Porous organic cages (POCs) have emerged as a new sub-class of porous materials that
stand out by virtue of their tunability, modularity, and processability. Similar to other porous …

Most nanoporous materials with molecular-scale pores are composed of directional covalent
or coordination bonds, such as porous metal–organic frameworks and organic network …

In this short review, we discuss the recent application of molecular modelling and electronic
structure calculations to the study of porous organic molecular materials. We focus on the …

Porous organic cages (POCs) represent a notable category of porous materials, showing
remarkable material properties due to their inherent porosity. Unlike extended frameworks …

Density functional theory has been used to study single to multiple site behavior of
metallocene catalysts for olefin polymerization using (CpPr) 2Hf (R) 2 and (CpPr) 2Zr (R) 2 …

This study employs computational reaction finding tools to probe the unique biphilic
reactivity between ammonia-borane (AB) and CO2. The results show that sequential …

There has been considerable interest in recent times to develop transition metal complex
systems that can demonstrate metal–ligand cooperativity. It has recently been shown (Wass …

Calculations with density functional theory (DFT) and MP2 have been done to investigate
the potential of recently synthesized durable zero-dimensional (OD) nitrogen-based cage …

The computational cost of quantum chemical methods grows rapidly with increasing level of
theory and basis set size. At increasing costs, higher accuracies can be reached, forcing a …

Several approaches have been investigated in recent years in the area of small molecule
activation. The current work introduces a new concept in this field: that of molecular cages …