Author

O. Prezhdo

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Aug 2026

Anisotropic Defect-Induced Orbital Reordering Enables Coherent Charge Redistribution and Selective Photocatalytic CO2 Reduction in Metal–Organic Frameworks

Photocatalytic CO2 reduction in metal–organic frameworks (MOFs) is often limited by inefficient charge separation and poorly defined active sites, while the role of crystallographic defect heterogeneity remains unclear. Taking MIL-125-NH2 as a prototypical system, we demonstrate that inequivalent oxygen vacancies dic...

Cheng Cheng, O. Prezhdo, R. Long · Journal of the American Chem... · 0 citations

Jul 2026

Nonadiabatic molecular dynamics on real-time excited-state surfaces via machine learning Hamiltonians

On-the-fly N${^2}$AMD (Neural network NAMD), a machine learning framework that makes on-the-fly NAMD in solids a reality, by employing an equivariant neural network to predict the system Hamiltonian, delivers excited-state energies, forces, and non-adiabatic coupling vectors at a fraction of the cost of ab initio calcu...

Changwei Zhang, Yang Zhong, Zhi-Guo Tao et al. · Physical Review Letters · 1 citation