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Effects of the CO(2) Guest Molecule on the sI Clathrate Hydrate Structure

This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by the exchange-hole dipole moment method. The stabil...

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Publicat a:Materials (Basel)
Autors principals: Izquierdo-Ruiz, Fernando, Otero-de-la-Roza, Alberto, Contreras-García, Julia, Prieto-Ballesteros, Olga, Recio, Jose Manuel
Format: Artigo
Idioma:Inglês
Publicat: MDPI 2016
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5457105/
https://ncbi.nlm.nih.gov/pubmed/28773898
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma9090777
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