Publications of the Frank Group

Simulation of chemical dynamics

Showing results 71 - 80 out of 91


Frank, I. (2003). Chemical reactions "on the fly". Angewandte Chemie - International Edition, 42(14), 1569-1571.
Grimm, S., Nonnenberg, C., & Frank, I. (2003). Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines. Journal of Chemical Physics, 119(22), 11574-11584.
Nonnenberg, C., Grimm, S., & Frank, I. (2003). Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics, 119(22), 11585-11590.
Röhrig, U. F., Troppmann, U., & Frank, I. (2003). Organic chromophores under tensile stress. Chemical Physics, 289(2-3), 381-388.
Röhrig, U. F., Frank, I., Hutter, J., Laio, A., VandeVondele, J., & Rothlisberger, U. (2003). QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water. ChemPhysChem, 4(11), 1177-1182.
Röhrig, U. F., Nonnenberg, C., Frank, I., Guidoni, L., & Röthlisberger, U. (2003). QM/MM Study of Rhodopsin. In S. Wagner, A. Bode, W. Hanke, & F. Durst (Eds.), High Performance Computing in Science and Engineering: Munich 2002 (pp. 127-134). Article Chapter 11 Springer Berlin Heidelberg.


Aktah, D., & Frank, I. (2002). Breaking bonds by mechanical stress: When do electrons decide for the other side? Journal of the American Chemical Society, 124(13), 3402-3406.


Molteni, C., Frank, I., & Parrinello, M. (2001). Modelling photoreactions in proteins by density functional theory. Computational Materials Science, 20(3-4), 311-317.
Reinhardt, S., Marian, C. M., & Frank, I. (2001). The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia: An ab initio molecular dynamics study. Angewandte Chemie - International Edition, 40(19), 3683-3685.<3683::AID-ANIE3683>3.0.CO;2-Q
Röhrig, U. F., & Frank, I. (2001). First-principles molecular dynamics study of a polymer under tensile stress. Journal of Chemical Physics, 115(18), 8670-8674.