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Our new review on high-throughput computational screening of MOFs is now available: “Recent Advances, Opportunities, and Challenges in High-Throughput Computational Screening of MOFs for Gas Separations” Coordination Chemistry Reviews 422, 213470 (2020). This review is selected to special issue of “Rising stars in chemistry of metal-organic frameworks”. Here is the link.

Our new publication on comparison of COFs and MOFs is now available: “Can COFs replace MOFs in flue gas separation? High-throughput computational screening of COFs for CO2/N2 separation” Journal of Materials Chemistry A 8, 14609-14623 (2020).  Here is the link.

Our new publication on experimental synthesis and examination of MOF composites for gas separation applications is now available: “Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites” Microporous Mesoporous Materials, 306, 110446 (2020). Here is the link.

Our new publication on high-throughput computational screening of IL/MOF composites combined with experiments is now available: “Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs” Materials Advances, 1, 341-353 (2020). Here is the link. This paper is selected as the cover of the journal.

Our new publication on high-throughput computational screening of IL/MOF composites combined with experiments is now available: “CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments” Chemical Engineering Journal, 394, 15, 124916 (2020). Here is the link.

COSMOS (Computational Simulations of MOFs for Gas Separations) is an ERC-2017-Starting Grant. ERC grantee is Prof. Seda Keskin Avci at Koc University. The main objective of COSMOS is to obtain the fundamental, atomic-level insights into the CO2 separation performances of metal organic frameworks (MOFs). This webpage is designed to share the results of COSMOS.

This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 756489).

Our new publication on the impact of presence of water in the gas mixtures on the predicted gas separation performances of MOFs is now available: “Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically-detailed Simulations” Industrial & Engineering Chemistry Research, 59 (7), 3141-3152. Here is the link. This paper is also chosen as the front cover of the journal.

Our new publication on the impact of charge assignment method used in molecular simulations on the predicted gas separation performances of MOFs is now available: “Role of Partial Charge Assignment Methods in High-Throughput Screening of MOF Adsorbents and Membranes for CO₂/CH₄ Separations” Molecular Systems Design & Engineering, 5, 532-543 (2020) . Here is the link.

Our new publication on computationally designed MOFs with high CO₂ separation performance is now available: “In-silico Design of MOFs with Enhanced CO₂ Separation Performances: Role of Metal Sites” Journal of Physical Chemistry C 123, 46, 28255-28265 (2019). Here is the link.

Our new publication on using MOF-based mixed matrix membranes (MMMs) for flue gas separation is now available: “High-throughput Screening of MOFs as Fillers in Mixed Matrix Membranes for Flue Gas Separation” Advanced Theory and Simulations 2, 1900109 (2019). Here is the link.