Geethalakshmi (Rangaswamy), K. R.; Waller, M. P.; Thiel, W.; Bühl, M. ⁵¹V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases. Journal of Physical Chemistry B 2009, 113, 4456–4465.

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 B 2008, 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 Chemistry 2007, 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 Computation 2007, 3, 2234–2242.

Waller, M. P.; Bühl, M. Vibrational corrections to geometries of transition metal complexes from density functional theory. Journal of Computational Chemistry 2007, 28, 1531–1537.

Waller, M. P.; Bühl, M.; Geethalakshmi, K. R.; Wang, D.; Thiel, W. ⁵¹V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. Chemistry-A European Journal 2007, 13, 4723–4732.