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(Color online) Models of three clusters: (a) , (b) SiOC–OH, (c) .
(Color online) Energies of the reaction pathways of R1, R2, and R3.
(Color online) Optimized geometries of critical points along the reaction pathway of absorption on a surface: (a) reactant complex; (b) absorption state, (c) transition state; (d) product complex.
(Color online) Energies and optimized geometries of critical points along the reaction pathway of the second half-reaction of ALD TaN on surfaces.
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