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CHAPTER 3

Multiscale Modelling of Interfacial Electron Transfer

Rapid progress in first principles modelling of nanostructured materials currently provides many good opportunities to investigate interfacial electron transfer processes in detail and to guide the development of technologically important applications such as nanoscale energy conversion. New multiscale modelling methods also offer significant prospects for studying complex materials and processes that are still too challenging for pure ab initio calculations, including advanced force field simulation methods designed to bridge the gap between accurate but time-consuming quantum chemical calculations and fast, but usually less accurate, molecular dynamics simulations.

Publication details


Print publication date
09 Oct 2013
Copyright year
2013
Print ISBN
978-1-84973-387-8
PDF eISBN
978-1-84973-544-5
From the book series:
Energy and Environment Series