physics.chem-ph · 2026-08-20 · No. 90

Chemical Physics, 2026-08-20.

2 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

2 entries
  1. 01

    Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

    Pavlo O. Dral, Hassan Nawaz, Arif Ullah

    physics.chem-ph · cs.AI · physics.comp-ph

    We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, surveyed in this Perspective as of 8 August 2026. The capabilities of these agentic systems are shifting from assisting in performing a selection of computational tasks to autonomous design and execution of \textit{in silico} experiments, their analysis, and even...

    arxiv.org/abs/2608.18508 · PDF

  2. 02

    Coupled-cluster molecular properties across the main group that extrapolate beyond training size

    Wenhao He, Xu Chen, Noah Song, Haowei Xu, Tim S. Hindges, Bohan Li, Zihan Lin, Yu Yao, Avetik R. Harutyunyan, Fang...

    physics.chem-ph · cond-mat.mtrl-sci · cs.AI · cs.LG · physics.comp-ph

    Coupled-cluster theory defines the accuracy standard for molecular electronic-structure properties but scales too steeply for routine application, whereas density-functional theory is affordable yet systematically biased. We resolve this trade-off with a single equivariant network, MEHnet-MG, that predicts an effective one-electron Hamiltonian from one inexpensive B3LYP/def2-SVP calculation and derives a broad suite of properties from it...

    arxiv.org/abs/2608.18346 · PDF

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