Multidecker transitional metallic sandwich clusters and their infinite one-dimensional molecular wires with D6h C6H6 as ligands have found important applications in both fundamental research and mater
Gas-phase anion photoelectron spectroscopy(PES) is combined with global structural searches[1,2] and electronic structure calculations at the B3LYP and single-point CCSD(T) levels to probe the structu
Corannulene(C20H10),a promising candidate for alkali-doped organic superconductivity having a π-electronic surface area comparable to that of pyrene or perilene,which is a bowl-shaped PAH fragment of
Gas-phase hydrogen abstraction reactions have been compared using the popular density functional theory(DFT) functional BHandHLYP/aug-cc-pVTZ/RECP level of theory,on the basis of the model reaction CH
In this work we present the vibrationally resolved absorption(ABS),spontaneous emission(EMI),electronic circular dichroism(ECD)and circularly polarized luminescence(CPL)spectra of four different hexah
Density functional theory with dispersion corrections(DFT-D)was used to study pressure-induced effects in a novel energetic HMX:2,4-dinitro-2,4-diazapentane(DNDAP)cocrystal and to understand what role
DFT/TDDFT investigation was performed on the electronic structures,basic photophysical properties and phosphorescence efficiency of a series of homoleptic triphenylamine-featured Ir(Ⅲ) complexes by al
The two-dimensional(2D)semiconductor materials and the related device fabrication have become a new focus of electronics and materials science recently.
Theoretical investigation on the relationship between electronic structures and emission properties of thermally activated delayed fluorescent(TADF) materials based on donor-acceptor type spiro-acridi