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.
Inverse sandwich-type dinuclear transition metal complexes(ISTCs)draw great interests in coordination chemistry organometallic chemistry,and physical chemistry because of their characteristic geometri
Atmospheric aerosol particles are among the most interesting and challenging research topics in physics and chemistry for several reasons.Depending on their composition,they may have adverse health ef
The molecular aggregation structure of three D-A cocrystal complexes based on substituted distyrylbenzenes(DSB) was studied by density functional theory calculation.