Google Scholar profile of Seda Keskin: link
PUBLICATIONS in PEER-REVIEWED JOURNALS
168- Aksu G.O., Keskin S. “Rapid and Accurate Screening of the COF Space for Natural Gas Purification: COFInformatics” ACS Applied Materials & Interfaces in press (2024).
167- Ercakir G., Aksu G.O., Keskin S. “High-throughput Computational Screening of MOF Adsorbents for Efficient Propane Capture from Air and Natural Gas Mixtures” Journal of Chemical Physics in press (2024).
166- Gulbalkan H.C., Aksu G.O., Ercakir G., Keskin S. “Accelerated Discovery of Metal-Organic Frameworks for CO2 Capture by Artificial Intelligence” Industrial & Engineering Chemistry Research 63, 1, 37-48 (2024).
165- Gulbalkan H.C., Uzun A., Keskin S. “Evaluating CH4/N2 Separation Performances of Hundreds of Thousands Real and Hypothetical MOFs by Harnessing Molecular Modeling and Machine Learning” ACS Applied Materials & Interfaces in press (2023).
164- Ercakir G., Aksu G.O., Altintas C. and Keskin S. “Hierarchical Computational Screening of Quantum Metal–Organic Framework Database to Identify Metal–Organic Frameworks for Volatile Organic-Compound Capture from Air” ACS Engineering Au 3, 6, 488–497 (2023).
163- Altintas C. and Keskin S. “On the Shoulders of High-Throughput Computational Screening and Machine Learning: Design and Discovery of MOFs for H2 Storage and Purification” Materials Today Energy 38, 101426 (2023).
162- Demir H. and Keskin S. “A New Era of Modeling MOF-Based Membranes: Cooperation of Theory and Data Science” Macromolecular Materials and Engineering 309, 2300225 (2024).
161- Aksu G.O. and Keskin S. “Advancing CH4/H2 Separation with Covalent Organic Frameworks by Combining Molecular Simulations and Machine Learning” Journal of Materials Chemistry A 11, 14788-14799 (2023). (impact factor of 14.51)
160- Habib N., Durak O., Gulbalkan H., Aydoğdu A., Keskin S., Uzun A. “Composite of MIL-101(Cr) with a Pyrrolidinium-based Ionic Liquid Providing High CO2 Selectivity” ACS Applied Engineering 1, 6, 1473–1481 (2023).
159- Demir H. and Keskin S. “Revealing Acetylene Separation Performances of Anion-Pillared MOFs by Combining Molecular Simulations and Machine Learning” Chemical Engineering Journal 464, 142731 (2023). (impact factor of 16.74)
158- Daglar H., Gulbalkan H., Nitasha H., Durak O., Uzun A., Keskin S. “Integrating Molecular Simulations with Machine Learning Guides the Design and Synthesis of [BMIM][BF4]/MOF Composites for CO2/N2 Separation” ACS Applied Materials & Interfaces 15, 17421–17431 (2023). (impact factor of 10.38)
157- Demir H., Daglar H., Gulbalkan H., Aksu O., Keskin S. “Recent Advances in Computational Modeling of MOFs: From Molecular Simulations to Machine Learning” Coordination Chemistry Reviews 484, 215112 (2023). (impact factor of 24.83)
156- Habib N., Durak O., Uzun A. Keskin S. “Incorporation of a pyrrolidinium-based ionic liquid/MIL-101 (Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity” Separation Purification Technology 312, 123346 (2023). (impact factor of 9.14)
155- Caglayan H.P, Unal U., Keskin S., Uzun A. “Effect of Surface Characteristics of Graphene Aerogels and Hydrophilicity of Ionic Liquids on CO2/CH4 Separation Performance of Ionic Liquid/Reduced Graphene Aerogel Composites” ACS Applied Nano Materials 6, 2203–2217 (2023). (impact factor of 6.14)
154- Aydin S., Altintas C., Erucar I., Keskin S. “Computational Investigation of Dual Filler-Incorporated Polymer Membranes for Efficient CO2 and H2 Separation: MOF/COF/Polymer Mixed Matrix Membranes” Industrial & Engineering Chemistry Research 62, 6, 2924–2936 (2023).
153- Guclu Y., Erer H., Demiral H., Zorlu Y., Altintas C., Keskin S., Semerci F. “Two-dimensional oxalamide based isostructural MOFs for CO2 capture” Journal of Solid State Chemistry 319, 123778 (2023).
152- Altintas C., Erucar I., Keskin S. “MOF/COF hybrids as next generation materials for energy and biomedical applications“ CrystEngComm 24, 7360-7371 (2022).
151- Demir H., Keskin S. “Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N2/H2 mixtures“ Molecular Systems Design & Engineering 7, 1707-1721 (2022). (Molecular Engineering in MOFs: Beyond Reticular Chemistry)
150- Daglar H., Keskin S. “Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs“ ACS Applied Materials & Interfaces 14, 32134–32148 (2022). (impact factor of 10.383)
149- Zeeshan M., Gulbalkan H.C., Durak O., Haslak Z.P., Unal U., Keskin S., Uzun A. “An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO-66 Composite Offering Infinite CO2 Selectivity“ Advanced Functional Materials 32, 2204149 (2022). (impact factor of 19.92)
148- Habib N., Durak O., Zeeshan M., Uzun A., Keskin S. “A Novel IL/MOF/Polymer Mixed Matrix Membrane having Superior CO2/N2 Selectivity” Journal of Membrane Science 658, 120712 (2022). (impact factor of 10.53)
147- Aksu G.O., Erucar I., Haslak Z.P., Keskin S. “Exploring Covalent Organic Frameworks for H2S+CO2 Separation from Natural Gas using Efficient Computational Approaches“ Journal of CO2 Utilization 62, 102077 (2022). (impact factor of 8.32)
146- Osterrieth, Rampersad, Madden, Rampal, Skoric, Connolly, Allendorf, Stavila, Snider, Ameloot, Marreiros, Ania, Azevedo, Garcia, Santos, Bu, Chang, Bunzen, Champness, Griffin, Chen, Lin, Coasne, Seth Cohen, Moreton, Colón, Chen, Clowes, Coudert, Cui, Hou, D’Alessandro, Doheny, Dincă, Sun, Doonan, Huxley, Evans, Falcaro, Ricco, Farha, Idrees, Islamoglu, Feng, Yang, Forgan, Bara, Furukawa, Sanchez, Gascon, Telalović, Ghosh, Mukherjee, Hill, Sadiq, Horcajada, Abraira, Kaneko, Kukobat, Kenvin, Keskin S., Kitagawa, Otake, RLively, DeWitt, Llewellyn, Lotsch, Emmerling, Pütz, Gastaldo, Padial, Martínez, Linares, Maspoch, Pino, Moghadam, Oktavian, Morris, Wheatley, Navarro, Petit, Danaci, Rosseinsky, Katsoulidis, Schröder, Han, Yang, Serre, Mouchaham, Sholl, Thyagarajan, Siderius, Snurr, Goncalves, Telfer, Lee, Ting, Rowlandson, Uemura, Iiyuka, van der Veen, Rega, Speybroeck, Rogge, Lamaire, Walton, Bingel, Wuttke, Andreo, Yaghi, Zhang, Yavuz, Nguyen, Zamora, Montoro, Zhou, Kirchon, Fairen-Jimenez “How Reproducible Are Surface Areas Calculated from the BET Equation?“ Advanced Materials 34, 2201502 (2022). (impact factor of 32.09)
145- Daglar H., Altintas C., Erucar I., Heidari G., Zare N. E., Moradi O., Srivastava V., Iftekhar S., Keskin S., Sillanpää M. “Metal-Organic Framework (MOF)-Based Materials for the Abatement of Air Pollution and Decontamination of Wastewater“ Chemosphere 303, 135082 (2022). (impact factor of 8.94)
144- Demir H., Keskin S. “Multi-Level Computational Screening of In Silico Designed MOFs for Efficient SO2 Capture“ Journal of Physical Chemistry C 126, 9875–9888 (2022).
143- Aydin S., Altintas C., Keskin S. “High-throughput Screening of COF Membranes and COF/Polymer MMMs for Helium Separation and Hydrogen Purification” ACS Applied Materials & Interfaces 14, 21738–21749 (2022). (impact factor of 10.383)
142- Durak O., Zeeshan M., Keskin S., Uzun A. “[BMIM][OAc] Coating Layer Makes Activated Carbon Almost Completely Selective for CO2″ Chemical Engineering Journal 437, 135436 (2022). (impact factor of 16.74)
141- Demir H., Keskin S. “Hypothetical yet Effective: Computational Identification of High-performing MOFs for CO2 Capture“ Computers & Chemical Engineering 160, 107705 (2022).
140- Gulbalkan H.C., Haslak Z.P., Altintas C., Uzun A., Keskin S. “Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation“ Separation and Purification Technology 287, 120578 (2022). (impact factor of 7.3)
139- Altintas C., Keskin S. “MOF Adsorbents for Flue Gas Separation Comparison of Material Ranking Approaches“ Chemical Engineering Research and Design 179, 308-318 (2022).
138- Durak O., Zeeshan M., Habib N., Gulbalkan H., Alsuhile A., Caglayan H.P., Kurtoglu-Oztulum S.F., Zhao Y., Haslak Z.P., Uzun A., Keskin S. “Composites of porous materials with ionic liquids: Synthesis, characterization, applications, and beyond“ Microporous and Mesoporous Materials 332, 111703 (2022).
137- Demir H., Aksu G.O., Gulbalkan H., Keskin S. “MOF Membranes for CO2 Capture: Past, Present and Future“ Carbon Capture Science & Technology 2, 100026 (2022). (Invited paper for New Trends in Membrane Technology for Carbon Capture)
136- Orhan I., Daglar H., Keskin S., Le T., Babarao, R. “Prediction of O2/N2 Selectivity in MOFs via High Throughput Computational Screening and Machine Learning” ACS Applied Materials & Interfaces 14, 736–749 (2021). (impact factor of 9.2)
135- Demir H., Keskin S. “Computational Insights into Efficient CO2 and H2S Capture Through Zirconium MOFs“ Journal of CO2 Utilization 55, 101811 (2021). (impact factor of 7.1)
134- Daglar H., Aydin S., Keskin S. “MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations“ Separation and Purification Technology 281, 119811 (2022). (impact factor of 7.3)
133- Demir S., Bilgin N., Cepni H.M., Furukawa H., Yilmaz F., Altintas C., Keskin S. “Enhanced water stability and high CO2 storage capacity of Lewis basic sites containing zirconium metal–organic framework” Dalton Transactions 50, 16587-16592 (2021).
132- Altundal O.F., Haslak P., Keskin S. “Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification” Industrial & Engineering Chemistry Research 60 (35) 12999–13012 (2021).
131- Aksu G.O., Haslak P., Erucar I., Keskin S. “Accelerating Discovery of COFs for CO2 Capture and H2 Purification Using Structurally Guided Computational Screening” Chemical Engineering Journal 427, 131574 (2022). (impact factor of 13.3)
130- Avci G., Altintas C., Keskin S. “Metal Exchange Boosts the CO2 Selectivity of MOFs having Zn-oxide Node” Journal of Physical Chemistry C 125, 31, 17311–17322 (2021).
129- Daglar H., Erucar I., Keskin S. “Recent Advances in Simulating Gas Permeation through MOF Membranes” Materials Advances 2, 5300-5317 (2021).
128- Gulbalkan H., Haslak P., Altintas C., Uzun A., Keskin S. “Assessing CH4/N2 Separation Potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer Composites” Chemical Engineering Journal 428, 131239 (2022). (impact factor of 13.3)
127- Guclu Y., Erer H., Demiral H., Altintas C., Keskin S., Tumanov N., Su B.L, Semerci F. “Oxalamide Functionalized Metal Organic Frameworks for CO2 Adsorption” ACS Applied Materials & Interfaces 13, 28, 33188-33198 (2021). (impact factor of 8.76)
126- Demir H., Keskin S. “Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 Separation: Towards the Goal of Discovering Stable and Effective Adsorbents” Molecular Systems Design & Engineering 6, 627-642 (2021).
125- Altintas C., Altundal O.F., Keskin S., Yildirim R. “Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation” Journal of Chemical Information and Modeling 61, 2146-2131 (2021).
124- Daglar H., Gulbalkan H.C., Avci G., Aksu G.O., Altundal O.F., Altintas C., Erucar I., Keskin S. “Effect of MOF Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs” Angewandte Chemie 60, 7828-7837 (2021). (impact factor of 13)
123- Bieniek A., Terzyk A., Wisniewski M, Roszek K., Kowalczyk P, Sarkisov L., Keskin S., Kaneko K. “MOF Materials as Therapeutic Agents, Drug Carriers, Imaging Agents and Biosensors in Cancer Biomedicine: Recent Advances and Perspectives” Progress in Materials Science 117, Article Number: 100743 (2021). (impact factor of 31.6)
122- Zeeshan M., Gulbalkan H.C., Haslak Z.P., Keskin S., Uzun A. “Doubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate” Microporous Mesoporous Materials 316, Article Number: 110947 (2021).
121- Kavak S., Durak O., Kulak H., Polat H.M., Keskin S. and Uzun A. “Enhanced Wastewater Treatment Performance of Ionic Liquid Impregnated MOF: Dye Removal by [BMIM][PF6]/MIL-53(Al) Composite” Frontier in Chemistry 8, 622567 (2021).
120– Aksu G.O., Daglar H., Altintas C., Keskin S., “Computational Selection of High-Performing COFs for Adsorption and Membrane-based CO2/H2 Separation” Journal of Physical Chemistry C 124, 41, 22577-22590 (2020).
119– Zeeshan M., Yalcin K., Oztuna F.E.S., Unal U., Keskin S., Uzun A. “A New Class of Porous Materials for Efficient CO2 Separation Ionic Liquid/Graphene Aerogel Composites” Carbon 171, 79-87 (2021).(impact factor of 8.82)
118– Avci G., Erucar I., Keskin S. “Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database” ACS Applied Materials & Interfaces 2, 37, 41567-41579 (2020). (impact factor of 8.76)
117- Daglar H., Erucar I., Keskin S. “Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening” Journal of Membrane Science 618, 118555 (2021). (impact factor of 7.18)
116– Daglar H., Keskin S. “Recent Advances, Opportunities, and Challenges in High-Throughput Computational Screening of MOFs for Gas Separations” Coordination Chemistry Reviews 422, 213470 (2020). (impact factor of 15.2) Selected to special issue of “Rising stars in chemistry of metal-organic frameworks”
115– Altundal O.F., Altintas C., Keskin S. “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). (impact factor of 11.3)
114– Zeeshan M., Kulak H., Kavak S., Polat H.M., Durak O., Keskin S., Uzun A. “Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites” Microporous Mesoporous Materials 306, 110446 (2020).
113– Durak O., Kulak H., Kavak S., Polat H.M., Keskin S. and Uzun A. “Towards complete elucidation of structural factors controlling thermal stability of IL/MOF composites: Effects of ligand functionalization on MOFs” Journal of Physics: Condensed Matter Special Issue: Metal-Organic Frameworks in Physics 32, 48 (2020).
112– Velioglu S. and Keskin S. “Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs” Materials Advances 1, 341-352 (2020). Selected as the cover of the journal
111– Kavak S., Kulak H., Polat H.M., Keskin S. and Uzun A. “Fast and Selective Adsorption of Methylene Blue from Water Using [BMIM][PF6]-Incorporated UiO-66 and NH2-UiO-66” Crystal Growth § Design 20, 6, 3590–3595 (2020).
110– Polat H.M., Kavak S., Kulak H., Uzun A. and Keskin S. “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). (impact factor of 10.6)
109– Keskin S. “Screening for Selectivity” Nature Energy 5, 8-9 (2020). (impact factor of 54.0)
108– Erucar I. and Keskin S. “Unlocking the Effect of H2O on CO2 Separation Performance of Promising MOFs Using Atomically-detailed Simulations” Industrial & Engineering Chemistry Research 59, 7, 3141–3152 (2020). Selected as the cover of IECR journal
107– Altintas C. and Keskin S. “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).
106– Bac S., Keskin S., Avci A.K. “Recent advances in sustainable syngas production by catalytic CO2 reforming of ethanol and glycerol” Sustainable Energy & Fuels 4, 1029-1047 (2020).
105– Bac S., Keskin S., Avci A.K. “Recent advances in materials for high purity H2 production by ethanol and glycerol steam reforming” International Journal of Hydrogen Energy 45, 34888-34917 (2020).
104– Avci G., Velioglu S., and Keskin S. “In-silico Design of MOFs with Enhanced CO2 Separation Performances: Role of Metal Sites” Journal of Physical Chemistry C 123, 46, 28255-28265 (2019).
103– Daglar H. and Keskin S. “High-throughput Screening of MOFs as Fillers in Mixed Matrix Membranes for Flue Gas Separation” Advanced Theory and Simulations 2, 1900109 (2019). Special Issue: Frontiers in Modeling Metal–Organic Frameworks
102-Zeeshan M., Nozari V., Keskin S., Uzun A. “Structural factors determining thermal stability limits of ionic liquid/MOF composites: Imidazolium ionic liquids combined with CuBTC and ZIF-8” Industrial & Engineering Chemistry Research 58, 31, 14124-14138 (2019).
101– Keskin S. and Alsoy Altinkaya S. “A review on computational modeling tools for MOF-based mixed matrix membranes” Computation Invited Review for the Special Issue: Computational Design and Characterization of Membranes, Membrane Materials and Membrane Separation Processes 7, 36, 7030036 (2019).
100- Kavak S., Polat H.M., Kulak H., Keskin S., Uzun A. “MIL-53(Al) as a Versatile Platform for Ionic Liquid/MOF Composites to Enhance CO2 Selectivity over CH4 and N2” Chemistry-An Asian Journal Invited Special Issue:Metal-Organic Frameworks and Their Applications 14, 3655-3667 (2019).
99- Polat H.M., Zeeshan M., Uzun A. and Keskin S. “Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations” Chemical Engineering Journal 373, 1179-1189 (2019).
98- Azar, A., Velioglu, S. and Keskin S. “Large-scale Computational Screening of MOF Membranes and MOF-based Polymer Membranes for H2/N2 Separations” ACS Sustainable Chemistry & Engineering 7, 10, 9525-9536 (2019).
97- Kulak H., Polat H.M., Kavak S., Keskin S., Uzun A. “Improving CO2 separation performance of MIL-53(Al) by incorporating 1-n-butyl-3-methylimidazolium methyl sulfate” Energy Technology 7, 1900157 (2019).
96- Altintas C., Avci G., Daglar H., Azar A., Erucar I., Velioglu S. and Keskin S. “An Extensive Comparative Analysis of Two MOF Databases: High-Throughput Screening of Computation-Ready MOFs for CH4 and H2 Adsorption” Journal of Materials Chemistry A 7, 9593-9608 (2019). Selected as 2019 Journal of Materials Chemistry A HOT Papers
95- Altintas C., Velioglu S. and Keskin S. “Reply to Comment on ‘Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening” ACS Applied Materials & Interfaces 11, 18, 16266-16271 (2019).
94- Jalal A., Can E., Keskin S., Yildirim R., Uzun A. “Selection Rules for Estimating the Solubility of C4-Hydrocarbons in Imidazolium Ionic Liquids Determined by Machine-Learning Tools” Journal of Molecular Liquids 284, 511-521 (2019).
93- Gulsoy Z., Sezginel K., Uzun A., Keskin S., Yildirim R. “Analysis of CH4 Uptake over MOFs Using Data Mining Tools” ACS Combinatorial Science 21 (4), 257-268 (2019).
92- Velioglu S. and Keskin S. “Simulation of H2/CH4 Mixture Permeation through MOF Membranes Using Non-Equilibrium Molecular Dynamics” Journal of Materials Chemistry A 7, 2301-2314 (2019).
91- Ongari D., Boyd P.G., Kadioglu O., Mace A.K., Keskin S., and Smit B. “Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials” Journal of Chemical Theory and Computation 15 (1), 382-401 (2019).
90- Altintas C. and Keskin S. “Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO2/CH4 Separations” ACS Sustainable Chemistry & Engineering 7, 2739-2750 (2019). Virtual Special Issue: Advanced Porous Materials: Design, Synthesis, and Applications in Sustainability
89- Inonu Z., Keskin S., Erkey C. “An Emerging Family of Hybrid Nanomaterials: MOF/Aerogel Composites” ACS Applied Nano Materials 1 (11), 5959-5980 (2018).
88- Nozari V., Zeeshan M., Keskin S., Uzun A. “Effect of Methylation in Ionic Liquids on the Gas Separation Performance of Ionic Liquid/Metal-Organic Framework Composites” CrystEngComm 20, 7137-2143 (2018).
87- Avci G., Velioglu S., and Keskin S. “High-throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture” ACS Applied Materials & Interfaces 10 (39), 33693-33706 (2018).
86- Zeeshan M., Keskin S., Uzun A. “Enhancing CO2/CH4 and CO2/N2 separation performances of ZIF-8 by post-synthetic modification with [BMIM][SCN]” Polyhedron 155, 485-492 (2018).
85- Zeeshan M., Nozari V., Yagci B., Isık T., Unal U., Ortalan V., Keskin S., and Uzun A. “A Core-Shell Type Ionic Liquid/Metal Organic Framework Composite: An Exceptionally High CO2/CH4 Selectivity” Journal of American Chemical Society 140 (32), 10113-10116 (2018).
This paper was at c&en news! Here is the link.
This paper was the cover of JACS:
84- Daglar H. and Keskin S. “Computational Screening of MOFs for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation” Journal of Physical Chemistry C 122 (30), 17347-17357 (2018).
83- Altintas C., Avci G., Daglar H., Azar A., Velioglu S., Erucar I. and Keskin S. “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening” ACS Applied Materials & Interfaces 10 (20), 17257-17268 (2018).
82- Altintas C., Avci G., Daglar H., Gulcay E., Erucar I. and Keskin S. “Computer Simulations of 4,240 MOF Membranes for H2/CH4 Separations: Insights into Structure-Performance Relations” Journal of Materials Chemistry A 6, 5836-5847 (2018).
81- Azar A. and Keskin S. “Computational Screening of MOFs for Acetylene Separation” Frontiers in Chemistry 6, 36, 1-10 (2018).
80- Altintas C., Erucar I. and Keskin S. “High-throughput Computational Screening of the MOF Database for CH4/H2 Separations” ACS Applied Materials & Interfaces 10 (4), 3668–3679 (2018).
79- Dokur D. and Keskin S. “Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations” Industrial & Engineering Chemistry Research 57(6), 2298-2309 (2018).
78-Erucar I. and Keskin S. “High-throughput Molecular Simulations of MOFs for CO2 Separation: Opportunities and Challenges” Frontiers in Materials 5:4, 1-6 (2018). (invited review paper)
77- Kadıoglu O. and Keskin S. “Efficient Separation of Helium from Methane using MOF Membranes” Separation and Purification Technology 191, 192-199 (2018).
76- Altintas C. and Keskin S. “Molecular Simulations of MOF Membranes for Separation of Ethane/Ethene and Ethane/Methane Mixtures” RSC Advances 7 (82), 52283-52295 (2017).
75- Nozari V., Keskin S. and Uzun A. “Towards Rational Design of Ionic Liquid/Metal Organic Framework Composites: Effects of Inter-Ionic Interaction Energy” ACS Omega 2 (10), 6613-6618 (2017).
74- Bac S., Keskin S., Avci A.K. “Modeling and Simulation of Water-Gas Shift in A Heat Exchange Integrated Microchannel Converter” International Journal of Hydrogen Energy 43, 1094-1104 (2017).
73- Erucar I. and Keskin S. “Computational Investigation of Metal Organic Frameworks for Storage and Delivery of Anticancer Drugs” Journal of Materials Chemistry B 5, 7342-7351 (2017).
72- Sumer Z. and Keskin S. “Adsorption and Membrane-Based CH4/N2 Separation Performances of MOFs” Industrial & Engineering Chemistry Research 56(30), 8713-8722 (2017).
71- Kinik F.P., Uzun A., Keskin S., “Ionic Liquid/Metal Organic Framework Composites: From Synthesis to Applications” ChemSusChem 10, 2842-2863 (2017).
70- Koyuturk B., Altintas C., Kinik F.P., Keskin S., Uzun A. “Improving Gas Separation Performance of ZIF-8 by [BMIM][BF4] Incorporation: Interactions and Their Consequences on Performance” Journal of Physical Chemistry C 121, 10370-10381 (2017).
69- Sumer Z. and Keskin S. “Molecular Simulations of MOF Adsorbents and Membranes for Noble Gas Separations” Chemical Engineering Science 164, 108-121 (2017).
68- Kinik, F.P., Altintas, C., Balci, V., Koyuturk, B., Uzun, A. and Keskin S. “[BMIM][PF6] Incorporation Doubles CO2 Selectivity of ZIF-8: Elucidation of Interactions and Their Consequences on Performance” ACS Applied Materials & Interfaces 8(45), 30992-31005 (2016).
67-Sumer Z. and Keskin S. “Ranking of MOF Adsorbents for CO2 Separations: A Molecular Simulation Study” Industrial & Engineering Chemistry Research 55(39), 10404-10419 (2016).
66- Gurdal Y. and Keskin S. “A New Approach for Predicting Gas Separation Performances of MOF Membranes” Journal of Membrane Science 519, 45-54 (2016).
65- Sumer Z. and Keskin S. “Computational Screening of MOF-based Mixed Matrix Membranes for CO2/N2 Separations” Journal of Nanomaterials Special Issue:Mesoporous Materials for Emerging Applications, 2016, 6482628, 1-12 (2016).
64- Erucar I. and Keskin S. “Computational Assessment of MOF Membranes for CH4/H2 Separations” Journal of Membrane Science 514, 313-321 (2016).
63- Erucar I. and Keskin S. “Efficient storage of drug and cosmetic molecules in bio-compatible MOFs: A molecular simulation study” Industrial & Engineering Chemistry Research 55 (7),1929–1939 (2016).
62- Sezginel K.B., Keskin S. and Uzun A. “Tuning Gas Separation Performance of CuBTC by Ionic Liquid Incorporation” Langmuir 32, 1139-1147 (2016).
61- Erucar I. and Keskin S. “Computational Methods for MOF/Polymer Membranes” The Chemical Record 16(2), 703-718 (2016).
60- Altintas C. and Keskin S. “Computational Screening of MOFs for C2H6/C2H4 and C2H6/CH4 Separations” Chemical Engineering Science 139, 49-60 (2016).
59- Adatoz E., Avci, A.K., and Keskin S. “Opportunities and Challenges of MOF-based Membranes in Gas Separations” Journal of Separation and Purification Technology 152, 207-237 (2015).
58- Basdogan Y., Sezginel K.B. and Keskin S. “Identifying Highly Selective MOFs for CH4/H2 Separations using Computational Tools” Industrial & Engineering Chemistry Research 54(34), 8479-8491 (2015).
57- Adatoz E. and Keskin S. “Application of MD Simulations to Predict Membrane Properties of MOFs” Journal of Nanomaterials 136867, 1-9 (2015).
56- Günay G., Yeşilel O. Z., Erer H., Keskin S. and Tabak A. “A Zinc(II) Metal Organic Framework Based on Flexible o-Phenylenediacetate and Rigid 4,4′-Azobis(pyridine) Ligands: Synthesis, Crystal Structure and Hydrogen Gas Adsorption Properties” Polyhedron 100, 108-113 (2015).
55- Erucar I. and Keskin S. “Computational Modeling of Bio-MOFs for CO2/CH4 Separations” Chemical Engineering Science 130, 120-128 (2015).
54- Altintas C. and Keskin S. “Molecular Simulations of Porous Coordination Network-based Mixed Matrix Membranes for CO2/N2 Separations” Molecular Simulation 41(16-17), 1396-1408 (2015).
53- Basdogan Y. and Keskin S. “Simulation and Modelling of MOFs for Hydrogen Storage” CrystEngComm 17(2), 261-275 (2015).
52- Sezginel K. B., Uzun A., and Keskin S. “Multivariable Linear Models of Structural Parameters to Predict Methane Uptake in Metal-Organic Frameworks” Chemical Engineering Science 124, 125-134 (2015).
51- Demir S, Cepni H.M., Topcu Y., Holynska M. and Keskin S. “A Phytochemical-containing Metal-Organic Framework: Synthesis, Characterization and Molecular Simulations for Hydrogen Adsorption” Inorganica Chimica Acta 427, 138-143 (2015).
50- Ozcan A. and Keskin S. “Effects of Molecular Simulation Parameters on Predicting Gas Separation Performance of ZIFs” Journal of Chemical Technology & Biotechnology 90(9), 1707-1718 (2015).
49- Yilmaz G., Ozcan A. and Keskin S. “Computational Screening of ZIFs for CO2 Separations” Molecular Simulation 41(9), 713-726 (2015).
48- Ozturk T. and Keskin S. “Computational Screening of PCNs for Adsorption and Membrane-based Gas Separations” Journal of Physical Chemistry C 118(25), 13988-13997 (2014).
47- Erucar I. and Keskin S. “Molecular Modeling of MOF-based Mixed Matrix Membranes” Current Organic Chemistry 18 (18), 2364-2380 (2014).
46- Yilmaz G. and Keskin S. “Molecular Modeling of MOF and ZIF-filled MMMs for CO2/N2 Separations” Journal of Membrane Science 454, 407-417 (2014).
45- Uzun A. and Keskin S. “Site Characteristics in Metal Organic Frameworks for Gas Adsorption” Progress in Surface Science 89, 56-79 (2014). (invited review paper, impact factor:9.140)
44- Erucar I., Manz T., Keskin S. “Effects of Electrostatic Interactions on Gas Adsorption and Permeability of MOF Membranes” Molecular Simulation 40, 557-570 (2014).
43- Arici M., Yesilel O.Z., Keskin S., Sahin O., “Gas Adsorption/Separation Properties of Metal Directed Self-Assembly of Two Coordination Polymers with 5-nitroisophthalate” Journal of Solid State Chemistry 210, 280-286 (2014).
42- Erer H., Yesilel O.Z., Arici M., Keskin S., Buyukgungor O., “2D-3D polycatenatedand3D-3D interpenetrated metal–organic frameworks constructed from thiophene-2,5-dicarboxylate and rigidbis(imidazole)ligands” Journal of Solid State Chemistry 210, 261-266 (2014).
41- Ozturk T.N. and Keskin S. “Predicting Gas Separation Performances of Porous Coordination Networks Using Atomistic Simulations” Industrial & Engineering Chemistry Research 52(49), 7627-7639 (2013).
40- Arici M., Yesilel O.Z., Keskin S., Sahin, O., Buyukgungor O. “The synthesis, characterization and theoretical hydrogen gas adsorption properties of copper(II)–3,3’–thiodipropionate complexes with imidazole derivatives” Journal of Coordination Chemistry 66(23), 4093-4106 (2013).
39- Erucar I., Yilmaz G., Keskin S. “Recent Advances in Metal Organic Framework-based Mixed Matrix Membranes” Chemistry – An Asian Journal 8, 1692-1704 (2013). (invited review paper)
38- Gurdal Y. and Keskin S. “Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations” Journal of Physical Chemistry C 117(10), 5229-5241 (2013).
37- Erucar I. and Keskin S. “High CO2 Selectivity of an Amine-Functionalized Metal Organic Framework in Adsorption-based and Membrane-based Gas Separations” Industrial & Engineering Chemistry Research 52(9), 3462-3472 (2013).
36- Keskin S. “Gas Adsorption and Diffusion in a Highly CO2 Selective Metal Organic Framework: Molecular Simulations” Molecular Simulation 39(1), 14-24 (2013).
35- Ulker Z., Erucar I., Keskin S. and Erkey C. “Novel nanostructured composites of silica aerogels with a metal organic framework” Microporous Mesoporous Materials 170, 352-358 (2013).
34- Günay G., Yesilel O.Z., Darcan C., Keskin S. and Buyukgungor, O. “Synthesis, crystal structures, molecular simulations for hydrogen gas adsorption, fluorescent and antimicrobial properties of pyrazine-2,3-dicarboxylate complexes” Inorganica Chimica Acta 399, 19-35 (2013).
33- Semerci F., Yesilel O.Z., Soylu H., Keskin S. and Buyukgungor, O. “A two-dimensional photoluminescent cadmium(II) coordination polymer containing a new coordination mode of pyridine-2,3-dicarboxylate: Synthesis, structure and molecular simulations for gas storage and separation applications” Polyhedron 50, 314-320 (2013).
32- Semerci F., Yesilel O.Z., Keskin S., Darcan C., Tas M. and Dal H. “Construction of homo- and heterometallic-pyridine-2,3- dicarboxylate metallosupramolecular networks with structural diversity: 1D T5(2) water tape and unexpected coordination mode of pyridine-2,3-dicarboxylate” CrystEngComm 15, 1244-256 (2013).
31- Yilmaz G. and Keskin S. “Predicting the Performance of ZIF/Polymer Mixed Matrix Membranes for CO2, CH4, H2 Separations Using Molecular Simulations” Industrial & Engineering Chemistry Research 51(43), 14218-14228 (2012).
30- Gunay H., Colak A.T., Yesilel O.Z., Keskin S., Buyukgungor O. “Different dimensionality in Mn(II), Co(II) and Ni(II) aminoisophthalate metal-organic compounds: Synthesis, characterization and gas adsorption properties” Polyhedron 48, 199-211 (2012).
29- Arici M., Yesilel O.Z., Keskin S., Tas M. “A Three-Dimensional Silver(I) Framework Assembled from 3,3’-Thiodipropionate: Synthesis, Structure and Molecular Simulations for Hydrogen Gas Adsorption” Polyhedron 45, 103-106 (2012).
28- Atci E. and Keskin S. “Understanding the Potential of Zeolite Imidazolate Framework Membranes in Gas Separations Using Atomically Detailed Calculations” Journal of Physical Chemistry C 116(29), 15525-15537 (2012).
27- Gurdal Y. and Keskin S. “Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion and Separation of Noble Gas Mixtures” Industrial & Engineering Chemistry Research 51(21), 7373-7382 (2012).
26- Erucar I. and Keskin S. “Computational Screening of Metal Organic Frameworks for Mixed Matrix Membrane Applications” Journal of Membrane Science 407-408, 221-230 (2012).
25- Atci E. and Keskin S. “Atomically Detailed Models for Transport of Gas Mixtures in ZIF Membranes and ZIF/Polymer Composite Membranes” Industrial & Engineering Chemistry Research 51(7), 3091-3100 (2012).
24- Yesilel O.Z., Gunay G., Darcan C., Soylu S., Keskin S. and Weng N.G. “An unusual 3D Metal-Organic Framework {[Ag4(μ4-pzdc)2(μ-en)2].H2O}n:C-H…Ag, N-H…Ag and (O-H)…Ag Interactions and an Unprecedented Coordination Mode for Pyrazine-2,3-dicarboxylate” CrystEngComm 14(8), 2817-2825 (2012).
23- Keskin S. “Adsorption, Diffusion and Separation of CH4/H2 Mixtures in Covalent Organic Frameworks: Molecular Simulations and Theoretical Predictions” Journal of Physical Chemistry C 116(2), 1772-1779 (2012).
22- Karakaya M., Keskin S., Avci A.K., “Parametric Study of Methane Steam Reforming to Syngas in a Catalytic Microchannel Reactor”, Applied Catalysis A: General, 411-412, 114-22 (2012).
21- Erucar I. and Keskin S. “Screening Metal Organic Framework-based Mixed Matrix Membranes for CO2/CH4 Separations” Industrial & Engineering Chemistry Research 50(22), 12606-2616 (2011).
20- Gunay G., Yesilel O.Z., Soylu S., Keskin S. and Dal H. “Two Novel 2D and 3D Coordination Polymers Constructed From Pyrazine-2,3-Dicarboxylic Acid and Chlorine Bridged Secondary Building Units” Synthetic Metals 161, 2471-2480 (2011).
19- Erucar, I. and Keskin S. “Separation of CO2 Mixtures Using Zn(bdc)(ted)0.5 Membranes and Composites: A Molecular Simulation Study” Journal of Physical Chemistry C 15(28), 13637-13644 (2011).
18- Liu J., Keskin S., Sholl D. and Johnson J.K. “Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H2 and CO2/CH4 Mixtures in ZIFs” Journal of Physical Chemistry C 115(25), 12560-12566 (2011).
17– Keskin S. “High CO2 Selectivity of A Microporous Metal-Imidazolate Framework: A Molecular Simulation Study” Industrial & Engineering Chemistry Research 50(13), 8230-8236 (2011).
16- Atci E., Erucar I., Keskin S. “Adsorption and Transport of CH4, CO2, H2 Mixtures in a Bio-MOF Material from Molecular Simulations” Journal of Physical Chemistry C 115(14), 6833-6840 (2011).
15- Keskin S. and Kizilel S. “Biomedical Applications of Metal Organic Frameworks” Industrial & Engineering Chemistry Research 50(4), 1799-1812 (2011). (one of the Top 10 Most-Cited Contemporary Favorites published in I&EC Research Click for the web site.)
14- Keskin S. “Atomistic Simulations for Adsorption, Diffusion and Separation of Gas Mixtures in Zeolite Imidazolate Frameworks” Journal of Physical Chemistry C 115, 800-807 (2011).
13- Keskin S. “Comparing Performance of CPO and IRMOF Membranes for Gas Separations Using Atomistic Models” Industrial & Engineering Chemistry Research 49(22), 11689-11696 (2010).
12- Keskin S. “Molecular Simulation Study of CH4/H2 Mixture Separations Using Metal Organic Framework Membranes and Composites” Journal of Physical Chemistry C 114(30), 13047-13054 (2010).
11- Keskin S., van Heest T.M., Sholl, D.S. “Can Metal-Organic Framework Materials Play a Useful Role in Large Scale Carbon Dioxide Separations?” ChemSusChem 3, 879-891 (2010). (Invited paper, Special Issue: “Carbon Capture and Sequestration”)
10- Keskin S. and Sholl, D.S. “Selecting Metal Organic Frameworks as Enabling Materials in Mixed Matrix Membranes for High Efficiency Natural Gas Purification”, Energy & Environmental Science 3, 343-351 (2010). (Journal impact factor:9.5 Themed Issue: “Fuels of the Future”)
9- Watanabe, T., Keskin, S., Nair, S. and Sholl, D.S. “Computational Identification of a Metal Organic Framework for High Selectivity Membrane-based Gas Separations”, Physical Chemistry Chemical Physics 11, 11389-11394 (2009).
8- Keskin S. and Sholl, D.S. “Efficient Methods for Screening of Metal Organic Frameworks for Gas Separations using Atomically-detailed Models”, Langmuir 25,11786-11795 (2009). (Listed as #4 the most cited paper of I&ECR journal in the last 3 years)
7- Keskin S., Liu J., Johnson J.K., Sholl D.S. “Atomically-detailed Models of Gas Mixture Diffusion through CuBTC Membranes”, Microporous Mesoporous Materials 125, 101-106 (2009). (Invited paper, Special Issue: “Diffusion in Micropores” in honor of Jorg Kärger)
6- Keskin S. and Sholl, D.S. “Assessment of a Metal-Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N2, H2 mixtures in MOF-5″, Industrial & Engineering Chemistry Research 48(2), 914-922 (2009). (chosen as ‘Fast Breaking Paper in Engineering‘ by Thomson Reuters)
5- Keskin S., Liu J., Rankin R.B., Johnson J.K., Sholl D.S., “Progress, Opportunities, and Challenges for Applying Atomically-detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials”, Industrial & Engineering Chemistry Research 48(5), 2355-2371 (2009). (Invited review paper, listed as #1 the most cited paper of I&ECR journal in the last 3 years)
4- Keskin S., Liu J., Johnson J.K., Sholl D.S. “Testing the Accuracy of Correlations for Multi-component Mass Transport of Adsorbed Gases in Metal Organic Frameworks: Diffusion of H2/CH4 Mixtures in CuBTC”, Langmuir 24(15), 8254-8261 (2008).
3- Keskin S., Akman U., Hortacsu O., “Soil Remediation via an Ionic Liquid and Supercritical CO2“, Chemical Engineering and Processing 47(9-10), 1693-1704 (2008).
2- Keskin S. and Sholl, D.S. “Screening Metal-Organic Framework Materials for Membrane-based Methane/Carbon Dioxide Separations”, Journal of Physical Chemistry C 111(38), 14055-14059 (2007).
1- Keskin S., Kayrak-Talay D., Akman U., Hortacsu O., “A Review of Ionic Liquids Towards Supercritical Fluid Applications”, Journal of Supercritical Fluids 43(1), 150-180 (2007). (Review paper, Top 25 Hottest Articles of Journal of Supercritical Fluids, ranked as #1 during Jul. 2007-Sep. 2008, ranked as #2 during Jul. 2009-Jun. 2010)
PUBLICATIONS IN BOOKS
8- Demir, S., Altintas, C., Keskin, S., Topcu, Y. “Metal-Organic Frameworks for Hydrogen Storage”, Handbook of Energy Materials, https://doi.org/10.1007/978-981-16-4480-1, Springer (2022).
7- Altintas, C., Erucar I., and Keskin S. “Computational Screening of MOFs for CO2 Capture”, Metal-organic Frameworks in Biomedical and Environmental Engineering, ISBN: 9780128095973, Springer Nature (2021).
6- Erucar I. and Keskin S. “MOFs for CH4 Storage”, Comprehensive Energy Systems, Porous Materials, ISBN: 9780128095973, Elsevier (2018).
5- Erucar I. and Keskin S. “Molecular Modeling of MOF Membranes for Gas Separations”, Membrane for Gas Separations, World Scientific Publishers-Imperial College Press (2017).
4- Keskin S. “Molecular Simulations for Adsorption-based CO2 Separation Using Metal Organic Frameworks”, Metal-Organic Frameworks, INTECH, ISBN:978-953-51-4811-1 (2016).Online version of the book is here.
3- Keskin S. and Avci A.K. “Numerical Solution Techniques”, Multiphase Catalytic Reactors: Theory, Design, Manufacturing and Applications, WILEY (2016).
2- Keskin S. “Molecular modeling of metal organic frameworks for carbon dioxide separation applications” Metal-Organic Frameworks: Materials Modeling towards Engineering Applications, Pan Stanford Publishing (2013).
1- Keskin S. “Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks” Molecular Dynamics-Theoretical Developments and Applications in Nanotechnology and Energy, INTECH, ISBN:978-953-51-0443-8 (2012). Online version of the book is here.
PATENTS
3- Haldoupis E., Keskin S., Nair S., Sholl D. “Screening Metal Organic Framework Materials”, US Patent App.
12/971,132.
2- Haldoupis E., Keskin S., Nair S., Sholl D. “Screening Metal Organic Framework Materials”, WO Patent
2,011,075,618.
1- Haldoupis E., Keskin S., Nair S., Sholl D. “Screening Metal Organic Framework Materials”, EP Patent
2,513,124.
OTHER PUBLICATIONS
2- Keskin, S. “Accelerating Development of Metal Organic Framework Membranes Using Atomically Detailed Simulations”, PhD Dissertation, Georgia Institute of Technology, 2009.
1- Keskin, S. “Cleaning of Contaminated Soils Using Ionic Liquid and Supercritical Carbon Dioxide”, MS Thesis, Boğaziçi University, 2006.