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Publication Metadata only Computational simulations of metal–organic frameworks to enhance adsorption applications(John Wiley and Sons Inc, 2024) Department of Chemical and Biological Engineering; Harman, Hilal Dağlar; Gülbalkan, Hasan Can; Aksu, Gökhan Önder; Keskin, Seda; Department of Chemical and Biological Engineering; Graduate School of Sciences and Engineering; College of EngineeringMetal–organic frameworks (MOFs), renowned for their exceptional porosity and crystalline structure, stand at the forefront of gas adsorption and separation applications. Shortly after their discovery through experimental synthesis, computational simulations quickly become an important method in broadening the use of MOFs by offering deep insights into their structural, functional, and performance properties. This review specifically addresses the pivotal role of molecular simulations in enlarging the molecular understanding of MOFs and enhancing their applications, particularly for gas adsorption. After reviewing the historical development and implementation of molecular simulation methods in the field of MOFs, high-throughput computational screening (HTCS) studies used to unlock the potential of MOFs in CO2 capture, CH4 storage, H2 storage, and water harvesting are visited and recent advancements in these adsorption applications are highlighted. The transformative impact of integrating artificial intelligence with HTCS on the prediction of MOFs’ performance and directing the experimental efforts on promising materials is addressed. An outlook on current opportunities and challenges in the field to accelerate the adsorption applications of MOFs is finally provided. © 2024 The Author(s). Advanced Materials published by Wiley-VCH GmbH.Publication Restricted Gas adsorption and diffusion in porous coordination networks: A computational study(Koç University, 2014) Öztürk, Tuğba Nur; Keskin, Seda; 0000-0001-5968-0336; Koç University Graduate School of Sciences and Engineering; Computational Sciences and Engineering; 40548Publication Restricted Investigating adsorption and diffusion of gas mixtures in zeolite-like nanoporous materials using computational techniques(Koç University, 2012) Atcı, Erhan; Keskin, Seda; 0000-0001-5968-0336; Koç University Graduate School of Sciences and Engineering; Chemical and Biological Engineering; 40548Publication Restricted Investigation of the thermodynamics of carbon dioxide and methane adsorption on various aerogels(Koç University, 2017) Anas, Muhammad; Erkey, Can; 0000-0001-6539-7748; Koç University Graduate School of Sciences and Engineering; Chemical and Biological Engineering; 29633Publication Restricted Separation performance of MOF adsorbents and membranes : effect of charge equilibration methods(Koç University, 2018) Kadıoğlu, Özge; Keskin, Seda; 0000-0001-5968-0336; Koç University Graduate School of Sciences and Engineering; Chemical and Biological Engineering; 40548Publication Restricted Thermodynamics and kinetics of adsorption of platinum dimethyl cyclooctadiene on resorcinol-formaldehyde aerogel from supercritical carbon dioxide solution(Koç University, 2009) Yaşar, Nazire Seda; Erkey, Can; 0000-0001-6539-7748; Koç University Graduate School of Sciences and Engineering; Chemical and Biological Engineering; 29633