Computational Studies on the simulation and design are playing a key role in the contemporary research in material science,which derive macroscopic performance
Light-responsive materials rely on the excited-state energy transfer(ET)processes to accomplish the long–wavelength photoluminescence thereby tuning bimole
Materials design has entered the well-applauded machine learning era.In the near future,artificial systems would be able to predict materials with desired p
Coarse-grained Molecular Dynamics(CGMD)is a powerful tool to investigate the self-assembly of lipid membrane with biomoelcules and nanoparticles.In this tal
The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane.It is found that it undergoes che