- (MOF) . MOF 160 000 . - , .

MOF (DFT). , d- MOF. DFT , . , DFT- , Fe-MOF-74, , .

, . , : d- , sp-, π- . - d- . , JAKONTOS ΣHΘΩ, MOF , 12 000 , .

2026 , CO₂ Fe-MOF-74 , CO₂. , , DFT-. , CO₂ (VQE). , .

, DFT . , , CO₂ MOF, . , , workflow .

, MOF , - . , 2025 , 2288 MOF (Ln-MOF) , CO₂. «» CO₂/N₂, ( 5 ) ( 12 Ln³⁰), 77 . -, . - , Ln-MOF CO₂. , , .

. (QTAIM) MOF , . , , , CO₂ 1.6 , , SO₂, - . - .

- (MLP), - , , , . MLP 3000 - MOF, . MLP MOF - , . , , (QAL), MOF .

- MOF. «» , , DFT. , , CO₂. , MOF,

• Rational design of lanthanide-based metalorganic frameworks for CO2 capture using computational modeling
• Modeling MOFs with Open d-Shells Using Methods Based upon New Semiempirism Concept
• Quantum simulation of carbon capture in periodic metalorganic frameworks
• Transforming MOF Modeling with Machine-Learned Potentials: Progress and Perspectives
• Non-covalent interactions in MOFs: a quantum approach to gas adsorption and molecular encapsulation
• A Multi-Scale Quantum Framework for Evaluating Metal-Organic Frameworks in Carbon Capture
• Quantum simulation of CO₂ chemisorption in an amine-functionalized metal-organic framework
• Seeking Metal-Organic Frameworks for hydrogen storage using classical and quantum active learning
• Multi-Scale Quantum Framework (preprint at arXiv)
• Rational design of lanthanide-based MOFs (alternate access)
• Toward a Generalizable Machine-Learned Potential for MetalOrganic Frameworks
• Non-covalent interactions in MOFs (NIH access)

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