Gas adsorption in metalÀorganic frameworks (MOFs) has been one of the most actively
studied applications of this new and exciting class of materials. Applications of adsorption in …

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 …

In this introductory review, we give an overview of the computational chemistry methods
commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the …

Metal-organic frameworks represent a new class of materials that may solve the hydrogen
storage problem associated with hydrogen-fueled vehicles. In this first definitive guide to …

Porous materials such as metal–organic frameworks (MOFs) and zeolitic imidazolate
frameworks (ZIFs) offer considerable potential for separating a variety of mixtures such as …

Configurational-bias grand-canonical transition-matrix Monte Carlo simulations are
conducted to investigate various thermophysical properties, such as phase coexistence …

This paper discusses the application of object-oriented programming (OOP) design
concepts to the development of molecular simulation code. A number of new languages …

The design and development of many emerging separation and catalytic process
technologies require a proper quantitative description of diffusion of mixtures of guest …

The use of the osmotic thermodynamic model, combined with a series of methane and
carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding …

We use periodic DFT calculations to compute the total energy of known zeolitic imidazole
frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total …