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WebWe recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail – enabling us to undertake non-adiabatic simu PCCP Emerging Investigator Lectureship … Webα-Phosphorus carbide (α-PC) shares a similar puckered structure with black phosphorus and has a high carrier mobility, showing great application potential in the future nano-electronic devices. Based on first-principles calculations, we reveal that an interlayer twist angle of 90° results in a symmetric band 2024 PCCP HOT Articles tsn in canada

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