First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, β- and γ-Ca(PO₃)₂. Combination with MAS-J Experiments

Abstract

First principles calculations of 31P NMR parameters allow full characterization of biocompatible Ca(PO3)2 phases. A “bridge” is established between NMR experimental data and calcium phosphate structures through the FPC-NMR approach (first principles calculations-NMR). We believe that this approach can be extended to a large panel of structures in the frame of biocompatible materials.