most citedHydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

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physics.chem-ph2016★ 17 cited

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…