The CECAM/COST COSY WG2 workshop is coming up soon ! www.cecam.org/workshop-det...
CECAM - COST Action COSY Workshop on Molecular Dynamics in Confined Environments: Advances in Simulations, Methods, and Models
cecam.org
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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...
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...
dx.doi.org
🎤🎤 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...
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...
researchpod.org