Waller, M. P.; Geethalakshmi, K. R.; Bühl, M. V-51 NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase. Journal of Physical Chemistry B2008, 112, 5813–5823.
Geethalakshmi, K. R.; Waller, M. P.; Bühl, M. The Presumption of Innocence? A DFT-Directed Verdict on Oxidized Amavadin and Vanadium Catecholate Complexes. Inorganic Chemistry2007, 46, 11297–11307.
Waller, M. P.; Braun, H.; Hojdis, N.; Bühl, M. Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation2007, 3, 2234–2242.
Waller, M. P.; Bühl, M. Vibrational Corrections to Geometries of Transition Metal Complexes from Density Functional Theory. Journal of Computational Chemistry2007, 28, 1531–1537.
The new type of OER electrocatalyst has been discovered by PD Dr. Harun Tüysüz (Max-Planck-Institut für Kohlenforschung), Prof. Dr. Claudia Felser (Max-Planck-Institut für Chemische Physik fester Stoffe) and co-workers.