Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set - researchr publication

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Marek Freindorf, Jiali Gao. Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set. Journal of Computational Chemistry, 17(4):386-395, 1996. [doi]

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