Igor Ying Zhang

Abstract Single–molecule electronic devices offer the ultimate pathway to transcend post–Moore scaling limits. However, developing molecular diodes remains paralyzed by trial–and–error, as classical transport models fail at complex hybrid interfaces involving both strong covalent and weak non–covalent interactions. Here, we establish a unified theoretical model enabling precise quantitative prediction of electron transport across highly asymmetric metal/molecule/metal contacts.

Cite Jump to ExpandCollapse Research ArticleOctober 6, 2025 Deciphering the Coordination Environment’s Impact on O–O Activation in Dicopper Enzymes: Computational Insights from AhyBURP Peptide Cyclase Click to copy article linkArticle link copied! Yao Wu Yao Wu State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China Rulin...

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