38 citations · 38 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2026
Going Beyond the d-band Center to Design Intermetallic Catalysts for Nitrogen Reduction: A High-Throughput DFT and Machine Learning Study
Parastoo Agharezaei, Kulbir Kaur Ghuman
This study combines high-throughput density functional theory (DFT) calculations with machine learning (ML) to uncover the key descriptors governing the nitrogen reduction reaction…
cond-mat.mtrl-sci2012★ 38 cited
A DFT+U study of Rh, Nb codoped rutile TiO2
Kulbir Kaur Ghuman, Chandra Veer Singh
A systematic study of electronic structure and band gap states is conducted to analyze the mono doping and charge compensated codoping of rutile TiO2 with Rh and Nb, using the DFT+…