Publikationen: Auflistung Publikationen nach Titel
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Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts
(2023-11-16)While so far it has been possible to calculate vibrational spectra of mixtures at a particular composition, we present here a novel cluster approach for a fast and robust calculation of mole fraction dependent infrared and ... -
Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water
(2018-08)With the aid of ab initio molecular dynamics simulations, we investigate an ionic liquid (IL) mixture composed of three components 1-butyl-3-methylimidazolium [C<sub>4</sub>C<sub>1</sub>Im]<sup>+</sup>, ... -
A Quantum Cluster Equilibrium Theory for Multi-Component Liquids
(2024-02-19)In this work, we present a new theory to treat multi-component liquids based on quantum-chemically calculated clusters. The starting point is the binary quantum cluster equilibrium theory that is able to treat binary ... -
Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation
(2020-06-08)Regeneration of the hoof keratin from ionic liquids was never successful in the past because the ionic liquids were not strong enough. However, this biomaterial starts to play a central role for the preparation of biofilms ...
