Calculation based on the approach of single molecule orbitals, and on the approach of infinite boundaries orbitals.
Computational Chemistry. DFT calculations in gas phase, solutions and solids.
Kornweitz H, Burg A, Meyerstein D. Plausible Mechanisms of the Fenton-Like Reactions, M= Fe (II) and Co (II), in the Presence of RCO2–Substrates: Are OH• Radicals Formed in the Process?. The Journal of Physical Chemistry A. 2015 Apr 27;119(18):4200-6.