With more and more accurate electronic structure methods at hand, the inclusion of anharmonic effects in the post-processing of such data towards thermochemical properties is the next step. In this context, the description of anharmonicity has been an important topic of physical chemistry and chemical…
Cambridge: The Royal Society of Chemistry, 2024-08-26
Descriptors derived from atomic structure and quantum chemical calculations for small molecules representing polymer repeat elements were evaluated for machine learning models to predict the Hildebrand solubility parameters of the corresponding polymers. Since reliable cohesive energy density data and…