Publikationsliste Prof. Dr. Irmgard Frank

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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


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 Sep 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 Mai 23;347(1-3):17-24. Epub 2007 Okt 1. doi: 10.1016/j.chemphys.2007.09.035
Jung C, Kirstein J, Platschek B, Bein T, Budde M, Frank I et al. Diffusion of oriented single molecules with switchable mobility in networks of long unidimensional nanochannels. Journal of the American Chemical Society. 2008 Feb 6;130(5):1638-1648. Epub 2008 Jan 15. doi: 10.1021/ja075927e
Nonnenberg C, Frank I. Formation and decay of tetrazane derivatives: A Car-Parrinello molecular dynamics study. Physical Chemistry Chemical Physics. 2008 Jun 19;10(30):4383-4392. doi: 10.1039/b715740a
Schulte M, Frank I. Restricted Open-Shell Kohn-Sham Theory IV: Expressions for N Unpaired Electrons. 2008 Aug 8. Epub 2008 Aug 8.


Frank I, Damianos K. Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. Journal of Chemical Physics. 2007 Mär 27;126(12):125105. doi: 10.1063/1.2711188
Grimm S, Tabatabai D, Scherer A, Michaelis J, Frank I. Chromophore localization in conjugated polymers: Molecular dynamics simulation. Journal of Physical Chemistry B. 2007 Okt 25;111(42):12053-12058. Epub 2007 Okt 4. doi: 10.1021/jp072032f
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Molecular origins of adhesive failure: Siloxane elastomers pulled from a silica surface. Physical Review B - Condensed Matter and Materials Physics. 2007 Sep 18;76(12):125420. doi: 10.1103/PhysRevB.76.125420


Frank I. Mechanically induced chemistry: New perspectives on the nanoscale. Angewandte Chemie - International Edition. 2006 Jan 30;45(6):852-854. Epub 2006 Jan 23. doi: 10.1002/anie.200504567

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