List of Publications Prof. Dr. Irmgard Frank

Frank I, Genuit S, Matz F, Oschinski H. Ammonia, water, and hydrogen: Can nuclear motion be described classically? International Journal of Quantum Chemistry. 2020 Feb 15;120(7). e26142.

doi.org/10.1002/qua.26142

Frank I. Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives. CHEMISTRYSELECT. 2020 Feb 10;5(6):1872-1877.

doi.org/10.1002/slct.202000066

Frank I, Siekmann D. First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale. ChemistrySelect. 2020 May 4;5(17):5109-5116.

doi.org/10.1002/slct.202000574

Frank I. Some simple facts about water: CPMD simulation. Molecular physics. 2020 Aug 6;118(21-22). e1802074.

doi.org/10.1080/00268976.2020.1802074

Kiakojouri A, Nadimi E, Frank I. Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides. Molecules (Basel, Switzerland). 2020 Nov 19;25(22). 5415.

doi.org/10.3390/molecules25225415

Kraus P, Obenchain DA, Herbers S, Wachsmuth D, Frank I, Grabow JU. Xe⋯OCS: Relatively straightforward? Physical Chemistry Chemical Physics. 2020 Mar 14;22(10):5615-5624.

doi.org/10.1039/d0cp00334d

Frank I. Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water. CHEMISTRYSELECT. 2019 Apr 16;4(14):4376-4381.

doi.org/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.org/10.1002/slct.201803630

Kraus P, Alznauer HT, Frank I. Modelling Vibrational Dissociation of [H₂–HCO]⁺. CHEMISTRYSELECT. 2019 Sep 6;4(33):9794-9801.

doi.org/10.1002/slct.201902216

Kraus P, Frank I. Validating additive correction schemes against gradient-based extrapolations. International Journal of Quantum Chemistry. 2019 Aug 15;119(16). e25953.

doi.org/10.1002/qua.25953