Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …

This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …

The energy costs associated with large-scale industrial separation of light hydrocarbons by
cryogenic distillation could potentially be lowered through development of selective solid …

Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …

Metal-organic frameworks can offer pore geometries that are not available in zeolites or
other porous media, facilitating distinct types of shape-based molecular separations. Here …

Analogous to the way the Human Genome Project advanced an array of biological sciences
by mapping the human genome, the Materials Genome Initiative aims to enhance our …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

In this work, MOF bulk properties are evaluated and compared using several force fields on
several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66 …

Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

Shape selectivity is a simple concept: the transformation of reactants into products depends
on how the processed molecules fit the active site of the catalyst. Nature makes abundant …