Абстрактный

The Most Effective Virtual Screening Pathway for Choosing Redox Active Organic Compounds

Anton Marks*

The urgent demand for creating novel energy storage technologies based on organic electrode materials that can improve upon the limitations of the current lithium ion batteries has grown along with the global interest in renewable energy. Finding materials whose Redox Potential (RP) satisfies certain design goals is a crucial issue for this endeavour. Using a High Throughput Virtual Screening (HTVS) pipeline that permits quick screening of organic compounds that meet the relevant requirements, we offer a computational approach in this study to address this difficulty. We demonstrate how a collection of surrogate models with various levels of accuracy and complexity may be used, starting from a high fidelity model for calculating the RP of a particular material.