Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry:  A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.

Schöneboom, J. C.; Neese, F.; Thiel, W. Toward identification of the Compound I reactive intermediate in cytochrome P450 chemistry: A QM/MM study of its EPR and Mossbauer parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.

Lin, H.; Schoneboom, J. C.; Cohen, S.; Shaik, S.; Thiel, W. QM/MM study of the product-enzyme complex in P450_cam catalysis. Journal of Physical Chemistry B 2004, 108, 10083–10088.

Schöneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450_cam: Theory supports a two-state rebound mechanism. Journal of the American Chemical Society 2004, 126, 4017–4034.

Schöneboom, J. C.; Thiel, W. The resting state of p450_cam A QM/MM study. Journal of Physical Chemistry B 2004, 108, 7468–7478.

Schöneboom, J. C.; Lin, H.; Reuter, N.; Thiel, W.; Cohen, S.; Ogliaro, F.; Shaik, S. The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations. Journal of the American Chemical Society 2002, 124, 8142–8151.

Schöneboom, J. C. C. Combined Quantum Mechanical / Molecular Mechanical Calculations on Cytochrome P450_cam. Doktorarbeit, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2003.