Help with nanoparticle and computation

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Access to a unique nanoparticle opens opportunities for various computational studies, including ab initio calculations and molecular dynamics (MD) simulations. Potential properties to compute include electronic structure, stability, reactivity, and thermodynamic characteristics. The size of the nanoparticle is crucial, as it influences the choice of computational methods and the accuracy of results. Researchers should consider the nanoparticle's dimensions and surface characteristics when designing their studies. Exploring these computational approaches can yield valuable insights into the nanoparticle's behavior and applications.
Azad Sonaye
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I have access to a nanoparticle that no one has done a computational study on. I want to know specifically what kind of computational studies i can do on it. e.g Ab initio calculations and m.d. simulations. I want to know what properties could be computed and how to go about it.
 
What size "nanoparticle"?
 

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