Organic & Biomolecular Chemistry Blog

Luis Simón and Jonathan Goodman calculate the geometries of covalent-bond forming transition states by using computational methods.

The manuscript reports an analysis of the performance of different density functionals in computational organic chemistry. The paper is based on a very large number of calculations and provides significant conclusions that have immediate application. The referees said that the manuscript stands out and that is why it is a HOT article.

Find out more on the original paper which is free to access until 25th November.

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
Luis Simón and Jonathan M. Goodman
Org. Biomol. Chem., 2011, Advance Article
DOI: 10.1039/C0OB00477D, Paper