| Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs H Daglar, HC Gulbalkan, G Avci, GO Aksu, OF Altundal, C Altintas, ... Angewandte Chemie International Edition 60 (14), 7828-7837, 2021 | 265 | 2021 |
| Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations H Daglar, S Keskin Coordination Chemistry Reviews 422, 213470, 2020 | 208 | 2020 |
| Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening C Altintas, G Avci, H Daglar, A Nemati Vesali Azar, S Velioglu, I Erucar, ... ACS applied materials & interfaces 10 (20), 17257-17268, 2018 | 163 | 2018 |
| An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH 4 and H 2 adsorption C Altintas, G Avci, H Daglar, ANV Azar, I Erucar, S Velioglu, S Keskin Journal of Materials Chemistry A 7 (16), 9593-9608, 2019 | 123 | 2019 |
| Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation H Daglar, S Keskin The Journal of Physical Chemistry C 122 (30), 17347-17357, 2018 | 116 | 2018 |
| Recent advances in computational modeling of MOFs: From molecular simulations to machine learning H Demir, H Daglar, HC Gulbalkan, GO Aksu, S Keskin Coordination Chemistry Reviews 484, 215112, 2023 | 110 | 2023 |
| Combining machine learning and molecular simulations to unlock gas separation potentials of MOF membranes and MOF/polymer MMMs H Daglar, S Keskin ACS Applied Materials & Interfaces 14 (28), 32134-32148, 2022 | 79 | 2022 |
| Computer simulations of 4240 MOF membranes for H 2/CH 4 separations: Insights into structure–performance relations C Altintas, G Avci, H Daglar, E Gulcay-Ozcan, I Erucar, S Keskin Journal of Materials Chemistry A 6 (14), 5836-5847, 2018 | 74 | 2018 |
| Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening H Daglar, I Erucar, S Keskin Journal of Membrane Science 618, 118555, 2021 | 63 | 2021 |
| Metal-organic framework-based materials for the abatement of air pollution and decontamination of wastewater H Daglar, C Altintas, I Erucar, G Heidari, EN Zare, O Moradi, V Srivastava, ... Chemosphere 303, 135082, 2022 | 59 | 2022 |
| Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation GO Aksu, H Daglar, C Altintas, S Keskin The Journal of Physical Chemistry C 124 (41), 22577-22590, 2020 | 55 | 2020 |
| MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations H Daglar, S Aydin, S Keskin Separation and Purification Technology 281, 119811, 2022 | 53 | 2022 |
| Prediction of O2/N2 Selectivity in Metal–Organic Frameworks via High-Throughput Computational Screening and Machine Learning IB Orhan, H Daglar, S Keskin, TC Le, R Babarao ACS Applied Materials & Interfaces 14 (1), 736-749, 2021 | 46 | 2021 |
| Recent advances in simulating gas permeation through MOF membranes H Daglar, I Erucar, S Keskin Materials Advances 2 (16), 5300-5317, 2021 | 35 | 2021 |
| High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation H Daglar, S Keskin Advanced Theory and Simulations 2 (11), 1900109, 2019 | 33 | 2019 |
| Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF4]/MOF Composites for CO2/N2 Separation H Daglar, HC Gulbalkan, N Habib, O Durak, A Uzun, S Keskin ACS Applied Materials & Interfaces 15 (13), 17421-17431, 2023 | 28 | 2023 |
| Computational simulations of metal–organic frameworks to enhance adsorption applications H Daglar, HC Gulbalkan, GO Aksu, S Keskin Advanced Materials, 2405532, 2024 | 6 | 2024 |
| Assessment of fine-tuned large language models for real-world chemistry and material science applications J Van Herck, MV Gil, KM Jablonka, A Abrudan, AS Anker, M Asgari, ... Chemical Science 16 (2), 670-684, 2025 | 4 | 2025 |
| Balancing volumetric and gravimetric capacity for hydrogen in supramolecular crystals R Zhang, H Daglar, C Tang, P Li, L Feng, H Han, G Wu, BN Limketkai, ... Nature chemistry, 1-7, 2024 | 3 | 2024 |
| Exploring the Effect of Framework Flexibility on Water Adsorption in the Metal–Organic Framework NbOFFIVE-1-Ni Using Molecular Modeling H Daglar, S Keskin, RQ Snurr The Journal of Physical Chemistry C 128 (44), 18913-18922, 2024 | | 2024 |
