Publications of the Frank Group

Simulation of chemical dynamics

Showing results 31 - 40 out of 91


Kraus, P., & Frank, I. (2017). On the dynamics of H2 adsorption on the Pt(111) surface. International Journal of Quantum Chemistry, 117(17), Article e25407.


Frank, I. (2016). Nuclear motion is classical. Advance online publication.
Frank, I. (2016). The chemistry induced by mechanical load. Advance online publication.


Frank, I. (2014). On the Classical Description of Nuclear Motion. Advance online publication.


Alznauer, T., & Frank, I. (2012). Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. Advance online publication.
Coughtrie, D. J., Frank, I., & Friedrichs, J. (2012). First-principles simulation of a photoinduced carbocation formation. Chemical Physics, 402, 69-73.
Hofbauer, F., & Frank, I. (2012). CPMD simulation of a bimolecular chemical reaction: Nucleophilic attack of a disulfide bond under mechanical stress. Chemistry - a European journal, 18(51), 16332-16338.
Hofbauer, F., & Frank, I. (2012). Electrolysis of water in the diffusion layer: First-principles molecular dynamics simulation. Chemistry - A European Journal, 18(1), 277-282.
Schulte, M., & Frank, I. (2012). Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen. Advance online publication.


Lupton, E. M., & Frank, I. (2011). Mechanically induced chemistry: First principles simulation. In Chemical Modelling Applications and Theory (pp. 99-126). (Chemical Modelling; Vol. 8). Royal Society of Chemistry.