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In Silico Understanding of the Hydrogen Bond Network in Organic Solvent Mixtures
(2022-05-20)
In the framework of green chemistry, it is fundamental to further investigate the intermolecular interactions that define the dynamics and structure of liquids and their mixtures. Among those, the hydrogen bond in particular ...
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 ...