Publikationsliste Prof. Dr. Irmgard Frank
2006
Nonnenberg C, Gaub H, Frank I. First-principles simulation of the photoreaction of a capped azobenzene: The rotational pathway is feasible. ChemPhysChem. 2006 Jul 17;7(7):1455-1461. Epub 2006 Jun 30. doi: 10.1002/cphc.200600080
2005
Frank I, Hammerl A, Klapötke TM, Nonnenberg C, Zewen H. Processes during the hypergolic ignition between monomethylhydrazine (MMH) and dinitrogen tetroxide (N2O4) in rocket engines. Propellants, Explosives, Pyrotechnics. 2005 Feb 24;30(1):44-52. doi: 10.1002/prep.200400084
Grimm S, Bräuchle C, Frank I. Light-driven unidirectional rotation in a molecule: ROKS simulation. ChemPhysChem. 2005 Sep 5;6(9):1943-1947. doi: 10.1002/cphc.200400529
Lupton EM, Nonnenberg C, Frank I, Achenbach F, Weis J, Bräuchle C. Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters. 2005 Okt 3;414(1-3):132-137. Epub 2005 Sep 2. doi: 10.1016/j.cplett.2005.07.118
Nonnenberg C, Bräuchle C, Frank I. Restricted open-shell Kohn-Sham theory for π-π * Transitions. III. Dynamics of aggregates. Journal of Chemical Physics. 2005;122(1):014311. Epub 2004 Dez 14. doi: 10.1063/1.1829053
Röhrig UF, Guidoni L, Röthlisberger U, Grimm S, Frank I, Laio A. QM/MM Simulation of the First Step of Vision. in Wagner S, Hanke W, Bode A, Durst F, Hrsg., High Performance Computing in Science and Engineering, Munich 2004. Springer Verlag. 2005. S. 237-243. Chapter 21 doi: 10.1007/3-540-26657-7_21
2004
Nonnenberg C, Frank I, Klapötke TM. Ultrafast cold reactions in the bipropellant monomethylhydrazine/nitrogen tetroxide: CPMD simulations. Angewandte Chemie - International Edition. 2004 Sep 6;43(35):4586-4589. doi: 10.1002/anie.200454093
Röhrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U. A molecular spring for vision. Journal of the American Chemical Society. 2004 Dez 1;126(47):15328-15329. Epub 2004 Nov 6. doi: 10.1021/ja048265r
2003
Frank I. Chemical reactions "on the fly". Angewandte Chemie - International Edition. 2003 Apr 11;42(14):1569-1571. Epub 2003 Apr 10. doi: 10.1002/anie.200201605
Grimm S, Nonnenberg C, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines. Journal of Chemical Physics. 2003 Dez 8;119(22):11574-11584. doi: 10.1063/1.1623742
