Publikationsliste Prof. Dr. Irmgard Frank
Zeige Ergebnisse 21 - 30 von 95
2020
Frank I, Siekmann D. First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale. ChemistrySelect. 2020 Mai 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 Mär 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 Sep 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
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 Mai 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 Okt 15;118(20):e25718. Epub 2018 Sep 4. doi: 10.1002/qua.25718
