Author

Boris I. Yakobson

2 papers indexed here

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Open access Oct 2026

Germanene-Anchored Single-Atom Catalysts for CO2 Reduction: Insights from DFT

Rising atmospheric CO2 levels driven by extensive fossil fuel use underscore the urgent need for efficient CO2 utilization strategies. Electrochemical CO2 reduction (CO2RR) offers a sustainable route to valuable C1 products but faces challenges such as high overpotentials, limited selectivity, and competition from the...

Prajna Mukherjee, S. Kanungo, T. Altalhi et al. · Catalysts · 0 citations

#artificial intelligence Preprint Sep 2026

CompMat-Bench: Benchmarking AI Agents for Computational Materials Science

CompMat-Bench is introduced, a benchmark of 94 tasks derived from recently published computational materials studies, each asking agents to complete a step toward achieving the study's scientific goal, and provides a basis for comparing agents on the steps of real materials research and for analyzing agent failure mode...

Chen-Mu Zhang, Levi Felix, Jun-Jie Zhang et al. · 0 citations