Zeige Ergebnisse 71 - 80 von 95
2005
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), Artikel 014311. https://doi.org/10.1063/1.1829053
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 (Hrsg.), High Performance Computing in Science and Engineering, Munich 2004 (S. 237-243). Artikel Chapter 21 Springer Verlag. https://doi.org/10.1007/3-540-26657-7_21
2004
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. https://doi.org/10.1002/anie.200454093
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. https://doi.org/10.1021/ja048265r
2003
Frank, I. (2003). Chemical reactions "on the fly". Angewandte Chemie - International Edition, 42(14), 1569-1571. https://doi.org/10.1002/anie.200201605
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. https://doi.org/10.1063/1.1623742
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. https://doi.org/10.1063/1.1623743
Röhrig, U. F., Troppmann, U., & Frank, I. (2003). Organic chromophores under tensile stress. Chemical Physics, 289(2-3), 381-388. https://doi.org/10.1016/S0301-0104(03)00085-5
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. https://doi.org/10.1002/cphc.200300650
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 (Hrsg.), High Performance Computing in Science and Engineering: Munich 2002 (S. 127-134). Artikel Chapter 11 Springer Berlin Heidelberg. https://doi.org/10.1007/978-3-642-55526-8_11
