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Journal of Chemical Theory and Computation 2020 / 12

Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO 2 and H 2 O

Heijmans, Koen, Tranca, Ionut C., Smeulders, David M. J., Vlugt, Thijs J. H., Gaastra-Nedea, Silvia V.
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Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00876
Date:
December, 2020
File:
PDF, 1.27 MB
2020
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