Publikationen der AG Frank

Simulation chemischer Dynamik

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


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


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


Alznauer, T., & Frank, I. (2012). Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. Vorabveröffentlichung online.
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. Vorabveröffentlichung online.


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