List of Publications Prof. Dr. Irmgard Frank
Showing results 21 - 30 out of 97
2020
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: 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: 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: 10.1002/slct.202000574
Frank I. Some simple facts about water: CPMD simulation. Molecular physics. 2020 Aug 6;118(21-22):e1802074. doi: 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: 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. Epub 2020 Feb 20. doi: 10.1039/d0cp00334d
2019
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
