Search for dissertations about: "CAS-srDFT"

Found 1 swedish dissertation containing the word CAS-srDFT.

2. 1. Reaction mechanism of metalloenzymes studied by theoretical methods

   Author : Geng Dong; Beräkningskemi; []
   Keywords : Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

   Abstract : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. READ MORE