Chemistry

Computational Design of Functional Materials

In this  the special issue of the Chemistry of Materials on subject of Computational Design of Functional Materials, we have invited a spectrum of researchers, ranging from early career scientists to established experts in this field, to showcase the use of the computational techniques and the address a variety of problems in the materials chemistry. The nature of the materials studied covers the gamut from 2D transition metal dichalcogenides to oxides to hybrid framework materials and clathrate compounds. The material functions followed also span the range from semiconducting properties to the  mechanical properties to magnetic materials, radiation stability,  and materials for energy storage applications. A particularly pleasing and somewhat unanticipated aspect of these special issue is that so many of the contributions combine experimental inputs in that ways that have allowed for theory and experimental materials co-development. The era of this theory versus experiment has clearly transitioned to an era of theory and experiment.