206 citations · 819 across the 79 of their papers we have counts for
6 papers · 2 filters
Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors
Satadeep Bhattacharjee, Namitha Anna Koshi, Seung-Cheol Lee
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) funct…
Insights into Heterogeneous Catalysis on Surfaces with 3d Transition Metals: Spin-Dependent Chemisorption Models and Magnetic Field Effects
Satadeep Bhattacharjee, Swetarekha Ram, Seung-Cheol Lee
This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Red…
CrysMMNet: Multimodal Representation for Crystal Property Prediction
Kishalay Das, Pawan Goyal, Seung-Cheol Lee +2
Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modal…
Combining first-principles modeling and symbolic regression for designing efficient single-atom catalysts in Oxygen Evolution Reaction on MoCO MXenes
Swetarekha Ram, Gwan Hyun Choi, Albert S. Lee +2
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationsh…
Iridium-doping as a strategy to realize visible light absorption and p-type behavior in BaTiO3
Sujana Chandrappa, Simon Joyson Galbao, P S Sankara Rama Krishnan +8
BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harne…
High-frequency complex impedance analysis of the two-dimensional semiconducting MXene-
Anup Kumar Mandia, Rohit Kumar, Namitha Anna Koshi +3
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides a…