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We have also checked how relaxing the constraints on the proton impacts on the reaction and we find that if the proton is completely free to relax, it will return to the surface, unless it is already bonded to Cp. With the z-direction perpendicular to the surface, constraining along z gives results similar to fully constraining the proton, while constraining along x and y gives results similar to having no constraints on the proton
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We have also checked how relaxing the constraints on the proton impacts on the reaction and we find that if the proton is completely free to relax, it will return to the surface, unless it is already bonded to Cp. With the z-direction perpendicular to the surface, constraining along z gives results similar to fully constraining the proton, while constraining along x and y gives results similar to having no constraints on the proton.
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The thickness increment per cycle depends on the molar increment per cycle and on the density of the film
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The thickness increment per cycle depends on the molar increment per cycle and on the density of the film.
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