List of Publications Prof. Dr. Irmgard Frank

Showing results 21 - 30 out of 91


Frank I. Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water. CHEMISTRYSELECT. 2019 Apr 16;4(14):4376-4381. Epub 2019 Apr 15. doi: 10.1002/slct.201900500
Frank I. Carbon Monoxide Playing Ping Pong with a Proton: The Movie. CHEMISTRYSELECT. 2019 Jan 23;4(3):868-872. doi: 10.1002/slct.201803630
Kraus P, Alznauer HT, Frank I. Modelling Vibrational Dissociation of [H2–HCO]+. CHEMISTRYSELECT. 2019 Sept 5;4(33):9794-9801. doi: 10.1002/slct.201902216, 10.15488/9842
Kraus P, Frank I. Validating additive correction schemes against gradient-based extrapolations. International Journal of Quantum Chemistry. 2019 Aug 15;119(16):e25953. Epub 2019 Apr 5. doi: 10.1002/qua.25953


Frank I. Ladderenes: The mechanochemistry and the photochemistry of an exciting class of substances. Chemical physics letters. 2018 Jun 16;702:76-81. Epub 2018 May 3. doi: 10.1016/j.cplett.2018.04.058
Frank I, Kraus P. The tardy dance of molecular orbitals. International Journal of Quantum Chemistry. 2018 Oct 15;118(20):e25718. Epub 2018 Sept 4. doi: 10.1002/qua.25718
Kraus P, Obenchain DA, Frank I. Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes. Journal of Physical Chemistry A. 2018 Feb 1;122(4):1077-1087. Epub 2018 Jan 19. doi: 10.1021/acs.jpca.7b10797
Kraus P, Frank I. Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces. Chemistry - A European Journal. 2018 May 17;24(28):7188-7199. Epub 2018 Apr 30. doi: 10.1002/chem.201705867
Kraus P, Frank I. Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study. Journal of Physical Chemistry A. 2018 May 31;122(21):4894-4901. Epub 2018 May 11. doi: 10.1021/acs.jpca.8b03345


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