InstitutePeopleIrmgard Frank
List of publications

List of Publications Prof. Dr. Irmgard Frank


Showing entries 61 - 70 out of 88
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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.org/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.org/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 Oct 3;414(1-3):132-137.

doi.org/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.

doi.org/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, editors, High Performance Computing in Science and Engineering, Munich 2004. Springer Verlag. 2005. p. 237-243. Chapter 21

doi.org/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.org/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 Dec 1;126(47):15328-15329.

doi.org/10.1021/ja048265r


2003


Frank I. Chemical reactions "on the fly". Angewandte Chemie - International Edition. 2003 Apr 11;42(14):1569-1571.

doi.org/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 Dec 8;119(22):11574-11584.

doi.org/10.1063/1.1623742

Nonnenberg C, Grimm S, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics. 2003 Dec 8;119(22):11585-11590.

doi.org/10.1063/1.1623743


Showing entries 61 - 70 out of 88
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