Adsorption of H2O on TiO2

Task

In this example you will investigate the adsorption of H₂O on a TiO₂ surface by means of standard geometry optimisation ("relaxation") and by means of constrained molecular dynamics.

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Adsorption of H₂ on TiO₂: A guide to this example.

h2o_on_tio2.tgz

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