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DOE OSTI · 3424630

Theoretical Calculation Study of Nanomaterials

Duan, Yuhua [NETL] (ORCID:0000000174470142)·Halley, J. [University of Minnesota]
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Abstract

In recent years, theoretical simulations using computational physics and chemistry models have been used widely to predict the physical, chemical, and structural properties of nanomaterials. To reflect such rapid progress, two Special Issues on the theoretical study of nanomaterials were published. The 36 articles collected cover broad re-search fields and applications. In this Editorial, we provide an overview of these pub-lications and summarize the main findings. Based on these research outcomes, we lay out some future research directions.

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First-principles calculationsmachine learningnanomaterialsqauntum computing

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BibTeXRIS

Duan, Yuhua [NETL] (ORCID:0000000174470142), Halley, J. [University of Minnesota]. 2026-08-05. Theoretical Calculation Study of Nanomaterials. https://doi.org/10.3390/nano16160970

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