most citedHigh throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells

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physics.chem-ph2025★ 1 cited

Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations

Quadri O. Adewuyi, Suchona Akter, Md Omar Faruque +4

Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA…