List of Publications Prof. Dr. Irmgard Frank

Showing results 41 - 50 out of 91


Schulte M, Frank I. Car-Parrinello simulations of Prussian blue: Structure, dynamics, and electronic properties. Journal of Physical Chemistry C. 2011 Jul 21;115(28):13560-13565. Epub 2011 Jun 28. doi: 10.1021/jp1110696


Damianos K, Frank I. Car-parrinello molecular dynamics study of the thermal decomposition of sodium fulminate. Chemistry - A European Journal. 2010 Jul 19;16(27):8041-8046. Epub 2010 Jul 12. doi: 10.1002/chem.200903076
Friedrichs J, Lüßmann M, Frank I. Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions. ChemPhysChem. 2010 Oct 25;11(15):3339-3342. Epub 2010 Sept 6. doi: 10.1002/cphc.201000460
Hofbauer F, Frank I. Disulfide bond cleavage: A redox reaction without electron transfer. Chemistry - A European Journal. 2010 May 3;16(17):5097-5101. Epub 2010 Apr 23. doi: 10.1002/chem.200902831, 10.1002/chem.201103124
Rössle S, Friedrichs J, Frank I. The formation of DNA photodamage: The role of exciton localization. ChemPhysChem. 2010 Jun 21;11(9):2011-2015. Epub 2010 Jun 14. doi: 10.1002/cphc.201000081
Schulte M, Frank I. Restricted open-shell Kohn-Sham theory: N unpaired electrons. Chemical Physics. 2010 Aug 3;373(3):283-288. Epub 2010 Jun 9. doi: 10.1016/j.chemphys.2010.05.031


Frank I, Friedrichs J. Mechanostereochemistry: Breaking the rules. Nature Chemistry. 2009 Jul;1(4):264-265. doi: 10.1038/nchem.266
Frank I, Hofbauer F. Single-molecule mechanics: Breaking bonds at a stretch. Nature Chemistry. 2009 Jun;1(3):180-181. Epub 2009 May 10. doi: 10.1038/nchem.225
Friedrichs J, Frank I. Mechanism of electrocyclic ring-opening of diphenyloxirane: 40 Years after Woodward and Hoffmann. Chemistry - A European Journal. 2009 Oct 19;15(41):10825-10829. Epub 2009 Oct 13. doi: 10.1002/chem.200901152
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Origins of material failure in siloxane elastomers from first principles. ChemPhysChem. 2009 Jan 12;10(1):119-123. Epub 2009 Jan 7. doi: 10.1002/cphc.200800094