Friday, January 30, 2015

Highly cited paper: Accurate spin-state energies

Nice. I saw that my 2008 paper in J. Chem. Theory Comput. 2008, 4, 2057-2066 has become recognized by ISI Web of Knowledge (Essential Science Indicators) as a Highly Cited Paper..

Highly cited paper
In that paper I reported how the OPBE functional (reported in Mol. Phys. 2004, 102, 2467-2474) can be used perfectly for obtaining spin-state energies of iron complexes. This is a hot-topic area, which has led to a CECAM/ESF-Workshop in Zaragoza (Sept. 2012, see Nature Chem. 2013, 5, 7-9) and a COST Action (CM1305, ECOSTBio). See also previous blog entries here on the CECAM/ESF workshop, and on ECOSTBio.

The excellent performance of OPBE is now widely recognized and reported, not just for iron, but also for other first-row transition-metals.

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