Search for dissertations about: "rongzhen liao"

Found 1 swedish dissertation containing the words rongzhen liao.

2. 1. Quantum Chemical Cluster Modeling of Enzymatic Reactions

   Author : Rongzhen Liao; Fahmi Himo; Robert Deeth; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; cluster approach; density functional theory; B3LYP; enzyme; mechanism; dinuclear; trinuclear; zinc; tungsten; hydrolysis; decarboxylation; formaldehyde oxidation; hydration; methyl transfer; Quantum chemistry; Kvantkemi; organisk kemi; Organic Chemistry;

   Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE