We present a high-throughput computational study to {identify|determine|recognize} novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic {materials|supplies|components}. Our study utilizes an RI prediction protocol {based on|according to|depending on|determined by} a {combination|mixture} of first-principles and {data|information} modeling {developed|created} in {previous|prior|earlier|preceding} {work|function|perform|operate}, which we employ on a large-scale PI candidate library generated {with the|using the|with all the|together with the} ChemLG code. We deploy the virtual screening {software|software program|computer software|application} ChemHTPS to automate the assessment of this {extensive|in depth|substantial|comprehensive} pool of PI structures {in order to|to be able to|as a way to|in an effort to|so as to|so that you can} {determine|figure out|decide|establish|ascertain|identify} the {performance|overall performance|efficiency|functionality} {potential|possible|prospective} of {each|every|each and every|every single} candidate. This {rapid|fast|speedy} and {efficient|effective} {approach|method|strategy} yields {a number of|numerous|several|quite a few|a variety of|many} {highly|extremely|very|hugely} promising leads compounds. {Using|Utilizing|Making use of|Employing|Working with|Applying} the {data|information} mining and machine {learning|studying|understanding|finding out|mastering} {program|plan|system} package ChemML, we analyze the {top|leading|best|prime|top rated|major} candidates with respect to prevalent structural {features|attributes|functions|characteristics|capabilities|options} and {feature|function} combinations that distinguish them from {less|much less|significantly less} promising ones. In {particular|specific|certain|distinct|unique}, we {explore|discover} the utility of {various|numerous|different|a variety of|several|many} {strategies|methods|techniques|approaches|tactics} that introduce {highly|extremely|very|hugely} polarizable moieties {into the|in to the} PI backbone to {increase|improve|boost|enhance|raise} its RI yield. The derived insights {provide|offer|supply|give|present|deliver} a foundation for rational and targeted {design|style|design and style} that goes beyond {traditional|conventional|standard|classic|regular} trial-and-error searches. 7,8-Difluoronaphthalen-1-ol Data Sheet 157141-27-0 Chemical name PMID:26644518
Headquartered in New Jersey, USA, ChemScence is a global leading manufacturer and supplier of building blocks and fine research chemicals. We now have branches in Sweden and India. Our mission is to pave the way for drug discovery by providing the most innovative chemicals with the highest-level quality for a reasonable price.
Our Catalog Products
We deliver an extensive portfolio of products, including Building Blocks,Catalysts&Ligands,Synthetic Reagents,Material Science and ADC Linkers&Protac,.ChemScene now have over 600000 Building Blocks & Intermediates in our catalog and more than 70000 of them are in stock.
For details, please refer to the ChemScene website:https://www.chemscene.com