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 113, pp. 9577 - 9588 (2009)

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 131, pp. 4628 - 4640 (2009)

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, pp. 5894 - 5901 (2009)

Wang, D.; Thiel, W.: The oxyheme complexes of P450cam: A QM/MM study. Journal of Molecular Structure-Theochem 898, pp. 90 - 96 (2009)

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 112, pp. 5126 - 5138 (2008)

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 692, pp. 2282 - 2290 (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)

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 128, pp. 13204 - 13215 (2006)

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 109 (42), pp. 19946 - 19951 (2005)