List of Publications Prof. Dr. Irmgard Frank
Showing results 31 - 40 out of 97
2018
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 Feb 21. 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
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 Sept 5;117(17):e25407. Epub 2017 May 30. doi: 10.1002/qua.25407
2016
Frank I. Nuclear motion is classical. 2016 May 23. Epub 2016 May 23.
Frank I. The chemistry induced by mechanical load. 2016 May 11. Epub 2016 May 11.
2014
Frank I. On the Classical Description of Nuclear Motion. 2014 Feb 5. Epub 2014 Feb 5.
