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Cover Image, Volume 34, Issue 2
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23202
Subject(s) - cover (algebra) , hydrate , van der waals force , methane , image (mathematics) , hydrogen bond , volume (thermodynamics) , variety (cybernetics) , molecule , chemistry , computer science , physics , thermodynamics , artificial intelligence , organic chemistry , mechanical engineering , engineering
The cover image shows the structure of methane hydrate, a form of water ice containing a large amount of methane within a crystal structure of water. Accurate description of hydrogen‐bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates. On page 121 , Yuan Liu, Jijun Zhao, Fengyu Li, and Zhongfang Chen assess the performance of a variety of exchange‐correlation functionals and various basis sets in describing the non‐covalent interactions in methane hydrates.