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Absorption enthaply at different temprature in VASP software via ab initio molecular dynamics

I will give a general outline on how to perform such caculation. Before we start with the AIMD calculations we need to find the perferred adsorption site/sites according to the following steps: ...
JaafarMehrez's user avatar
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Plot MSD (mean square displacement) versus time for a polymer chain

I think that there is nothing wrong with your calculations Normally, a given behavior is specified as a rule due to some physical meaning, but when you do the experiment, you always get deviations ...
Camps's user avatar
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