Publikationsliste Prof. Dr. Irmgard Frank
2010
Rössle S, Friedrichs J, Frank I. The formation of DNA photodamage: The role of exciton localization. ChemPhysChem. 2010 Jun 21;11(9):2011-2015.
Schulte M, Frank I. Restricted open-shell Kohn-Sham theory: N unpaired electrons. Chemical Physics. 2010 Aug 3;373(3):283-288.
2009
Frank I, Friedrichs J. Mechanostereochemistry: Breaking the rules. Nature Chemistry. 2009 Jul;1(4):264-265.
Frank I, Hofbauer F. Single-molecule mechanics: Breaking bonds at a stretch. Nature Chemistry. 2009 Jun;1(3):180-181.
Friedrichs J, Frank I. Mechanism of electrocyclic ring-opening of diphenyloxirane: 40 Years after Woodward and Hoffmann. Chemistry - A European Journal. 2009 Okt 19;15(41):10825-10829.
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.
Lupton EM, Frank I. Probing the mechanical strength of chemical bonds by stretching single molecules. in High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop. Kluwer Academic Publishers. 2009. S. 165-172. (High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop).
Rossle SC, Frank I. First-principles simulation of photoreactions in biological systems. Frontiers in Bioscience. 2009 Jun 1;14(13):4862-4877.
2008
Frank I, Damianos K. Excited state dynamics in pyrrole-water clusters: First-principles simulation. Chemical Physics. 2008 Jan 29;343(2-3):347-352.
Friedrichs J, Damianos K, Frank I. Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics. 2008 Mai 23;347(1-3):17-24.
