A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

In this review, the intriguing properties of clathrate hydrates shall be discussed, as well as
their environmental impact and prospects for energy exploitation in industry. In particular, the …

Cyclopentane (CP) is often used as a hydrate former, which shows an excellent promotion
effect in hydrate-based desalination. To elucidate the guest molecule distribution and …

We report the first fully coupled quantum six-dimensional (6D) bound-state calculations of
the vibration-translation-rotation eigenstates of a flexible H 2, HD, and D 2 molecule …

We report the results of calculations pertaining to the HH intramolecular stretching
fundamentals of (pH 2) 2 encapsulated in the large cage of structure II clathrate hydrate. The …

Using first-principle calculations at B97-D/6-311++ G (2d, 2p) level, we systematically
explore the gas capacity of five standard water cavities (512, 435663, 51262, 51264, and …

The infrared spectra of sII gas hydrates have been computed using density functional theory
for the first time, at equilibrium, and under pressure. It is also the first account of a full …

Despite relevance to potential use as environmentally friendly hydrogen storage materials,
major gaps in the understanding of the structures and diffusion of hydrogen gas in clathrate …

We have employed classically propagated molecular dynamics (MD), within the framework
of density functional theory (DFT), to calculate vibrational spectral band of molecular …

Abstract “Zeolite-ice” is cavities structure constructed by water molecules that held together
by hydrogen-bonds, formed by propane remove from propane hydrate, which structure is …