Publikationsliste Prof. Dr. Irmgard Frank
Zeige Ergebnisse 31 - 40 von 92
2017
Frank I. A single-molecule reaction cascade: First-principles molecular dynamics simulation. International Journal of Quantum Chemistry. 2017 Aug 15;117(16):e25395. Epub 2017 Apr 24. doi: 10.1002/qua.25395
Kraus P, Frank I. On the dynamics of H2 adsorption on the Pt(111) surface. International Journal of Quantum Chemistry. 2017 Sep 5;117(17):e25407. Epub 2017 Mai 30. doi: 10.1002/qua.25407
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.