Being an important biomimetic model catalyst for water oxidation,the dimanganese molecular complex [H2O(terpy)-MnⅢ(μ-O)2MnIV(terpy)OH2]3+(complex 1,terpy
The charge carrier mobilities and singlet fission(SF)dynamic process in newly synthesized three thienoquinoidal compounds(ThBF,TThBF and BThBF)are theoretic
We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density func-tional theory by using a nonempirical scaling correction app
The adsorption of oxygenated chemicals(methanol,dimethyl ether,prop ionaldehyde)in channel structure of FAU type zeolite β cage,as well as the modification
In the past few decades,much effort has been devoted to estimate accurate protein-ligand binding affinity,which is a central challenge in structure-based dr
We revealed the origin of the structural features of a series of tetrasilacyclobutadiene analogues[1] based on a detailed study of their electronic structur