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Cover Image, Volume 35, Issue 9 Journal of Computational Chemistry 35

Article first published online: 25 FEB 2014 | DOI: 10.1002/jcc.23573

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The cover shows the conversion between different states by the minimum energy crossing point (MECP). For studies of the organometallic chemistry involving different spin states, MECPs are often considered to be a critical point in dynamics simulations and reaction path computations. On page 703, Kun Liu, Yu-Xue Li, Jia-Ling Su, and Bin Wang report on the reliability of DFT methods to predict electronic structures and MECPs for the [FeIVO] unit by taking the multiconfiguration quasidegenerate perturbation theory (MCQDPT) method as a reference.

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