The editors of Chemical Physics Reviews evaluated the article “Computational Quantum Chemistry of Metal–Organic Frameworks” by Indrani Choudhuri, Jingyun Ye, and Donald G. Truhlar [Chem. Phys. Rev. 4, article no. 031304 (2023); doi.org/10.1063/5.0153656] as one of the journal’s best, and they chose to promote it as a Feature Article. The article is discussed in “Computational methodologies hunt for elusive metal-organic frameworks” by Amy Thompson [Scilight 2023 (32); doi.org/10.1063/10.0020716].
Metal–organic frameworks (MOFs) exhibit exceptional properties suitable for a wide range of applications, including gas separation and storage, heterogeneous catalysis, photocatalysis, and electrocatalysis. Computational modeling has emerged as a valuable and efficient tool for comprehending and designing MOFs and explicating their functional behavior. In this review, we outline various computational methodologies, especially Kohn–Sham density functional theory, for determining the structural, electronic, and magnetic properties of MOFs, and we survey selected illustrative applications of these methods. The combination of state-of-the-art computational methods reviewed in the article with more comprehensive experimental data obtained through advanced instrumentation and characterization techniques is expected to yield a deeper understanding of current MOF applications and enable rational design of MOFs with enhanced functionalities.
