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 113, pp. 4456 - 4465 (2009)

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 112, pp. 5813 - 5823 (2008)

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 46, pp. 11297 - 11307 (2007)

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 3, pp. 2234 - 2242 (2007)

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

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 13, pp. 4723 - 4732 (2007)