List of Publications Prof. Dr. Irmgard Frank
Showing results 51 - 60 out of 92
2009
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
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.
2007
Frank I, Damianos K. Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. Journal of Chemical Physics. 2007 Mar 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 Oct 25;111(42):12053-12058. Epub 2007 Oct 4. doi: 10.1021/jp072032f
