Article ID Journal Published Year Pages File Type
5382944 Chemical Physics Letters 2012 6 Pages PDF
Abstract
► Electrostatic potential (ESP) derived charge operator for QM/MM calculations. ► Short-range ES interactions are overestimated due to the neglect of charge penetration effects. ► Development of a screened version of the ESP charge operator. ► Explicit account of charge penetration effects at short range. ► Test calculations for typical ions in aqueous solution.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Including charge penetration effects into the ESP derived partial charge operator
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