Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations. Journal of Physical Chemistry A 2009, 113, 11856–11865.

Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W. Finite-Temperature Effects in Enzymatic Reactions - Insights from QM/MM Free-Energy Simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 2009, 87, 1322–1337.

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding. Journal of Chemical Theory and Computation 2007, 3, 1064–1072.

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. Journal of Chemical Theory and Computation 2006, 2, 452–461.

Kästner, J.; Thiel, W. Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration. Journal of Chemical Physics 2006, 124, 234106.

Kästner, J.; Hemmen, S.; Blöchl, P. E. Activation and Protonation of Dinitrogen at the FeMo Cofactor of Nitrogenase. Journal of Chemical Physics 2005, 123, 1–8.

Kästner, J.; Thiel, W. Bridging the Gap between Thermodynamic Integration and Umbrella Sampling Provides a Novel Analysis Method: "Umbrella Integration". Journal of Chemical Physics 2005, 123, 144104.