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cond-mat.mtrl-sci2021★ 5 cited
Free Energy Landscape and Isomerization Rates of Au Clusters at Finite Temperature
Jiale Shi, Shanghui Huang, François Gygi +1
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural pro…
cond-mat.mtrl-sci2021★ 24 cited
Quantum vibronic effects on the electronic properties of solid and molecular carbon
Arpan Kundu, Marco Govoni, Han Yang +3
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles mole…