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Qin-Rao Li

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Sep 2026

Correlating Force–Conductance–Structure in Au–1,8-Octanedithiol–Au Molecular Electronics

Because atomic-scale junction configurations cannot be directly resolved during break-junction measurements, simulations are needed to connect experimental force and conductance signatures with plausible interfacial structures. Here, we use configurational-bias Monte Carlo, driven molecular dynamics, and DFT+NEGF tra...

Hua-Chuan Wang, Xiang-Yu Ma, Qin-Rao Li et al. · 0 citations

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