Tuesday, March 6, 2012

Computational Chemistry Highlights: recent important articles in molecular modeling

The first (February) 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 the February issue featuring contributions from CCH editors Jan Jensen and Steven Bachrach:

Total Synthesis of Oxidized Welwitindolinones and (-)-N-Methylwelwitindolinone C Isonitrile

Roaming-mediated isomerization in the photodissociation of nitrobenzene

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

Regiochemical Substituent Switching of Spin States in Aryl(trifluoromethyl)carbenes

NMR Structure Determination for Larger Proteins Using Backbone-Only Data

Interested in more?  There are already several contributions to the March issue and there are many ways to subscribe to updates.


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