| Recent developments in first-principles force fields for molecules in nanoporous materials H Fang, H Demir, P Kamakoti, DS Sholl Journal of Materials Chemistry A 2 (2), 274-291, 2014 | 147 | 2014 |
| 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 |
| Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8 MV Parkes, H Demir, SL Teich-McGoldrick, DS Sholl, JA Greathouse, ... Microporous and mesoporous materials 194, 190-199, 2014 | 98 | 2014 |
| MOF membranes for CO2 capture: past, present and future H Demir, GO Aksu, HC Gulbalkan, S Keskin Carbon Capture Science & Technology 2, 100026, 2022 | 95 | 2022 |
| High-Tc Layered Ferrielectric Crystals by Coherent Spinodal Decomposition MA Susner, A Belianinov, A Borisevich, Q He, M Chyasnavichyus, ... ACS nano 9 (12), 12365-12373, 2015 | 80 | 2015 |
| Cation–Eutectic Transition via Sublattice Melting in CuInP2S6/In4/3P2S6 van der Waals Layered Crystals MA Susner, M Chyasnavichyus, AA Puretzky, Q He, BS Conner, Y Ren, ... ACS nano 11 (7), 7060-7073, 2017 | 67 | 2017 |
| Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium D Yang, MR Momeni, H Demir, DR Pahls, M Rimoldi, TC Wang, OK Farha, ... Faraday discussions 201, 195-206, 2017 | 43 | 2017 |
| Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation H Demir, SJ Stoneburner, WS Jeong, D Ray, X Zhang, OK Farha, ... The Journal of Physical Chemistry C 123 (20), 12935-12946, 2019 | 42 | 2019 |
| DFT-based force field development for noble gas adsorption in metal organic frameworks H Demir, JA Greathouse, CL Staiger, JJ Perry IV, MD Allendorf, DS Sholl Journal of Materials Chemistry A 3 (46), 23539-23548, 2015 | 38 | 2015 |
| Computational screening of functionalized UiO-66 materials for selective contaminant removal from air H Demir, KS Walton, DS Sholl The Journal of Physical Chemistry C 121 (37), 20396-20406, 2017 | 32 | 2017 |
| Zr-MOFs for CF 4/CH 4, CH 4/H 2, and CH 4/N 2 separation: towards the goal of discovering stable and effective adsorbents H Demir, S Keskin Molecular Systems Design & Engineering 6 (8), 627-642, 2021 | 25 | 2021 |
| Computational screening of metal–organic frameworks for biogas purification H Demir, CJ Cramer, JI Siepmann Molecular Systems Design & Engineering 4 (6), 1125-1135, 2019 | 23 | 2019 |
| Computational insights into efficient CO2 and H2S capture through zirconium MOFs H Demir, S Keskin Journal of CO2 Utilization 55, 101811, 2022 | 20 | 2022 |
| Hypothetical yet effective: computational identification of high-performing MOFs for CO2 capture H Demir, S Keskin Computers & Chemical Engineering 160, 107705, 2022 | 17 | 2022 |
| A New Era of Modeling MOF‐Based Membranes: Cooperation of Theory and Data Science H Demir, S Keskin Macromolecular Materials and Engineering 309 (1), 2300225, 2024 | 11 | 2024 |
| Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF 4/CH 4, CH 4/H 2, CH 4/N 2, and N 2/H 2 mixtures H Demir, S Keskin Molecular Systems Design & Engineering 7 (12), 1707-1721, 2022 | 11 | 2022 |
| Revealing acetylene separation performances of anion-pillared MOFs by combining molecular simulations and machine learning H Demir, S Keskin Chemical Engineering Journal 464, 142731, 2023 | 9 | 2023 |
| Multi-Level Computational Screening of in Silico Designed MOFs for Efficient SO2 Capture H Demir, S Keskin The Journal of Physical Chemistry C 126 (23), 9875-9888, 2022 | 5 | 2022 |
| Enhancing Technological Applications through Density Functional Theory Modeling of Nanomaterials H Demir, LC Grabow ACS Applied Nano Materials 3 (7), 6127-6130, 2020 | 5 | 2020 |
| Simulation and Machine Learning-Integrated Investigation of Double-Linker MOFs for the Separation of CF4 from CH4 and N2 H Demir, I Erucar Industrial & Engineering Chemistry Research 63 (28), 12605-12619, 2024 | 2 | 2024 |
David S. ShollOak Ridge National LaboratoryVerified email at ornl.gov
