On the Importance of a Precise Crystal Structure for Simulating Gas Adsorption in Nanoporous Materials
Physical Chemistry Chemical Physics
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We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks anticipated to have low flexibility.
Lawler, K. V.,
Forster, P. M.
On the Importance of a Precise Crystal Structure for Simulating Gas Adsorption in Nanoporous Materials.
Physical Chemistry Chemical Physics, 17(29),