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1. 1. Theoretical Investigations of C–O Activation in Biomass

   Författare :Pemikar Srifa; Joseph Samec; Supa Hannongbua; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT calculations; global minima hopping; reactive force field; lignin; palladium; nucleophilic substitution; organisk kemi; Organic Chemistry;

   Sammanfattning : This thesis focuses on using computational chemistry approaches to study how biobased molecules interact with both homo- and heterogeneous catalysts. The reaction mechanisms of such transformations have also been studied. LÄS MER