Institut für Physikalische und Theoretische Chemie: Auflistung Institut für Physikalische und Theoretische Chemie nach Klassifikation (DDC) "ddc:540"
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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 ... -
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 ...