Journal Articles

62. Ashirov,T., Yazaydin, A. O.,, Coskun, A.; "Tuning the Transport Properties of Gases in Porous Graphene Membranes with Controlled Pore Size and Thickness", Advanced Materials, 2021, DOI: 10.1002/adma.202106785. (link)

61. Yu, K.B., Bowers, G.M., Loganathan, N., Kalinichev, A.G., Yazaydin, A. O.*; "Diffusion Behavior of Methane in 3D Kerogen Models", Energy & Fuels, 2021, DOI:10.1021/acs.energyfuels.1c02167. (link)

60. Madero-Castro, R. M., Calero, S., Yazaydin, A. O.*,; "A The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes", Journal of Molecular Liquids, 2021, 31, 202007294. (link)

59. Peeples, C.A., Kober, D., Schmitt, F.-J., Tholen, P., Siemensmeyer, K., Halldorson, Q., Cosut, B., Gurlo, A., Yazaydin, A. O., Hanna, G., Yücesan, G.; "A 3D Cu-Naphthalene-Phosphonate Metal-Organic Framework with Ultra-High Electrical Conductivity", Advanced Functional Materials, 2021, 31, 202007294. (link)

58. Shetty, D., Jahovic, I., Skorjanc, T., Erkal, T.S., Ali, L., Raya, J., Asfari, Z., Olson, M.A., Kirmizialtin, S., Yazaydin AO, Trabolsi, A.; "Rapid and Efficient Removal of Perfluorooctanoic Acid from Water with Fluorine-Rich Calixarene-Based Porous Polymers", ACS Applied Materials & Interfaces, 2020, 12, 43160-43166. (link)

57. Yücesan, G., Tholen, P., Peeples, C.A., Schaper, R., Bayraktar, C., Erkal, T.S., Ayhan, M. M., Cosut, B., Beckmann, J., Yazaydin, A. O., Mark, W., Hanna, G., Zorlu, Y.D.; "Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks", Nature Communications, 2020, 11, 3180. (link)

56. Yücesan, G., Ayhan, M. M., Bayraktar, C., Yu, K. B., Hanna, G., Yazaydin, A. O., Zorlu, Y.D.; "A nanotubular metal-organic framework with a narrow band gap from extended conjugation", Chemistry A European Journal, 2020, DOI:10.1002/chem.202001917. (link)

55. Yu, K.B., Yazaydin, A. O.*,; "Does Confinement Enable Methane Hydrate Growth at Low Pressures? Insights from Molecular Dynamics Simulations", Journal of Physical Chemistry C, 2020, 124, 11015-11022. (link)

54. Loganathan N, Yazaydin A.O., Bowers GM, Ngouana Wakou BF, Kalinichev AG, Kirkpatrick RJ; "Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Meso-Pores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation", Journal of Physical Chemistry C, 2020, 124, 2490-2500. (link)

53. Ozcan, A., Semino, R., Maurin, G., Yazaydin, A. O.*,; "Modelling of Gas Transport through Polymer/MOF Interfaces: A Microsecond-Scale Concentration Gradient-Driven Molecular Dynamics Study", Chemistry of Materials, 2020, 32, 1288-1296. (link)

52. Nair, S.S., Illyaskutty, N., Tam, B., Yazaydin, A. O.,, Emmerich, K., Steudel, A., Hashem, T., Schotner, L., Woll, C., Kohler, H., Gliemann, H.; "ZnO@ZIF-8: Gas sensitive core-shell hetero-structures show reduced cross-sensitivity to humidity", Sensors and Actuators B: Chemical, 2020, 304, 127184. (link)

51. Namsani, S., Ozcan, A., Yazaydin, A.O.*; "Direct Simulation of Ternary Mixture Separation in a ZIF-8 Membrane at Molecular Scale", Advanced Theory and Simulations, 2019, 1900120. (link)

50. Yücesan, G., Maares, M., Ayhan, M. M., Yu, K. B., Yazaydin, A. O., Harmandar, K., Haase, H., Beckmann, J., Zorlu, Y.,; "Alkali-phosphonate-MOFs", Chemistry A European Journal, 2019, 25, 11214-11217. (link)

49. Loganathan N, Bowers GM, Ngouana Wakou BF, Kalinichev AG, Kirkpatrick RJ, Yazaydin A.O.*; "Understanding Methane/Carbon Dioxide Partitioning in Clay Nano- and Meso-Pores with Constant Reservoir Composition Molecular Dynamics Modeling", Physical Chemistry Chemical Physics, 2019, 21, 6917-6924. (link)

48. Loganathan N, Yazaydin A.O., Kirkpatrick RJ,Bowers GM; "Tuning the Hydrophobicity of Layer-Structure Silicates To Promote Adsorption of Nonaqueous Fluids: Effects of F- for OH- Substitution on CO2 Partitioning into Smectite Interlayers", Journal of Physical Chemistry C, 2019, 123, 4848-4855. (link)

47. Zorlu, Y., Erbahar, D., Cetinkaya, A., Bulut, A., Erkal, T.S., Yazaydin, A. O., Beckmann, J., Yücesan, G.,; "A Cobalt Arylphosphonate MOF - Superior Stability, Sorption and Curie Magnetism Properties", Chemical Communications, 2019, 55, 3053-3056. (link)

46. Chen C., Ozcan A., Yazaydin A.O. , Ladewig, B.P.,; "Gas permeation through single-crystal ZIF-8 membranes", Journal of Membrane Science, 2019, 575, 209-216. (link)

45. Namsani S., Yazaydin A.O.* ; "Electric Field Induced Rotation of Halogenated Organic Linkers in Isoreticular Metal-Organic Frameworks for Nanofluidic Applications", Molecular Systems Design & Engineering, 2018, 3, 951-958. (link)

44. Loganathan N, Bowers GM, Yazaydin A.O. ,Kalinichev AG, Kirkpatrick RJ; "Competitive Adsorption of H2O and CO2 in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites", Journal of Physical Chemistry C, 2018, 122, 23460-23469. (link)

43. Akpinar, I., Yazaydin, A.O.*, "Adsorption of Atrazine from Water in Metal Organic Framework Materials", Journal of Chemical and Engineering Data, 2018, 63, 2368-2375. (link)

42. Loganathan N, Bowers GM, Yazaydin AO, Schaef HT, Loring JS, Kalinichev AG, Kirkpatrick RJ; "Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR, and GCMD Simulations", Journal of Physical Chemistry C, 2018, 122, 4391-4402. (link)

41. Akpinar, I., Yazaydin, A.O.*, "Rapid and Efficient Removal of Carbamazepine from Water by UiO-67", Industrial and Engineering Chemistry Research, 2017, 56, 15122-15130. (link)

40. Loganathan N, Yazaydin A.O.*, Bowers GM, Kalinichev AG, Kirkpatrick RJ; "Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite", Journal of Physical Chemistry C, 2017, 121, 24527-24540. (link)

39. Schaef HT, Loganathan N, Bowers GM, Kirkpatrick RJ, Yazaydin AO, Burton SD, Hoyt DW, Thanthiriwatte KS, Dixon DA, McGrail BP, Rosso KM, Ilton ES, Loring JS; "Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2", ACS Applied Materials & Interfaces, 2017, 9, 36783-36791. (link)

38. Bulut, A., Zorlu, Y., Worle, M., Cetinkaya, M., Kurt, H., Tam, B., Yazaydin, A. O.,, Beckmann, J., Yücesan, G., "Short Naphthalene Organophosphonate Linkers to Microporous Frameworks", Chemistry Select, 2017, 2, 7050-7053. (link)

37. Tam, B., Yazaydin, O.*, "Design of Electric Field Controlled Molecular Gates Mounted on Metal-Organic Frameworks", Journal of Materials Chemistry A, 2017, 5, 8690–8696. (link)

36. Schütrumpf, A., Bulut, A., Hermer, N., Zorlu, Y., Kirpi, E., Stock, N., Yazaydin, A,O., Yücesan, G., Beckmann, J., "From Tetrahedral Tetraphosphonic Acids E[p-C6H4P(O)(OH)2]4 (E=C, Si) to Porous Cu- and Zn-MOFs with Large Surface Areas", Chemistry Select, 2017, 2, 3035-3038. (link)

35. Ozcan, A., Perego, C., Salvalaglio, M., Parrinello, M., Yazaydin, O.*; "Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation", Chemical Science, 2017, 8, 3858–3865. (link)

34. Erkartal, M., Erkilic, U., Tam, B., Usta, H., Yazaydin, O.*, Hupp, J. T., Farha, O. K., and Sen, U., "From 2-methylimidazole to 1,2,3-triazole: A Topological Transformation of ZIF-8 and ZIF-67 by Post-synthetic Modification", Chemical Communications, 2017, 53, 2028–2031. (link)

33. Loganathan, N., Yazaydin, A.O., Bowers, G.M., Kalinichev, A.G., Kirkpatrick, R.J., "Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite", Journal of Physical Chemistry C, 2016, 120, 12429–12439. (link)

32. Erkartal, M., Aslan, A., Erkilic, U., Dadi, S., Yazaydin, O., Usta, H., Unal, S., "Anhydrous proton conducting poly(vinyl alcohol) (PVA)/ poly(2-acrylamido-2-methylpropane sulfonic acid) (PAMPS)/1,2,4-triazole composite membrane", International Journal of Hydrogen Energy, 2016, 41, 11321 -11330. (link)

31. Liao, J., Yazaydin, A.O., Yang, S., Li, F., Ding, L., "Molecular simulation studies of hydrogen enriched methane (HEM) storage in Covalent Organic Frameworks", Microprous and Mesoporous Materials, 2016, 231, 138-146. (link)

30. Loganathan, N., Yazaydin, A.O., Bowers, G.M., Kalinichev, A.G., Kirkpatrick, R.J., "Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface", Journal of Physical Chemistry C, 2016, 120, 10298-10310. (link)

29. Reddy, U.V., Bowers, G.M., Loganathan, N., Bowden, M., Yazaydin, A.O., Kirkpatrick, R.J., "Water Structure and Dynamics in Smectites: X-ray Diffraction and 2H NMR Spectroscopy of Mg–, Ca–, Sr–, Na–, Cs–, and Pb–Hectorite", Journal of Physical Chemistry C, 2016,120, 8863–8876. (link)

28. Yazaydin, A.O.*, Kirkpatrick, R.J., Bowers, G.M., "Molecular Dynamics Modeling of Carbon Dioxide, Water and Natural Organic Matter in Na-Hectorite", Physical Chemistry Chemical Physics, 2015,17, 23356-23367. (link)

27. Kirkpatrick, R.J., Kalinichev, A.G., Bowers, G.M., Yazaydin, A.O., Krishnan, M., Saharay, M., and Morrow, C.P., "NMR and Computational Molecular Modeling Studies of Mineral Surfaces and Interlayer Galleries: A Review", American Mineralogist, 2015, 100, 1341-1354. (link)

26. Cowan, M.G., Miller, R.G., Southon, P. D., Price, J. R., Yazaydin, O., Lane, J. R., Kepert, C. J., Brooker, S., "Selective Gas Adsorption in a Pair of Robust Isostructural MOFs Differing in Framework Charge and Anion Loading", Inorganic Chemistry, 2014, 53, 12076-12083. (link)

25. Ding, L., Yazaydin, A.O.,* "Hydrogen and Methane Storage in Ultrahigh Surface Area Metal-Organic Frameworks", Microprous and Mesoporous Materials, 2013, 182, 185-190. (link)

24. Yu, D., Yazaydin, A.O., Lane, J.R., Dietzel, Snurr, R.Q. “A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals”, Chemical Science, 2013, 4, 3544 - 3556. (link)

23. Boztas, A.O., Karakuzu, O., Galante, G., Ugur, Z., Kocabas, F., Altuntas, C. Z., Yazaydin, A.O., "Synergistic Interaction of Paclitaxel and Curcumin with Cyclodextrin Polymer Complexation in Human Cancer Cells", Molecular Pharmaceutics, 2013, 10, 2676-2683.  (link)

22. Ding, L., Yazaydin, A.O., "The Effect of SO2 on CO2 Capture in Zeolitic Imidazolate Frameworks", Physical Chemistry Chemical Physics, 2013,15, 11856-11861. (link)

21. Saharay, M., Yazaydin, A.O., Kirkpatrick, R.J., "Dehydration-Induced Amorphous Phases of Calcium Carbonate", Journal of Physical Chemistry B, 2013, 117, 3328-3336. (link)

20. Morrow, C.P., Yazaydin, A.O., Krishnan, M., Bowers, G.M., Kalinichev, A.G., Kirkpatrick, R.J., "Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite", Journal of Physical Chemistry C, 2013, 117, 5172-5187. (link)

19. McEwen, J., Hayman, J-D., Yazaydin, A.O., "A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon", Chemical Physics, 2013, 412, 72-76. (link)

18. Dubbeldam, D., Krishna, R., Calero, S., Yazaydin, A.Ö., "Computer-Assisted Screening of Ordered Crystalline Nanoporous
Adsorbents for Separation of Alkane Isomers", Angewandte Chemie International Edition, 2012, 51, 11867-11871. (link)

17. Ding, L., Yazaydin, A.Ö., "How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?", Journal of Physical Chemistry C, 2012, 116, 22987-22991. (link)

16. Farha, O.K., Eryazici, E., Jeong, N.K., Hauser, B.G., Wilmer, C.E., Sarjeant, A.A., Snurr, R.Q., Nguyen, S.T., Yazaydın, A.Ö.*, Hupp, J.T., "Metal−Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?", Journal of the American Chemical Society, 2012, 134, 15016-15021. (link)

15. Singer, J.W., Yazaydın, A.Ö., Kirkpatrick, R.J., Bowers, G.M., “Structure and Transformation of Amorphous Calcium Carbonate: a Solid-State 43Ca NMR and Computational Molecular Dynamics Investigation”, Chemistry of Materials, 2012, 24, 1828-1836. (link)

14. Dickey, A.N, Yazaydın, A.Ö., Willis, R.R., Snurr, R.Q., “Screening CO2/N2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory”, The Canadian Journal of Chemical Engineering, 2012, 90, 825-832. (link)

13. Eryazici, I., Farha, O.K., Hauser, B.G., Yazaydın, A.Ö., Sarjeant, A.A. , Nguyen, S.T., Hupp, J.T., “Two Large-Pore Metal-Organic Frameworks Derived from a Single Polytopic Strut”, Crystal Growth & Design, 2012, 12, 1075-1080. (link)

12. Farha, O.K., Yazaydın, A.O., Eryazici, I., Malliakas, C.D., Hauser, B.G., Kanatzidis, M.G., Nguyen, S.T., Snurr, R.Q., Hupp, J.T., “De Novo Synthesis of a Metal-Organic Framework Material Featuring Ultra-High Surface Area and Extraordinary Gas Storage Capacities”,  Nature Chemistry, 2010, 2, 944-948. (link)

11. Furukawa, H., Ko, N., Go,Y.B., Aratani,N., Choi,S.B., Choi,E., Yazaydın, A.O., Snurr, R.Q., O’Keeffe, M., Kim, J., Yaghi, O.M., “Ultra-High Porosity in Metal-Organic Frameworks”, Science, 2010, 329, 424-428. (link)

10. Bae, Y-S., Yazaydin, A.O., Snurr, R.Q., Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores, Langmuir, 2010, 26, 5475-5483. (link)

9. Yazaydin, A.O., Snurr, R.Q., Park, T.H., Koh, K., Liu, J., LeVan, M.D., Benin, A.I., Jakubczak, P., Lanuza, M., Galloway, D.B., Low, J.J., Willis, R.R., Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas using a Combined Experimental and Modeling Approach, Journal of the American Chemical Society, 2009, 131, 18198-18199. (link)

8. Yazaydin, A.O., Thompson, R.W., Molecular Simulation of Water Adsorption in Silicalite: Effect of Silanol Groups and Different Cations, Microporous & Mesoporous Materials, 2009, 123, 169-176. (link)

7. Yazaydin, A.O., Benin, A.I., Faheem, S.A., Jakubczak, P., Low, J.J., Willis, R.R., Snurr, R.Q., Enhanced CO2 Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules, Chemistry of Materials, 2009, 21, 1425-1430. (link)

6. Yazaydin, A.O., Thompson, R.W., Computing Adsorbate/Adsorbent Binding Energies and Henry’s Law Constants from Molecular Simulations, Environmental Engineering Science, 2009, 26, 297-304. (link)

5. Yazaydin, A.O., Martin, M.G., Bubble Point Pressure Estimates from Gibbs Ensemble Simulations, Fluid Phase Equilibria, 2007, 260, 195-198. (link)

4. Kotdawala, R.R., Yazaydin, A.O., Kazantsiz, N., Thompson, R.W., A Molecular Simulation Approach to the Study of Adsorption of Hydrogen Cyanide and Methyl Ethyl Ketone in Silicalite, Mordenite, and Zeolite Beta Structures, Molecular Simulation, 2007, 33, 843-850. Invited paper. (link)

3. Yazaydin, A.O., Thompson, R.W., Simulating the Vapour-Liquid Equilibria of 1,4-Dioxane, Molecular Simulation, 2006, 32, 657-662. (link)

2. Yazaydin, A.O., Thompson, R.W., Molecular Simulation of the Adsorption of MTBE in Silicalite, Mordenite and Zeolite Beta, Journal of Physical Chemistry B, 2006, 110, 14458-14462. (link)

1. Yazaydin, A.O., Eroglu I., Han E., Turker L., Scanning Electron Microscopic Studies of Porous Carbon Electrodes Used in Alkaline Fuel Cells, Chemical Engineering Communications, 2003, 190, 976-985. (link)

Book Chapters

3. “Screening of Zeolitic Imidazolate Frameworks for Preconcentration of Hazardous Chemicals”, Inanc, I., Yazaydin, O.,* in “Nanotechnology to Aid Chemical and Biological Defense”, T. A. Camesano, Ed., 2015, Springer.(link)

2. “Molecular Modeling of Metal-Organic Frameworks”, Snurr, R.Q., Yazaydin, A.O.,Dubbeldam, D., and Frost, H., in “Metal-Organic Frameworks: Design and Application”, L.R. MacGillivray, Ed., June 2010, Wiley-VCH.Invited chapter. (link)

1. “Nanotechnology for CO2 Capture”,Willis, R.R., Benin, A.I., Snurr, R.Q.,and Yazaydin, A.O., in “Nanotechnology for the Energy Challenge”, J. Garcia-Martinez, Ed., March 2010 Wiley-VCH. Invited chapter. (link)


1. Willis, R.R., Low, J.J., Faheem, S.A., Benin, A.I., Snurr, R.Q., Yazaydin, A.O., Gas adsorption on Metal-Organic Frameworks, 2012. (US Patent No: 8,227,375). (link)