TADF materials have been intensively explored as one of the most promising third-generation electrofluorescence materials for applications in modern organic
We have investigated the aluminum clusters with both quantum real time TDDFT and classical FDTD method.The absorption spectra of the optimized aluminum clus
This work aims to explore the intrinsic properties of two-dimensional(2D)-layered perovskites,(PEA)2PbI4(N)and Cs2PbI4(N),and demonstrating how their struct
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