34 citations · 93 across the 32 of their papers we have counts for
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LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation
Subhojyoti Khastagir, Kishalay Das, Pawan Goyal +3
Recent advances in generative modeling have shown significant promise in designing novel periodic crystal structures. Existing approaches typically rely on either large language mo…
Role of Oxygen during Methane Oxidation on Pd/PdO@CeO Surface: A Combined Density Functional Theory, Microkinetic, and Machine Learning Approach
Shalini Tomar, Hojin Jeong, Joon Hwan Choi +2
This work explores the role of oxygen in industrial methane oxidation. Oxygen, a well-known oxidizing agent, drives CH conversion to CO and HO. We report how oxygen inf…
Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
Anuroopa Behatha, Shalini Tomar, Hojin Jeong +3
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability…
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…
Testing the spin-bath view of self-attention: A Hamiltonian analysis of GPT-2 Transformer
Satadeep Bhattacharjee, Seung-Cheol Lee
The recently proposed physics-based framework by Huo and Johnson~\cite{huo2024capturing} models the attention mechanism of Large Language Models (LLMs) as an interacting two-body s…
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…
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…
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…
Periodic Materials Generation using Text-Guided Joint Diffusion Model
Kishalay Das, Subhojyoti Khastagir, Pawan Goyal +3
Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic mat…