Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation
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DOI: 10.1016/j.chemphys.2020.111056
Abstract: Abstract The trans–gauche isomerization reaction of model 1,2-dichloroethane in water and ethylene glycol)EG(was studied by molecular dynamics (MD) simulation. With low barrier height, the reaction in EG was slower than that in water, and their… read more here.
Keywords: slow structural; molecular dynamics; isomerization reaction; reaction ... See more keywords