Pushing the limits of solubility prediction via quality-oriented data selection
Scientific Reports 11, 4089 (2021)
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
A computational approach for high-throughput virtual screening of organic electroactive compounds for aqueous redox flow batteries
Scientific Reports 10, 22149 (2020)
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
MSc Thesis, Narasimhan Viswananthan (2020)
High Throughput DFT Calculations on Single Atom Catalysts for Solar Fuel Generation
npj Computational Materials 6, 106 (2020)
An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery
Journal of Energy Chemistry 50, 307 (2020)
Surface charging activated mechanism change: A computational study of O, CO, and CO2interactions on Ag electrodes
AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds