BACKGROUND Porous materials are important in established processes such as catalysis
and molecular separations and in emerging technologies for energy and health. Porous …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

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 …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

The Universal Force Field (UFF)(Rappé et al., J. Am. Chem. Soc. 1992) provides a general
approach to molecular mechanics for molecules and materials composed of elements …

A novel class of metal organic frameworks (MOFs) has been synthesized from Cu-acetate
and dicarboxylic acids using liquid phase epitaxy. The SURMOF-2 isoreticular series …

In this contribution the development, definition and selected applications of a new force field
(FF) for metal‐organic frameworks MOF‐FF is presented. MOF‐FF is fully flexible and is …

The development of first-principles-quality reactive atomistic potentials for organic–inorganic
hybrid materials is still a substantial challenge because of the very different physics of the …

Metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) consist of
molecular building blocks being stitched together by strong bonds. They are well known for …

The concept of reticular chemistry is investigated to explore the applicability of the formation
of Covalent Organic Frameworks (COFs) from their defined individual building blocks. Thus …