Recently developed density functionals performimpressively for both thermochemistry(TC) and non-covalent interactions(NC)[1],but often require quite large(at least triple and preferably quadruple-ζ) b
The geometries and physico-chemical properties of systems containing heavy atoms,as for instance 6p ones,can be strongly affected by relativistic effects,among which one may distinguish between spin-i
In our previous work[1],a rational novel formula of electrostatic solvation energy for nonequilibrium polarization has been derived by introducing the method of constrained equilibrium state [2] in th
Approximate Hartree - Fock Hamiltonians on the Neglect of Differential Overlap(NDO) basis is revisited and rebuilt to allow combined terms in order to improve the SCF convergence and resulting calcula
Boron-dipyrromethenes(Bodipys) are a very important class of organic fluorophores which,despite their small size and rather simple structure,exhibit excellent photophysical properties such as high ext
A large amount of effort has been made all over the world in the development of embedding theories,including QM/MM [1],ONIOM [2],and quantum embedding theories [3],for the realization of large scale a
Mechanism of chemiluminescent decomposition in Adamantylideneadamantane-1,2-dioxetane(AAD) is investigated at B3LYP/6-31G* level using the Gaussian 09 program.