Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal-Organic Frameworks: Entropic Effects of Lateral Interactions

Sillar, Kaido; Koppel, Ivar
NameSizeDescription
README.txt1.993KbREADME-file
CPO-27-Mg_Empty_112cell_pbe0-d3.cif29.22Kb
cpo-27-mg_1-CO2_112cell_pbe0-d3.cif29.44Kb
cpo-27-mg_6-CO2_112cell_pbe0-d3.cif30.69Kb
cpo-27-mg_1-CO2_6B.xyz2.456Kb
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Date
2023-05-16
URI
https://datadoi.ee/handle/33/540
http://dx.doi.org/10.23673/re-406
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Abstract
Structure files used in "Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal-Organic Frameworks: Entropic Effects of Lateral Interactions"
Keyword
MOFs; ab initio calculations; adsorption
Item type
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Except where otherwise noted, this item's license is described as info:eu-repo/semantics/openAccess