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- W2890080832 abstract "Abstract Metal nanoparticles (NPs) are widespread used in various scientific fields including biochemistry, optics, and plasmonics, but specially employed in heterogeneous catalysis for maximizing the exposed area of a metal catalyst, typically a rare, expensive late transition metal. The metal NPs chemical reactivity is intimately linked to their elementary composition, atomic arrangement, shape, and size, a variety of features whose role is often intertwined. Theoretical simulations on proper NP models, employing efficient computational chemistry algorithms, and parallel computer codes provide the necessary detailed atomistic knowledge of the specific structure and reactivity of metal NPs, paving the way for the design of NPs with a desired chemistry. The fundamentals of these studies, alongside their degree of accuracy, limitations, and applicability are basic aspects here discussed." @default.
- W2890080832 created "2018-09-27" @default.
- W2890080832 creator A5043745476 @default.
- W2890080832 date "2018-01-01" @default.
- W2890080832 modified "2023-09-27" @default.
- W2890080832 title "Simulating heterogeneous catalysis on metallic nanoparticles: From under-coordinated sites to extended facets" @default.
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- W2890080832 doi "https://doi.org/10.1016/b978-0-08-102232-0.00002-6" @default.
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