34 citations · 93 across the 32 of their papers we have counts for
32 papers
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…
Local Symmetry Breaking in Skyrmion-Hosting Centrosymmetric Hexagonal Compounds
Anupam K. Singh, Krishna K. Dubey, Parul Devi +10
Dzyaloshinskii-Moriya interaction (DMI) plays a crucial role in stabilizing the exotic topologically stable skyrmion spin textures in the noncentrosymmetric crystals. The recent di…
Enhancement of spin Hall angle by an order of magnitude via Cu intercalation in MoS/CoFeB heterostructures
Abhisek Mishra, Pritam Das, Rupalipriyadarsini Chhatoi +7
Transition metal dichalcogenides (TMDs) are a novel class of quantum materials with significant potential in spintronics, optoelectronics, valleytronics, and opto-valleytronics. TM…
Origin of unexpected weak Gilbert damping in the LSMO/Pt bilayer system
Pritam Das, Pushpendra Gupta, Seung-Cheol Lee +2
This study presents a first-principles and semiclassical analysis of the puzzling observation that a LaSrMnO (LSMO) thin film exhibits larger Gilbert damping th…
Magnetization dynamics in skyrmions due to high-speed carrier injections from Dirac half-metals
Satadeep Bhattacharjee, Seung-Cheol Lee
Recent developments in the magnetization dynamics in spin textures, particularly skyrmions, offer promising new directions for magnetic storage technologies and spintronics. Skyrmi…
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…
MatSciRE: Leveraging Pointer Networks to Automate Entity and Relation Extraction for Material Science Knowledge-base Construction
Ankan Mullick, Akash Ghosh, G Sai Chaitanya +5
Material science literature is a rich source of factual information about various categories of entities (like materials and compositions) and various relations between these entit…
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…
A Hybrid Machine Learning Framework for Predicting Hydrogen Storage Capacities in Metal Hydrides: Unsupervised Feature Learning with Deep Neural Networks
Satadeep Bhattacharjee, Pritam Das, Swetarekha Ram +1
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. Th…
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…
Magneto-transport in the monolayer MoS2 material system for high-performance field-effect transistor applications
Anup Kumar Mandia, Rohit Kumar, Seung-Cheol Lee +2
Electronic transport in monolayer MoS2 is significantly constrained by several extrinsic factors despite showing good prospects as a transistor channel material. Our paper aims to…
Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors
Satadeep Bhattacharjee, Namitha Anna Koshi, Seung-Cheol Lee
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) funct…
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…
CrysMMNet: Multimodal Representation for Crystal Property Prediction
Kishalay Das, Pawan Goyal, Seung-Cheol Lee +2
Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modal…
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…