Recent advances in the computational chemistry of soft porous crystals

TL;DR

This paper reviews recent progress in computational chemistry techniques applied to soft porous crystals, emphasizing their dynamic behavior, structural flexibility, and the challenges these features pose for modeling.

Contribution

It provides a comprehensive overview of recent methodological advances and studies addressing the complex behavior of flexible nanoporous materials like metal-organic frameworks.

Findings

Highlighting the dynamic nature of soft porous crystals.

Addressing computational challenges in modeling flexible frameworks.

Summarizing recent progress in the field.

Abstract

Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the large-scale structural changes upon external physical or chemical stimulation, and the presence of defects and disorder. The wide variety of behavior demonstrated in soft porous crystals, including the topical class of metal-organic frameworks, opens new challenges for computational chemistry methods at all scales.