Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

By Benjamin J. Bucior, N. Bobbitt, Timur Islamoglu, S. Goswami, Arun Gopalan, T. Yildirim, O. Farha, N. Bagheri, Randall Q. Snurr. Molecular Systems Design & Engineering, 2019

160 citations recorded by the source corpus.

A new, energy-based descriptor for porous materials is highly predictive for hydrogen adsorption using an interpretable regression model.

Subfields: Inorganic Chemistry, Materials Chemistry, Process Chemistry and Technology

View Paper: https://www.semanticscholar.org/paper/b0077eed0fa270e0ee0cc964df1cca64ea2bb0b6