Publications of the Frank Group

Simulation of chemical dynamics

Showing results 61 - 70 out of 91


Frank, I. (2006). Mechanically induced chemistry: New perspectives on the nanoscale. Angewandte Chemie - International Edition, 45(6), 852-854.
Lupton, E. M., Achenbach, F., Weis, J., Bräuchle, C., & Frank, I. (2006). Modified chemistry of siloxanes under tensile stress: Interaction with environment. Journal of Physical Chemistry B, 110(30), 14557-14563.
Nonnenberg, C., Gaub, H., & Frank, I. (2006). First-principles simulation of the photoreaction of a capped azobenzene: The rotational pathway is feasible. ChemPhysChem, 7(7), 1455-1461.


Frank, I., Hammerl, A., Klapötke, T. M., Nonnenberg, C., & Zewen, H. (2005). Processes during the hypergolic ignition between monomethylhydrazine (MMH) and dinitrogen tetroxide (N2O4) in rocket engines. Propellants, Explosives, Pyrotechnics, 30(1), 44-52.
Grimm, S., Bräuchle, C., & Frank, I. (2005). Light-driven unidirectional rotation in a molecule: ROKS simulation. ChemPhysChem, 6(9), 1943-1947.
Lupton, E. M., Nonnenberg, C., Frank, I., Achenbach, F., Weis, J., & Bräuchle, C. (2005). Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters, 414(1-3), 132-137.
Nonnenberg, C., Bräuchle, C., & Frank, I. (2005). Restricted open-shell Kohn-Sham theory for π-π * Transitions. III. Dynamics of aggregates. Journal of Chemical Physics, 122(1), Article 014311.
Röhrig, U. F., Guidoni, L., Röthlisberger, U., Grimm, S., Frank, I., & Laio, A. (2005). QM/MM Simulation of the First Step of Vision. In S. Wagner, W. Hanke, A. Bode, & F. Durst (Eds.), High Performance Computing in Science and Engineering, Munich 2004 (pp. 237-243). Article Chapter 21 Springer Verlag.


Nonnenberg, C., Frank, I., & Klapötke, T. M. (2004). Ultrafast cold reactions in the bipropellant monomethylhydrazine/nitrogen tetroxide: CPMD simulations. Angewandte Chemie - International Edition, 43(35), 4586-4589.
Röhrig, U. F., Guidoni, L., Laio, A., Frank, I., & Rothlisberger, U. (2004). A molecular spring for vision. Journal of the American Chemical Society, 126(47), 15328-15329.