Global ETD Search
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Showing 1 to 3 of 3 for “"Nudged Elastic Band Method (NEB)"”.
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Electron beam generation and structure of defects in carbon and boron nitride nanotubes
… paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is …
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Exploring chemical reaction complexity : application to hydrogen combustion
… on developing computational and theoretical methods to analyze CMD simulations of hydrogen combustion and glean the details of chemistry to identify major sequential elementary reactions connecting reactants to products. In Chapter 1 we explain the problem exists in understanding complex …
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Molecular Dynamics study of defect evolution mechanisms in material of interests for quantum technologies [Studio di Dinamica Molecolare dei meccanismi di evoluzione dei difetti nei materiali di interesse per le tecnologie quantistiche]
… in buona accordo con i dati riportati. Il metodo Nudged Elastic Band (NEB) è stato utilizzato per valutare le barriere energetiche di migrazione per le vacanze sia di carbonio che di silicio. Nella fase successiva, sono state eseguite simulazioni di impianto ionico basate sulla dinamica …