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Dominik Gond

As seen in: Royal Society of Chemistry
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Articles

CHAOS - A Large-scale Database for σ-Profiles and Other Molecular Descriptors Click to copy article link Article link copied!

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By Dominik Gond, Justus Arweiler, Thomas Specht
| dx.doi.org
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Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors

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By Nicolas Hayer, Thomas Specht, Justus Arweiler, Dominik Gond
| Royal Society of Chemistry Verified
Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors In this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quantifying the pairwise similarity of components, which we achieve by comparing quantum-chemical descriptors of the components, namely σ-profiles.
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