MOFSynth: A Computational Tool toward Synthetic Likelihood Predictions of MOFs.

In the past decade, high-throughput computational studies of materials have increased significantly mainly due to advances in computer capabilities and have attracted a great deal of interest. In the field of metal-organic frameworks (MOFs), over a million hypothetical MOFs have been designed in silico, yet only a small fraction of these have been synthesized. For validating the computational-hypothetical results and accelerating the progress in the field, there is a pressing need for distinguishing MOFs that are more likely to be synthesized for real-life applications.

Multiscale Theoretical Study of Sulfur Dioxide (SO) Adsorption in Metal-Organic Frameworks.

In the present work, we used DFT in order to study the interaction of SO with 41 strategically functionalized benzenes that can be incorporated in MOF linkers. The interaction energy of phenyl phosphonic acid (-POH) with SO was determined to be the strongest (-10.1 kcal/mol), which is about 2.

Surface Modification Strategy for Enhanced NO Capture in Metal-Organic Frameworks.

The interaction strength of nitrogen dioxide (NO) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal-organic frameworks (MOFs) in order to enhance their uptake of NO molecules. Among the functional groups considered, the highest interaction energy with NO (5.