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Happy to share that our paper on CALF-20 is now online Thanks to COSY COST ACTION CA21101 and COST Action EU4MOFs!
dx.doi.org/10.1002/sstr...
It is part of the COSY Special Issue:
onlinelibrary.wiley.com/doi/toc/10.1...
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Chemically Accurate Prediction of CO2 Adsorption Thermodynamics in Metal–Organic Framework CALF‐20: Complementary Ab Initio Modeling and Grand Canonical Monte Carlo Simulations
Ab initio thermodynamics and GCMC simulations reveal a cooperative two-step CO2 pore filling mechanism in CALF-20. The study captures adsorption energetics and loading-dependent structural changes, r...
http://dx.doi.org/10.1002/sstr.202500781
16 days ago
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reposted by
Leticia González
about 1 year ago
🎤🎤 Listen to WG2, molecules in motion of
@cosy-action.bsky.social
! A new a
#podcast
to bring you up to date!
researchpod.org/physical-sci...
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Molecular motion in confined systems
As part of the European Cooperation in Science and Technology, or COST Action, Working Group 2 of the COSY network focuses on developing efficient methods for describing the motion of molecules in con...
https://researchpod.org/physical-sciences/molecular-motion-confined-systems
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