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- Journal Article
- A1
- open access
Diamine grafting of pyrazole-based MOF-303 for diluted-source CO2 capture
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- Journal Article
- A1
- open access
Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites
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MLPs designed for diffusivity of ethane and ethene in ZIF-8 at DFT accuracy
(2026) -
Dynamic evolution and stability of ketenes in MAPO-18 (M = Si or Mg) : molecular insights into the reaction mechanism for CO2-to-hydrocarbons
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Computational Screening of Zeolitic Imidazolate Frameworks for Optical Sensing of VOCs via Refractive Index Modulation
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Supporting data for "Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbons"
(2025) -
Supporting dataset for "Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites"
(2025) -
- Journal Article
- A1
- open access
The operando nature of isobutene adsorbed in Zeolite H‐SSZ‐13 unraveled by machine learning potentials beyond DFT accuracy
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- Journal Article
- A1
- open access
Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications
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- Journal Article
- A2
- open access
Computational modeling of the mobility, stability, and al positioning ability of cyclic cationic organic structure-directing agents in AEI Zeolite