Chiral surface ligands can impart optical activity to all-inorganic perovskite nanocrystals, but how this affects chiroptical properties of their assemblies remains unclear. Here we show that self-assembly of CsPbBr3 nanocubes synthesized with a small amount of added chiral ligand N-benzylcinchonidinium bromide (BCD-Br...
Excited state dynamics play key roles in molecular, condensed phase and nanoscale systems designed for optoelectronic and energy applications. Controlling these far-from-equilibrium processes and steering them in desired directions require understanding of material’s dynamical response on the nanometer scale and with f...
O. Prezhdo· Physical Chemistry of Semico...· 0 citations
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 dicta...
Cheng Cheng, O. Prezhdo, R. Long· Journal of the American Chem...· 0 citations
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
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