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A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy
Atomistic simulations of thermal desorption spectra for effusion from bulk materials to characterize binding or trapping sites are a challenging task as large system sizes as well as extended time scales are required. Here, we introduce an approach where we combine kinetic Monte Carlo with an analyt...
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| Publicat a: | Philos Trans A Math Phys Eng Sci |
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| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
The Royal Society Publishing
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5468722/ https://ncbi.nlm.nih.gov/pubmed/28607184 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2016.0404 |
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