Publications of D. Wang

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 2009, 113, 9577–9588.

Metz, S.; Wang, D.; Thiel, W. Reductive Half-Reaction of Aldehyde Oxidoreductase Toward Acetaldehyde: A Combined QM/MM Study. Journal of the American Chemical Society 2009, 131, 4628–4640.

Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J. Ruthenium Based Catalysts for Olefin Hydrosilylation: Dichloro(p-Cymene)Ruthenium and Related Complexes. Dalton Transactions 2009, 5894–5901.

Wang, D.; Thiel, W. The Oxyheme Complexes of P450cam: A QM/MM Study. Journal of Molecular Structure-Theochem 2009, 898, 90–96.

Wang, D.; Zheng, J. J.; Shaik, S.; Thiel, W. Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome p450cam and its Mutant D251N. Journal of Physical Chemistry B 2008, 112, 5126–5138.

Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J. Mechanism of Olefin Hydrosilylation Catalyzed by [RuCl(NCCH₃)₅]⁺: A DFT Study. Journal of Organometallic Chemistry 2007, 692, 2282–2290.

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.

Zheng, J.; Wang, D.; Thiel, W.; Shaik, S. QM/MM Study of Mechanisms for Compound I Formation in the Catalytic Cycle of Cytochrome P450_Cam. Journal of the American Chemical Society 2006, 128, 13204–13215.

Kumar, D.; Hirao, H.; de Visser, S. P.; Zheng, J.; Wang, D.; Thiel, W.; Shaik, S. New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0. Journal of Physical Chemistry B 2005, 109, 19946–19951.