A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites- GCMC
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https://pure.strath.ac.uk/portal/en/datasets/a-transferable-model-for-adsorption-in-mofs-with-unsaturated-metal-sites-gcmc(8e3b13eb-7625-4eaa-a658-1f6be4e2478a).html
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资源简介：
This contains Grand Canonical Monte Carlo (GCMC) simulations used for this publication. The software used was Music which was editted to enable Open Metal Sites (OMS) specific interaction to be accounted for in simulation, through the use of a modified Morse potential.
This dataset contains simulations for several adsorbates adsorbing onto various Metal Organic Frameworks (MOFs). For furthermore information of what this dataset contains see attached read_me file.
提供机构：
University of Strathclyde
创建时间：
2016-12-01
