Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal–Organic Frameworks
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Pan Stanford
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1. Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials;Advanced Theory and Simulations;2019-09-23
2. Ab Initio Evaluation of Henry Coefficients Using Importance Sampling;Journal of Chemical Theory and Computation;2018-10-30
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