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.