List of Publications Prof. Dr. Irmgard Frank
2014
Frank I. On the Classical Description of Nuclear Motion. 2014 Feb 5. Epub 2014 Feb 5.
2012
Alznauer T, Frank I. Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. 2012 Aug 24. Epub 2012 Aug 24.
Coughtrie DJ, Frank I, Friedrichs J. First-principles simulation of a photoinduced carbocation formation. Chemical Physics. 2012 Jun 19;402:69-73. Epub 2012 Apr 10. doi: 10.1016/j.chemphys.2012.04.003
Hofbauer F, Frank I. CPMD simulation of a bimolecular chemical reaction: Nucleophilic attack of a disulfide bond under mechanical stress. Chemistry - a European journal. 2012 Dec 14;18(51):16332-16338. Epub 2012 Oct 30. doi: 10.1002/chem.201202065
Hofbauer F, Frank I. Electrolysis of water in the diffusion layer: First-principles molecular dynamics simulation. Chemistry - A European Journal. 2012 Jan 2;18(1):277-282. Epub 2011 Dec 8. doi: 10.1002/chem.201002094
Schulte M, Frank I. Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. 2012 Aug 24. Epub 2012 Aug 24.
2011
Lupton EM, Frank I. Mechanically induced chemistry: First principles simulation. In Chemical Modelling Applications and Theory. Royal Society of Chemistry. 2011. p. 99-126. (Chemical Modelling). doi: 10.1039/9781849732789-00099
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
2010
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 Sep 6. doi: 10.1002/cphc.201000460
