Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
Abstract High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2020-12-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-020-79153-w |