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
International Journal of Hydrogen Energy 44, 16803 (2019)
Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
Internship Report (2019)
Analysis of DFT calculated reaction energies for CO bonding and dissociation on metal alloy surfaces.