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Recently, I read a nice paper named "Efficient Calculation of Small Molecule Binding in Metal−Organic Frameworks and Porous Organic Cages" from JPCC. I want to repeat the result of CO2@MOF-5 . When I …
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Original Author: @shelby3
Original URL: https://github.com/keean/zenscript/issues/35#issue-243345358
Original Date: July 17, 2017
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 based on the pair …
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Carsten could provide datasets which have DOIs in it and these should be available also in the LDM instance.
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Hello,
I am currently running cp2k8.1 on the hybrid partition on daint.cscs.ch. When I try to do a geometry optimisation (GEO_OPT) of a metal-organic framework, the calculation gets stuck at `OPTIMIZ…
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I don't know what assumptions you made about the adsorption bed. It would be quite helpful if you could provide the equations solved by this program.