Browsing by Subject "Quasi-Relativistic effects"
Now showing items 1-1 of 1
-
(2012)Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local ...