available on Linux and Windows platform. The source codes will also be available to public soon. The binaries can be obtained from: http://www.uni-koeln.de/math-nat-fak/tcchem/mitarbeiter/zhang/zhang/software- abcluster-download.html I have written a manual. The "case studies" will be available soon! Please feel free to contact me if you have any suggestions and comments on the software! Best wishes, Jun