From owner-chemistry@ccl.net Sun Mar  1 11:24:00 2015
From: "Jan Jensen jhjensen ~~ chem.ku.dk" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry Highlights: February issue
Message-Id: <-51067-150301052847-28110-cvaocfg4VKboJcBhkRAXNA-x-server.ccl.net>
X-Original-From: "Jan  Jensen" <jhjensen.:.chem.ku.dk>
Date: Sun, 1 Mar 2015 05:28:46 -0500


Sent to CCL by: "Jan  Jensen" [jhjensen*_*chem.ku.dk]
The February issue of Computational Chemistry Highlights is out.
http://www.compchemhighlights.org/2015_02_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. 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 CCH editors Dean Tantillo, Marcel Swart, 
Martin Korth, Johannes Hachmann, Steven Bachrach, and Jan Jensen:

WaterWater and WaterSolute Interactions in Microsolvated Organic Complexes
http://www.compchemhighlights.org/2015/02/waterwater-and-watersolute-interactions.html

First Principles View on Chemical Compound Space: Gaining Rigorous Atomistic Control of Molecular 
Properties
http://www.compchemhighlights.org/2015/02/first-principles-view-on-chemical.html

An isomeric reaction benchmark set to test if the performance of state-of-the-art density 
functionals can be regarded as independent of the external potential
http://www.compchemhighlights.org/2015/02/an-isomeric-reaction-benchmark-set-to.html

Benchmarking density-functional theory calculations of NMR shielding constants and spinrotation 
constants using accurate coupled-cluster calculations
http://www.compchemhighlights.org/2015/02/benchmarking-density-functional-theory.html

Structural Revision of Cephalosporolide J and Bassianolone
http://www.compchemhighlights.org/2015/02/structural-revision-of-cephalosporolide.html

Metal oxidation states in the oxygen-evolving computational challenge
http://www.compchemhighlights.org/2015/02/metal-oxidation-states-in-oxygen.html

Effect of Anharmonicity on Adsorption Thermodynamics
http://www.compchemhighlights.org/2015/02/effect-of-anharmonicity-on-adsorption.html

A guide to small-molecule structure assignment through computation of (1H and 13C) NMR 
chemical shifts
http://www.compchemhighlights.org/2015/02/a-guide-to-small-molecule-structure.html

Quantum-Mechanical Evaluation of pi-pi versus Substituent-pi Interactions in pi Stacking: Direct 
evidence for the Wheeler-Houk Picture
http://www.compchemhighlights.org/2015/02/quantum-mechanical-evaluation-of-pi-pi.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