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.