A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge.
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DOI: 10.1021/acs.jctc.6b00998
Abstract: Periodic frameworks that possess a net charge, such as zeolites, are an important class of materials in wide use. For guest-host interactions to be simulated in these materials, partial atomic charges are often used. In… read more here.
Keywords: electrostatic potential; charge; potential fitted; model ... See more keywords