3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
Tunable Thermal Expansion in Functionalized 2D Boron Nitride: A First-Principles Investigation
Sk Mujaffar Hossain, Dobin Kim, Jaehyun Park +2
This study investigates the thermal expansion coefficient of two-dimensional (2D) functionalized boron nitride (f-BN) materials using first-principles density functional theory (DF…
cond-mat.mtrl-sci2025
Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
Sk Mujaffar Hossain, Namitha Anna Koshi, Seung-Cheol Lee +2
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode m…