Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation
Sign Up to like & getrecommendations! 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... read more here.
Keywords: sac model; cosmo sac; computational variables; variables performances ... See more keywords
The role of computational results databases in accelerating the discovery of catalysts
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DOI: 10.1038/s41929-018-0176-4
Abstract: Databases of computational results hold high promise for accelerating catalysis research. Still, many challenges remain and consensus on facets such as metadata, reliability and curation is crucial to transform the hype into an attractive technology. read more here.
Keywords: results databases; accelerating discovery; computational results; databases accelerating ... See more keywords
The role of computational models in mechanobiology of growing bone
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Bioengineering and Biotechnology"
DOI: 10.3389/fbioe.2022.973788
Abstract: Endochondral ossification, the process by which long bones grow in length, is regulated by mechanical forces. Computational models, specifically finite element models, have been used for decades to understand the role of mechanical loading on… read more here.
Keywords: mechanobiology growing; role; endochondral ossification; computational models ... See more keywords