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Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Ricardo Pablo-Pedro, Hector Lopez-Rios, Jose-L Mendoza-Cortes +4
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reo…
Morphology of passivating organic ligands around a nanocrystal
Nadav Geva, James J. Shepherd, Lea Nienhaus +2
Semiconductor nanocrystals are a promising class of materials for a variety of novel optoelectronic devices, since many of their properties, such as the electronic gap and conducti…
A hybrid memory kernel approach for condensed phase non-adiabatic dynamics
Diptarka Hait, Michael G. Mavros, Troy Van Voorhis
The spin-boson model is a simplified Hamiltonian often used to study non-adiabatic dynamics in large condensed phase systems, even though it has not been solved in a fully analytic…