Adsorptive separations by nanoporous materials are major industrial processes. The
industrial importance of solid adsorbents is only expected to grow due to the increased focus …

Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …

We present enhancements in Monte Carlo simulation speed and functionality within an open-
source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant …

Our objective is to search a large candidate set of covalent organic frameworks (COFs) for
the one with the largest equilibrium adsorptive selectivity for xenon (Xe) over krypton (Kr) at …

Defect engineering has developed over the last decade to become an inimitable tool with
which to shape Metal-Organic Framework (MOF) chemistry; part of an evolution in the …

The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …

Molecular simulation is an invaluable tool to predict and understand the usage of metal–
organic frameworks (MOFs) for gas storage and separation applications. Accurate partial …

The oxidative desulfurisation (ODS) process is a subject of considerable interest at present
due to the mild reaction conditions, good selectivity, and significant removal efficiency for …

The movement of molecules (ie diffusion) within angstrom-scale pores of porous materials
such as metal-organic frameworks (MOFs) and zeolites is influenced by multiple complex …

Since the isolation of graphene, the interest in two-dimensional (2D) materials has been
steadily growing thanks to their unique chemical and physical properties, as well as their …