Sökning: "global minima hopping"

Hittade 1 avhandling innehållade orden global minima hopping.

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

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

    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