57 citations · 96 across the 14 of their papers we have counts for
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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…
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…
Straintronics using the monolayer-Xene platform -- a comparative study
Swastik Sahoo, Namitha Anna Koshi, Seung-Cheol Lee +2
Monolayer silicene is a front runner in the 2D-Xene family, which also comprises germanene, stanene, and phosphorene, to name a few, due to its compatibility with current silicon f…
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…
CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials
Kishalay Das, Bidisha Samanta, Pawan Goyal +3
In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched repres…