We designed a series of 27 complexes consisting of superhalogens(MgnCl2n+1)and Br(o)nsted acid(HX,X=F,Cl,Br),which were systemically investigated via high-level ab initio and DFT calculations.
A new Static-Dynamic-Static second order perturbation theory(SDSPT2)[1] based multi-reference Correlation computations have been implemented with the involvements of Graphical Uni tary Group Approach(
By applying first-principles method based on density functional theory combined with non-equilibrium Greens function(NEGF),we study the effect of torsion angle on the electronic transport properties o
Possessing the ability of converting heat into electricity and vice versa,thermoelectric materials can have a remarkable role in coping with the recent global energy issues.[1] Currently,organic therm
Surface O removal by H and CO as well as the mechanisms of H-and OH-assisted CO activation and the consecutive C-C coupling on the flat Co(0001)surface have been computed at the level of periodic RPBE
Disordered semiconductors have been productively explored in experiments for their important roles in band gap engineering.However,accurate first-principles treatment of such systems is challenging si
We revealed the origin of the structural features of a series of tetrasilacyclobutadiene analogues[1] based on a detailed study of their electronic structure and the pseudo Jahn-Teller effect(PJTE).
The adsorption of oxygenated chemicals(methanol,dimethyl ether,prop ionaldehyde)in channel structure of FAU type zeolite β cage,as well as the modification mechanism of Zn/Ca isomorphous substitution
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 drug design.