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Published in 2021 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.0c04276
Abstract: The effect of key computational parameters of the quantum chemical approach underpinning the COSMO-SAC model is investigated, considering as target property the activity coefficients at infinite di...
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Keywords:
sac model;
cosmo sac;
computational variables;
variables performances ... See more keywords