QCOF ML potentials tuned on COF data outperform general MACE models for defective systems and reveal higher thermal defect sensitivity in CTF-1 versus COF-LZU1 with nearly invariant low-strain mechanics.
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2 Pith papers cite this work, alongside 74 external citations. Polarity classification is still indexing.
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cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.
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Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
QCOF ML potentials tuned on COF data outperform general MACE models for defective systems and reveal higher thermal defect sensitivity in CTF-1 versus COF-LZU1 with nearly invariant low-strain mechanics.
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A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.