A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).

Finally, data are processed and analyzed using a computer. In this study, the solid-state DFT calculations of melatonin and 5-HTP were con-ducted using the Cambridge Sequential Total Energy Package ...

School of Chemical Engineering and Technology, Tianjin Key Laboratory of Clean Energy and Pollutant Control, Hebei University of Technology, Tianjin 300401, China ...

计算细节 采用 CASTEP 程序进行密度泛函理论（DFT）计算，使用广义梯度近似（GGA）的 Perdew-Burke-Ernzerhof（PBE）泛函和超软赝势描述电子交换关联势，考虑范德华相互作用，设置能量、最大位移和最大力的收敛标准，对 MoS?（2H）、MoS?（1T）、In-O-MoS?和 In-O-MoS?@ ...

Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.