Search for dissertations about: "global minima hopping"

Found 1 swedish dissertation containing the words global minima hopping.

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

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

   Abstract : 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. READ MORE