Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach

Shi Li, Balaji Sesha Sarath Pokuri, Sean M. Ryno, Asare Nkansah, Camron De'vine, Baskar Ganapathysubramanian, Chad M. Risko. Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach. Journal of Chemical Information and Computer Sciences, 60(3):1424-1431, 2020. [doi]

Abstract

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