From owner-chemistry@ccl.net Thu Jan  1 14:37:01 2015
From: "Jan H Jensen jhjensen,+,chem.ku.dk" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry Highlights: December issue
Message-Id: <-50846-150101073629-19538-9P5A8PsTgh2xd7Zn/liw3Q=server.ccl.net>
X-Original-From: "Jan H Jensen" <jhjensen{:}chem.ku.dk>
Date: Thu, 1 Jan 2015 07:36:28 -0500


Sent to CCL by: "Jan H Jensen" [jhjensen]|[chem.ku.dk]
The December issue of Computational Chemistry Highlights is out.
http://www.compchemhighlights.org/2014_12_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.

Table of content for this issue features contributions from CCH editors Aln Aspuru-Guzik, Robert 
Paton, Steven Bachrach, David Bowler, and Jan Jensen:

Discovering chemistry with an ab initio nanoreactor
http://www.compchemhighlights.org/2014/12/discovering-chemistry-with-ab-initio.html

How Electronic Dynamics with Pauli Exclusion Produces Fermi-Dirac Statistics
http://www.compchemhighlights.org/2014/12/how-electronic-dynamics-with-pauli.html

Computational Chemistry: 2014 in numbers
http://www.compchemhighlights.org/2014/12/computational-chemistry-2014-in-numbers.html

Two review articles for the general audience
http://www.compchemhighlights.org/2014/12/two-review-articles-for-general-audience.html

Benchmarking Ab Initio Binding Energies of Hydrogen-Bonded Molecular Clusters Based on FTIR 
Spectroscopy
http://www.compchemhighlights.org/2014/12/benchmarking-ab-initio-binding-energies.html

Hypercubane: DFT-based prediction of an Oh-symmetric double-shell hydrocarbon
http://www.compchemhighlights.org/2014/12/hypercubane-dft-based-prediction-of-oh.html

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, 
and Condensed Matter Systems
http://www.compchemhighlights.org/2014/12/benchmarks-for-characterization-of.html

Gas-Phase Preparation of Carbonic Acid and Its Monomethyl Ester
http://www.compchemhighlights.org/2014/12/gas-phase-preparation-of-carbonic-acid.html

Tautomerism in Neutral Histidine
http://www.compchemhighlights.org/2014/12/tautomerism-in-neutral-histidine.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