3 years ago

Cover Image, Volume 38, Issue 23

Cover Image, Volume 38, Issue 23
Traditional force fields often use Lennard-Jones potential to describe van der Waals interactions. On page 1991, Wei-Qiao Deng and colleagues explain how they developed an accurate van der Waals force field based on Morse potentials. The parameters were derived by fitting highly precise quantum mechanics calculations. This force field can be applied to investigate phenomena related to van der Waals interactions, such as the adsorption performance inside porous materials which include covalent organic frameworks, zeolites and metal organic frameworks. (DOI: 10.1002/jcc.24832)

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24889

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