InstitutePeopleIrmgard Frank
List of publications

List of Publications Prof. Dr. Irmgard Frank

Showing entries 31 - 40 out of 88
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Alznauer T, Frank I. Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. 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.

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.

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.

Schulte M, Frank I. Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. 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).

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.


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.

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.

Hofbauer F, Frank I. Disulfide bond cleavage: A redox reaction without electron transfer. Chemistry - A European Journal. 2010 May 3;16(17):5097-5101.


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