Publications of the Frank Group

Simulation of chemical dynamics

Showing results 21 - 30 out of 91


Frank, I. (2019). Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water. CHEMISTRYSELECT, 4(14), 4376-4381.
Frank, I. (2019). Carbon Monoxide Playing Ping Pong with a Proton: The Movie. CHEMISTRYSELECT, 4(3), 868-872.
Kraus, P., Alznauer, H. T., & Frank, I. (2019). Modelling Vibrational Dissociation of [H2–HCO]+. CHEMISTRYSELECT, 4(33), 9794-9801.,
Kraus, P., & Frank, I. (2019). Validating additive correction schemes against gradient-based extrapolations. International Journal of Quantum Chemistry, 119(16), Article e25953.


Frank, I. (2018). Ladderenes: The mechanochemistry and the photochemistry of an exciting class of substances. Chemical physics letters, 702, 76-81.
Frank, I., & Kraus, P. (2018). The tardy dance of molecular orbitals. International Journal of Quantum Chemistry, 118(20), Article e25718.
Kraus, P., Obenchain, D. A., & Frank, I. (2018). Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes. Journal of Physical Chemistry A, 122(4), 1077-1087.
Kraus, P., & Frank, I. (2018). Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces. Chemistry - A European Journal, 24(28), 7188-7199.
Kraus, P., & Frank, I. (2018). Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study. Journal of Physical Chemistry A, 122(21), 4894-4901.


Frank, I. (2017). A single-molecule reaction cascade: First-principles molecular dynamics simulation. International Journal of Quantum Chemistry, 117(16), Article e25395.