Reduction of U(VI)-citrate by whole microbial cells and pure enzymes: what controls U isotope signatures?

Electron correlation effects on uranium isotope fractionation in U(vi)–U(vi) and U(iv)–U(vi) equilibrium isotopic exchange systems

“…In recent studies, the present authors conducted relativistic calculations of ln K nv utilizing the X2C Hamiltonian within the density functional theory (DFT) formalism, which can incorporate electron correlation to some extent while maintaining computational efficiency comparable to that of the HF technique. [43][44][45] However, the effect of employing DFT on the results was not examined in detail in this prior research. To the best of our knowledge, the effects of electron correlation on ln K nv have been examined only with regard to the Hg(0)-Hg(II) systems in work by Wiederhold et al and Schable.…”