Adsorption of H2O on TiO2: Difference between revisions

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== Task ==
== Task ==


In this example you will determine the transition state in the flipping of NH<sub>3</sub> by means of the Nudged-Elastic-Band (NEB) Method and the Improved Dimer Method.
In this example you will investigate the adsorption of H<sub>2></sub>O on a TiO<sub>2</sub> surface by means of standard geometry optimisation ("relaxation") and by means of constrained molecular dynamics.


== Download ==
== Download ==

Revision as of 17:58, 23 June 2019

Task

In this example you will investigate the adsorption of H2>O on a TiO2 surface by means of standard geometry optimisation ("relaxation") and by means of constrained molecular dynamics.

Download

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

h2o_on_tio2.tgz

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