Clathrate hydrates have the ability to encapsulate atoms and molecules within their cavities,
and thus they could be potentially large storage capacity materials. The present work studies …

The encapsulation of icosahedral closo-dicarbadodecaborane (o-, m-, and p-carboranes,
Cb) as guest molecules at the intrinsic cavities of the three isostructural tetrahedral cages …

Dual (thermodynamic and kinetic) inhibition effects of piperazine (PZ) and hydrazine (HZ),
two representative diamines, on the formation of CH 4 hydrate were investigated, primarily …

The design of porous materials for the recognition of multiple hydrocarbons is highly
desirable for the energy‐efficient separation and recognition of chemical feedstock. Herein …

A charge-neutral tetrahedral [(Pd3X) 4L6] cage assembly built from a trinuclear polyhedral
building unit (PBU),[Pd3X] 3+, cis-blocked with an imido P (V) ligand,[(N i Pr) 3PO] 3–(X3–) …

The encapsulation of noble gas atoms, helium, neon, argon and krypton in dodecahedral
(DD) and its fused cages is studied using the dispersion corrected density functional …

The structure, stability and occupancy of methane hydrates were studied by the method of
ab initio molecular dynamics simulation combined with quantum chemistry calculation. The …

A primary criterion for the design of polyhedral metal–organic cages is the requirement of
geometrically matched pairs of metal ions and ligand moieties. However, understanding the …

The encapsulation of H 2, CO 2 and CH 4 in various single and fused water cages is studied
using dispersion corrected density functional B97-D with cc-pVTZ basis set. Single and …

CH 4–CO 2 replacement technique is one promising method for both recovering CH 4 and
sequestering CO 2. To understand the replacement microscopic mechanism, we performed …