A hierarchical cluster model combined with embedded CCSD/MP2 calculations reproduces experimental CO2 heats of adsorption for five M2(dobdc) MOFs to a mean absolute error near 2 kcal/mol.
MOF-74 type variants for CO2 capture
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
quant-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
A Multi-Scale Quantum Framework for Evaluating Metal-Organic Frameworks in Carbon Capture
A hierarchical cluster model combined with embedded CCSD/MP2 calculations reproduces experimental CO2 heats of adsorption for five M2(dobdc) MOFs to a mean absolute error near 2 kcal/mol.