Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b02372
Abstract: A statistical treatment of the DFT-computed heterolytic bond dissociation energies (BDE) between a diverse variety of metal fragments and ligands leads to the identification of five hidden descriptors that best characterize the bonding ability per… read more here.
Keywords: searching hidden; metal fragments; dft; descriptors metal ... See more keywords