The combined CASPT2//CASSCF and CASPT2//CASSCF/Amber QM/MM methods were used to investigate the mechanism of photo-decarboxylation and photorelease of 2-Ace
We present the first-principle calculations on the electronic excitations and second-order properties of a series of Gold()Metal Ⅰ Clusters,[AuHyp2]-(Hyp=S
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic