Article ID Journal Published Year Pages File Type
5382191 Chemical Physics Letters 2013 4 Pages PDF
Abstract
► We develop algorithm to extract atom-atom bridge functions from molecular simulations. ► The algorithm is based on the inverse solution of the RISM integral equations. ► The method is applied to extract the bridge functions for ambient water.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Extraction of atom-atom bridge and direct correlation functions from molecular simulations: A test for ambient water
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