Institut für Physikalische und Theoretische Chemie
Neueste Zugänge
-
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 ... -
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 ... -
Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights
(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 ... -
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 ... -
Activity coefficients of binary methanol alcohol mixtures from cluster weighting
(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
(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>, ...
RSS 1.0