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

In the last two decades, metal organic frameworks (MOFs) have gained significant attention
as adsorbent and membrane materials for gas separations. Due to the large number and …

Conventional separation technologies to separate valuable commodities are energy
intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining …

Thermostats/barostats that maintain temperature/pressure as constant (on average) in
molecular dynamics (MD) simulations are essential for simulating isothermal-isochoric …

Metal–organic frameworks (MOFs) are a class of crystalline porous materials that exhibit a
vast chemical space owing to their tunable molecular building blocks with diverse …

Rational design of high-performance stable metal–organic framework (MOF) membranes is
challenging, especially for the sustainable treatment of hypersaline waters to address critical …

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled
and analyzed as a part of an update to the Computation-Ready, Experimental Metal …

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …

A huge challenge facing scientists is the development of adsorbent materials that exhibit
ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas …

The development of computational methods to explore crystalline materials has received
significant attention in the last decades. Different codes have been reported to help …