作者: Mohamad S. Kodaimati , Chen Wang , Craig Chapman , George C. Schatz , Emily A. Weiss
关键词: Zinc hydroxide 、 Computational chemistry 、 Quantum dot 、 Aqueous solution 、 Master equation 、 Reaction rate constant 、 Ligand 、 Discrete dipole approximation 、 Methylene 、 Molecular physics 、 Chemistry
摘要: … (63) We performed the TD-DFT calculations using NWChem (65) on a PbS cluster (Pb 256 … We used a PbS cluster as a model system for the transition density of a full PbS QD because …