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If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This pr…
A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling