Publications of the Frank Group

Simulation of chemical dynamics

Showing results 61 - 70 out of 97

2008


Jung, C., Kirstein, J., Platschek, B., Bein, T., Budde, M., Frank, I., Müllen, K., Michaelis, J., & Bräuchle, C. (2008). Diffusion of oriented single molecules with switchable mobility in networks of long unidimensional nanochannels. Journal of the American Chemical Society, 130(5), 1638-1648. https://doi.org/10.1021/ja075927e
Nonnenberg, C., & Frank, I. (2008). Formation and decay of tetrazane derivatives: A Car-Parrinello molecular dynamics study. Physical Chemistry Chemical Physics, 10(30), 4383-4392. https://doi.org/10.1039/b715740a
Schulte, M., & Frank, I. (2008). Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons. Advance online publication. https://arxiv.org/abs/0808.1190

2007


Frank, I., & Damianos, K. (2007). Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. Journal of Chemical Physics, 126(12), Article 125105. https://doi.org/10.1063/1.2711188
Grimm, S., Tabatabai, D., Scherer, A., Michaelis, J., & Frank, I. (2007). Chromophore localization in conjugated polymers: Molecular dynamics simulation. Journal of Physical Chemistry B, 111(42), 12053-12058. https://doi.org/10.1021/jp072032f
Lupton, E. M., Achenbach, F., Weis, J., Bräuchle, C., & Frank, I. (2007). Molecular origins of adhesive failure: Siloxane elastomers pulled from a silica surface. Physical Review B - Condensed Matter and Materials Physics, 76(12), Article 125420. https://doi.org/10.1103/PhysRevB.76.125420

2006


Frank, I. (2006). Mechanically induced chemistry: New perspectives on the nanoscale. Angewandte Chemie - International Edition, 45(6), 852-854. https://doi.org/10.1002/anie.200504567
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. https://doi.org/10.1021/jp0607059
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. https://doi.org/10.1002/cphc.200600080

2005


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. https://doi.org/10.1002/prep.200400084