8 papers
Temperature-Induced Reorganization of Supported Zn Clusters on Cu(111): From Minimum-Energy Structures to Finite-Temperature Ensembles
Jiayan Xu, Zheng Yu, Abhirup Patra +4
Understanding the nature of catalytic active sites under reaction conditions remains a central challenge in heterogeneous catalysis. In industrial copper/zinc oxide/alumina catalys…
Probing Structure and Ionic Transport in Molten Lithium Carbonate
Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy +1
LiCO (LC) is a cornerstone material for clean energy technologies, including high-temperature molten carbonate fuel cells, electrochemical carbon capture, and lithium-based…
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox +20
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabi…
From Bulk to Surface: Structure and Dynamics of Amorphous Alumina from Deep Potential Molecular Dynamics
Zheng Yu, Jiayan Xu, Abhirup Patra +3
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial beh…
Benchmarking Universal Machine Learning Interatomic Potentials for Supported Nanoparticles: Decoupling Energy Accuracy from Structural Exploration
Jiayan Xu, Abhirup Patra, Amar Deep Pathak +3
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves…
Accelerated design of proton exchange membranes for green hydrogen production with artificial intelligence
Huan Tran, Akhlak Mahmood, Harshal Chaudhari +5
Water electrolysis is an eco-friendly method for hydrogen production that has reached significant levels of technological maturity. Among commercialized water-electrolysis technolo…