List of Publications Prof. Dr. Irmgard Frank
Showing results 51 - 60 out of 97
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. 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
2009
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
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. p. 165-172. (High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop). doi: 10.1007/978-3-540-69182-2_13
Rossle SC, Frank I. First-principles simulation of photoreactions in biological systems. Frontiers in Bioscience. 2009 Jun 1;14(13):4862-4877. doi: 10.2741/3574
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. Epub 2007 Sept 17. doi: 10.1016/j.chemphys.2007.08.029
Friedrichs J, Damianos K, Frank I. Solving restricted open-shell equations in excited state molecular dynamics simulations. Chemical Physics. 2008 May 23;347(1-3):17-24. Epub 2007 Oct 1. doi: 10.1016/j.chemphys.2007.09.035
