GFN-xTB Based Computations Provide Comprehensive Insights into Emulsion Radiation-Induced Graft Polymerization

In this article, a deep insight into emulsion radiartion-induced graft polymerization (RIGP) was obtained by computing explicit solvation free energies, conformational entropy, monomer radius and dipole moments with the state-of-the-art Conformer-Rotamer Ensemble Sampling Tool (CREST) package primalily at semiempirical GFN-xTB level. By leveraging the robustness of the CREST package, above... Show more