The PI group’s computational facilities include five workstation clusters, allowing us to perform independent theoretical quantum chemical calculations using the Gaussian code (NMR parameters calculation for molecular cluster/ isotope fractionations), CASTEP (ab initio calculations of NMR parameters and core-electron excitation spectroscopy), Wien2K (ab initio calculations of inelastic x-ray scattering spectrum for crystalline and amorphous materials) and VASP (ab initio molecular dynamics simulation of oxide melts under pressure).