Publications of M. P. Waller

Journal Article (6)

2009
Journal Article
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.
2008
Journal Article
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.
2007
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
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