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Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water
Macchieraldo, Roberto; Esser, Lars; Elfgen, Roman; Voepel, Pascal; Zahn, Stefan; Smarsly, Bernd M.; Kirchner, Barbara (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>, ...
Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation
Apostolidou, Christina (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 ...
Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights
Qu, Zheng-Wang; Zhu, Hui; Katsyuba, Sergey; Mamedova, Vera L.; Mamedov, Vakhid A.; Grimme, Stefan (2020-07-01)
Efficient synthesis of 3-arylquinolin-2(1H)-ones and N-(2-carboxyaryl)-oxalamides from protic acid-catalyzed rearrangements of 3-aryloxirane-2-carboxamides was achieved recently but not well understood. In contrast to the ...
Activity coefficients of binary methanol alcohol mixtures from cluster weighting
Kirchner, Barbara; Ingenmey, Johannes Carl Maria; Marchelli, Gwydyon (2020-07-23)
The hydrogen bond network of different small alcohols is investigated via cluster analysis. Methanol/alcohol mixtures are studied with increasing chain length and branching of the molecule. Those changes can play an important ...
Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts
Blasius, Jan; Drysch, Katrin; Pilz, Frank Hendrik; Frömbgen, Tom; Kielb, Patrycja; Kirchner, Barbara (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 ...
A Quantum Cluster Equilibrium Theory for Multi-Component Liquids
Frömbgen, Tom; Drysch, Katrin; Zaby, Paul; Dölz, Jürgen; Ingenmey, Johannes; Kirchner, Barbara (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 ...