From owner-chemistry@ccl.net Sun Feb 1 04:20:01 2015 From: "Jan Jensen jhjensen++chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: January issue Message-Id: <-50980-150201041559-4034-YpXHWVMRq+F54Ur+Cz4CTA*server.ccl.net> X-Original-From: "Jan Jensen" Date: Sun, 1 Feb 2015 04:15:57 -0500 Sent to CCL by: "Jan Jensen" [jhjensen**chem.ku.dk] The January issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2015_01_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 Aln Aspuru-Guzik, Andres Cisneros, Steven Bachrach, David Bowler, and Jan Jensen: Construction of a Highly Distorted Benzene Ring in a Double Helicene http://www.compchemhighlights.org/2015/01/construction-of-highly-distorted.html A computational drug design success story http://www.compchemhighlights.org/2015/01/a-computational-drug-design-success.html Orbital-free density functional theory implementation with the projector augmented-wave method http://www.compchemhighlights.org/2015/01/orbital-free-density-functional-theory.html Enhanced Helical Folding of ortho-Phenylenes through the Control of Aromatic Stacking Interactions http://www.compchemhighlights.org/2015/01/enhanced-helical-folding-of-ortho.html Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints http://www.compchemhighlights.org/2015/01/materials-cartography-representing-and.html Assessment of theoretical procedures for a diverse set of isomerization reactions involving double- bond migration in conjugated dienes http://www.compchemhighlights.org/2015/01/assessment-of-theoretical-procedures.html Computational Design of a Time-Dependent Histone Deacetylase 2 Selective Inhibitor http://www.compchemhighlights.org/2015/01/computational-design-of-time-dependent.html Nonstatistical Dynamics in the Thermal GarrattBraverman/[1,5]H Shift of One Enediallene: An Experimental and Computational Study http://www.compchemhighlights.org/2015/01/nonstatistical-dynamics-in-thermal.html Popular Highlights of 2014 http://www.compchemhighlights.org/2015/01/popular-highlights-of-2014.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