57 citations · 78 across the 9 of their papers we have counts for
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Controlling Moisture for Enhanced Ozone Decomposition: A Study of Water Effects on CeO Surfaces and Catalytic Activity
Suchitra Gupta, Joon Hwan Choi, Hojin Jeong +2
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO surfaces using first-principles calculations. The presence o…
Tuning the Electronic and Magnetic Properties of Double Transition Metal MCrCT (M = Ti, Mo) Janus MXenes for Enhanced Spintronics and Nanoelectronics
Swetarekha Ram, Namitha Anna Koshi, Seung-Cheol Lee +1
Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investig…
Calculation of Gilbert damping and magnetic moment of inertia using torque-torque correlation model within ab initio Wannier framework
Robin Bajaj, Seung-Cheol Lee, H. R. Krishnamurthy +2
Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert (LLG) equation, which includes the magnetic damping and th…
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…
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…