Publikationsliste Prof. Dr. Irmgard Frank
2016
Frank I. Nuclear motion is classical. 2016 Mai 23. Epub 2016 Mai 23.
Frank I. The chemistry induced by mechanical load. 2016 Mai 11. Epub 2016 Mai 11.
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 Dez 14;18(51):16332-16338. Epub 2012 Okt 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 Dez 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. S. 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
