Describing non-covalent interactions (NCIs) has shown to be of paramount importance in
many areas of theoretical chemistry and related disciplines, such as biochemistry and …

This paper analyzes the structural, energetic and mechanical properties of carbon dioxide
hydrate clathrates calculated using finite cluster and periodic ab initio density-functional …

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 …

This work uses density functional theory (DFT) to investigate the poorly characterized
structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane …

Characterization of hydrogen bonds in CH4–(H2O) 12 clusters was carried out by using
several quantum chemistry tools. An initial stochastic search provided around 2 500 000 …

可燃冰作为21 世纪最具有价值的能源之一, 备受世界关注. 通过分析可燃冰的结构,
形成条件及状态以及开采困难, 结合可燃冰的研究原则, 总结了国内国外相关研究进展以及研究 …

At present, the study of diverse habitable environments of astrobiological interest has
become a major challenge. Due to the obvious technical and economical limitations on in …

On the basis of results from exhaustive first-principles simulations, we report a thorough
description of the recently identified high pressure phase of the CO2 hydrate, and provide an …

Understanding solvation interactions is a key problem for many industrial fields: from
pharmaceutical to material sciences. From a quantum mechanical viewpoint, two main …

Gas hydrates will play an important role in the energy landscape of the future due to their
promising potential as vast energy sources, as energy storage materials, and in carbon …