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physics.chem-ph2026
A reaction volume bias Monte Carlo trial for sampling chemisorption in confinement
Samiha Sharlin, Harold W. Hatch, Daniel W. Siderius +1
Molecular modeling of chemisorption with Monte Carlo requires the development of new trial moves to efficiently sample complex fluids such as water in Bronsted acid zeolites. Here,…
cond-mat.mtrl-sci2026
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…