Publications of M. P. Waller

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.