List of Publications Prof. Dr. Irmgard Frank

Showing results 31 - 40 out of 91


Kraus P, Frank I. On the dynamics of H2 adsorption on the Pt(111) surface. International Journal of Quantum Chemistry. 2017 Sept 5;117(17):e25407. Epub 2017 May 30. doi: 10.1002/qua.25407


Frank I. Nuclear motion is classical. 2016 May 23. Epub 2016 May 23.
Frank I. The chemistry induced by mechanical load. 2016 May 11. Epub 2016 May 11.


Frank I. On the Classical Description of Nuclear Motion. 2014 Feb 5. Epub 2014 Feb 5.


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.


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