Building molecules using fragments in Avogadro

A new version (1.1.0) of Avogadro was released recently and contains a very useful new building tool, where molecule-fragments can be added to selected atoms.  The screencast shows how.

Remember: please cite the Avogadro paper if you use Avogadro in research that leads to a publication


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Computational Chemistry Highlights: October issue

The October 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, Grant Hill, and Jan Jensen:

DSD-DFT – a double hybrid variation

Palladium-Catalyzed C–H Activation Taken to the Limit. Flattening an Aromatic Bowl by Total Arylation

Empirical correction of nondynamical correlation energy for density functionals

Variational approach for nonpolar solvation analysis

Why a Proximity-Induced Diels–Alder Reaction Is So Fast

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