Sökning: "Big-QM"

Hittade 1 avhandling innehållade ordet Big-QM.

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

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

   Sammanfattning : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. LÄS MER