4 citations · 5 across the 11 of their papers we have counts for
11 papers
Quantum Simulations of Battery Electrolytes with VQE-qEOM and SQD: Active-Space Design, Dissociation, and Excited States of LiPF, NaPF, and FSI Salts
Sk Mujaffar Hossain, Seung-Cheol Lee, Satadeep Bhattacharjee
Accurate prediction of excited states in battery electrolytes is central to understanding photostability, oxidative stability, and degradation. We employ hybrid quantum-classical a…
Multi-site mixing and entropy stabilization of CsPbI with potential application in photovoltaics
Namitha Anna Koshi, Krishnamohan Thekkepat, Doh-Kwon Lee +2
Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important…
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…
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…