By combining metal nodes with organic linkers we can potentially synthesize millions of
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …

The acceleration in design of new metal organic frameworks (MOFs) has led scientists to
focus on high-throughput computational screening (HTCS) methods to quickly assess the …

A recent report from the United Nations has warned about the excessive CO2 emissions and
the necessity of making efforts to keep the increase in global temperature below 2° C …

Materials development has historically been driven by human needs and desires, and this is
likely to continue in the foreseeable future. The global population is expected to reach ten …

Abstract Machine learning (ML) is the field of computer science where computing systems
are trained to perform an analysis of provided data to reveal previously unseen trends and …

The low volumetric density of hydrogen is a major limitation to its use as a transportation
fuel. Filling a fuel tank with nanoporous materials, such as metal–organic frameworks …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Using molecular simulation for adsorbent screening is computationally expensive and thus
prohibitive to materials discovery. Machine learning (ML) algorithms trained on fundamental …

The burgeoning field of metal− organic frameworks or porous coordination polymers has
received increasing interest in recent years. In the last decade these microporous materials …

Nanoporous materials (NPMs) could be used to store, capture, and sense many different
gases. Given an adsorption task, we often wish to search a library of NPMs for the one with …