Theoretical prediction of thermal and electronic properties of metal-organic frameworks

Computational studies on metal-organic frameworks (MOFs) have immensely helped researchers optimize their performance through the prediction and elucidation of different physical/chemical phenomena. This article discusses the recent advances in the applications of computational methods for the analysis of electronic and thermal properties of MOFs based on the theoretical calculations of their properties like band gap, conductivity, thermal expansion coefficient, heat capacity, thermal conductivity, and entropy. This review article is thus expected to help researchers in related research areas explore different simulation tools for prediction and verification of MOF-related experimental data.