26 citations · 43 across the 3 of their papers we have counts for
4 papers
Hydrogen Bonding in Protic Ionic Liquids: Structural Correlations, Vibrational Spectroscopy, and Rotational Dynamics of Liquid Ethylammonium Nitrate
Tobias Zentel, Viviane Overbeck, Dirk Michalik +2
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. E…
Properties of Hydrogen Bonds in the Protic Ionic Liquid Ethylammonium Nitrate. DFT versus DFTB Molecular Dynamics
Tobias Zentel, Oliver Kühn
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density fun…
Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations
Tobias Zentel, Oliver Kühn
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary…
A Network Approach to Unravel Correlated Ion Pair Dynamics in Protic Ionic Liquids. The Case of Triethylammonium Nitrate
Tobias Zentel, Oliver Kühn
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on th…