The discovery and {development|improvement} of new low reduction {potential|possible|prospective} molecules that also have {fast|quick|quickly|rapidly|rapid|speedy} charge transfer kinetics is {necessary|essential|required|needed|important|vital} for the {further|additional} {development|improvement} of organic redox-active polymers in {practical|sensible} battery applications. Theoretical {methods|techniques|strategies|approaches|procedures|solutions} can {aid|help} in {finding|discovering|locating|obtaining|acquiring|getting} the lead radical candidates in {large|big|huge|massive|substantial|significant} initial screening spaces, but low-cost ({yet|however|but} {accurate|correct|precise}) {methods|techniques|strategies|approaches|procedures|solutions} are {needed|required|necessary} to predict the functional properties {of the|from the|in the|on the|with the|of your} {materials|supplies|components}. {In this|Within this} paper, we conduct a two-objective ({potential|possible|prospective} and dimer electronic coupling) virtual screening campaign to {identify|determine|recognize} lead low {potential|possible|prospective} candidate molecules in an initial space of 660 candidate molecules. The screening is accelerated by employing a {trained|educated} Gaussian {Process|Procedure|Method|Approach|Course of action} regression model for the voltage screening {task|job|activity|process}. The model {takes|requires} a {combination|mixture} of core-group chemical fingerprints and low-cost semi-empirical quantum chemistry calculations {as the|because the} {features|attributes|functions|characteristics|capabilities|options} for the model. The top-10%-predicted lowest reduction {potential|possible|prospective} molecules {of the|from the|in the|on the|with the|of your} initial space are then screened {further|additional} to {identify|determine|recognize} the candidates {with the|using the|with all the|together with the} highest predicted electronic coupling. {From the|In the} screening campaign, a set of promising redox-active molecules and two Pareto-optimal molecules ({both|each} N-methylphthalimides) are identified. Ethyl 8-aminoquinoline-3-carboxylate Order Buy1089706-28-4 PMID:24856309
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