HAL (France)
open access
Studies of the structure and formation of deep eutectic solvents using molecular dynamics and fragmentation simulations
This thesis investigated the nature of deep eutectic solvents (DES) with use of computationalmethods such as molecular dynamics(MD) and quantum chemistry (QC). In thefirst chapter the potential formation of a natural DES by the metabolites in the lichenEvernia Prunastri were investigated in order to
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