Benchmarking various types of partial atomic charges for classical all-atom simulations of metal-organic frameworks.
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DOI: 10.1039/d2nr00354f
Abstract: The density derived electrostatic and chemical (DDEC) approach for calculating the charges of atoms in a metal-organic framework (MOF) is considered to be the most accurate (yet computationally costly) one among many charge-assignment methods. Here,… read more here.
Keywords: benchmarking various; various types; types partial; metal organic ... See more keywords