Data for: "A Modelling Study in Harnessing Metal-Organic Frameworks for Challenging Gas Separations"



All datasets for PhD Thesis.

This contains all the data inputs for DFT calculations for CUS adsorption, as well as all GCMC simulation inputs and outputs. This total file number is 27000,

The files are organised as shown in chapters within the thesis.

A two year moratorium has been applied to the data
Date made available19 Mar 2018
PublisherUniversity of Strathclyde
Date of data production1 Sep 2014 - 13 Mar 2018

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