Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

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journal：Journal of Chemical Theory and Computation

Authors：Jinming Hu; Hassan Nawaz; Yi-Fan Hou; Lijie Chi; Xin-Yu Tong; Yuting Rui; Yuxinxin Chen; Arif Ullah; Pavlo O. Dral

Published date：2026-7-14

DOI：10.1021/acs.jctc.6c00591

PDF link：https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6c00591

Article link：https://doi.org/10.1021/acs.jctc.6c00591

Article Source：American Chemical Society (ACS)。

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[ACS] Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

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