Özeren, H. D.; Balçık, M.; Ahunbay, M. G., Elliott, J. R. In Silico Screening of Green Plasticizers for Poly(vinyl chloride), Macromolecules, 52, 2421−2430, 2019.

Velioglu S., Ahunbay, M. G., Tantekin-Ersolmaz S.B. “CO₂ sorption induced plasticization in thermally rearranged 6FDA-bisAPAF”, Journal of Membrane Science, 556, 23-33, 2018..

Ahunbay, M. G.; Tantekin-Ersolmaz, S. B.; Krantz, W. B. “Energy optimization of a multistage reverse osmosis process for seawater desalination”, Desalination, 429, 1-11, 2018.

Balçık, M.; Ahunbay, M. G. “Prediction of sorption-induced plasticization pressure in polyimides via atomistic simulations”, Journal of Membrane Science, 547, 146-155, 2018.

Ahmadi, M.; Taş, E.; Kılıç, A.; Tantekin-Ersolmaz, S. B.; Ahunbay, M. G. ; Talinli, N.; Kumbaracı, V. “MMIF/Matrimid^® Mixed Matrix Membranes for CO₂ Separation: A Highly Selective  Microporous Metal-Imidazolate Framework”, ACS Appl. Mater. Interfaces, 9, 35936–35946, 2017.

Kürklü, S.; Velioglu, S.; Ahunbay, M. G.; Tantekin-Ersolmaz, S. B.; Krantz, W. B. “Concurrent Desalination and Boron Removal (CDBR) Process”, Desalination, 423,79-94, 2017.

Velioglu, S.; Ahunbay, M. G.; Tantekin-Ersolmaz, S. B. “Novel Co-polyimides Containing pBAPS (bis [4-(4-Aminophenoxy) Phenyl] Sulfone) for CO₂ Separation”, Separation and Purification Technology, 178, 90-104, 2017.

Demir B., M. G. Ahunbay, “Adsorption of perfluorohexane in BAM-P109 type activated carbon via molecular simulation”, Adsorption Science & Technology, 34, 179-192, 2016.

Kılıç A., Atalay-Oral Ç., Sirkecioglu, A., S. B. Tantekin-Ersolmaz; M.G. Ahunbay, ”Sod-ZMOF/Matrimid(R) mixed matrix membranes for CO2 separation”, Journal of Membrane Science, 489, 81-89, 2015.

S. Velioglu, X.  Yao, J. Devemy, M.G. Ahunbay, S. B. Tantekin-Ersolmaz, A. Dequidt, M. F. C. Gomes, A. A. H. Padua, “Solvation of a Cellulose Microfibril in Imidazolium Acetate Ionic Liquids: Effect of a Cosolvent”, J. Phys. Chem. B, 118, 14860-14869, 2015 (doi: 10.1021/jp508113a).

B. Demir, M. G. Ahunbay, “Propane/Propylene Separation in Ion-Exchanged Zeolite-like Metal Organic Frameworks”, Micro. Meso. Mater. 185-193, 2014 (doi: 10.1016/j.micromeso.2014.07.028).

B. Demir, M. G. Ahunbay, “Prediction of Perfluorohexane Adsorption in BCR-704 Zeolite via Molecular Simulation”, Fluid Phase Equiblibria, 366, 152-158, 2014 (doi:10.1016/j.fluid.2013.07.009).

B. Demir, M. G. Ahunbay, “CO2/CH4 Separation in Ion-Exchanged Zeolite-like Metal Organic Frameworks with Sodalite Topology (sod-ZMOFs)”, J. Phys. Chem. C, 117, 15647−15658, 2013.

Ekhteiari Salmas, R.; Demir, B. ; Yildirim, E. ; Sirkecioglu, A.; Yurtsever, M.; Ahunbay, M. G. “Ag-Na Ion Exchange Dynamics in LTA Zeolite Membranes”, J. Phys. Chem. C, 117:1663–1671, 2013.

Güvenç, E.; Ahunbay, M. G. “Adsorption of Methyl Tertiary Butyl Ether and Trichloroethylene in MFI-Type Zeolites”, J. Phys. Chem. C, 116, 21836−21843, 2012.

Panos, M.; Sen, T.; Ahunbay, M. G., Molecular Simulation of Fibronectin Adsorption onto Polyurethane Surfaces, Langmuir, 28 (34), 12619–12628, 2012.

Velioglu S., Ahunbay, M. G., Tantekin-Ersolmaz S.B. “Investigation of CO2-induced Plasticization in Fluorinated Polyimide Membranes via Molecular Simulation”, Journal of Membrane Science, 417-418, 217-227, 2012.

Ahunbay, M. G., " Monte Carlo Simulation of Water Adsorption in Hydrophobic MFI Zeolites withHydrophilic Sites”, Langmuir, 27, 4986–4993, 2011.

Arı M, Ahunbay M.G., Yurtsever M., Erdem-Senatalar A., “Molecular Dynamics Simulation of Water Diffusion in MFI-Type Zeolites”, Journal of Physical Chemistry B, 113, 8073-8079, 2009.

Ahunbay, M. G., Karvan, O., Erdem-Senatalar, A, "MTBE adsorption and diffusion  in silicalite-1", Microporous and Mesoporous Materials, 11 (1-2), 93-97, 2008.

Ahunbay, M. G., "Molecular simulation of adsorption and diffusion of chlorinated alkenes in ZSM-5 zeolites", Journal of Chemical Physics, 127, 044707, 2007.

Ungerer P., Nieto-Draghi C., Rousseau B., Ahunbay G., Lachet V. "Molecular Simulatıon of the Thermophysical Properties of Fluids: From Understanding Toward Quantitative Predictions", Journal of Molecular Liquids, 134 (1-3): 71-89 Sp. Iss.  SI, 2007.

Ahunbay, M. G.; Ungerer, Ph.; Teuler; J.-M., Mackie A.; “Optimized intermolecular  potential for aromatic hydrocarbons based on Anisotropic United Atoms. III  Polyaromatic and naphthenoaromatic hydrocarbons,” Journal of Physical Chemistry B, 109(7), 2970-2976, 2005.

Boutard, Y., Ungerer, Ph.; Teuler; J.-M.,Ahunbay, M. G., Sabater S.F, Perez, J.,  Mackie A., Bourasseau, E.;“Extension of the Anisotropic United Atoms  intermolecular potential to amines, amides and alkanols. Application to the  problems of the 2004 Fluid Simulation Challenge,” Fluid Phase Equilibria, 236(1-2), 25-41, 2005.

Ahunbay, M. G.; Elliott, J. R., Jr.; Talu, O.; “The Role of Zeolite Pore Structures on  Surface Resistances during the Separation of Binary Mixtures,” Adsorption, 11,  313-318, 2005.

Ahunbay, M. G.; Elliott, J. R., Jr.; Talu, O.; “The Effect of Surface Resistances on  the Diffusion of Binary Mixtures in the Silicalite Single Crystal Membrane,” Journal  of Physical Chemistry B, 109(2), 923-929, 2005.

Ahunbay M. G.; Kranias S.; Lachet V.; Ungerer Ph.; “Prediction of thermodynamic  properties of heavy hydrocarbons by Monte Carlo simulation”, Fluid Phase  Equilibria, 224(1), 73-81, 2004.

O. Contreras-Camacho; Ungerer, Ph.; Ahunbay, M. G.; Lachet, V; Boutin ,A;  Fuchs, A.H, Mackie A.D.;“Optimized intermolecular potential for aromatic  hydrocarbons based on Anisotropic United Atoms. II. Alkylbenzenes,” Journal of  Physical Chemistry B, 108(37), 14115-14123, 2004.

Ahunbay, M. G.; Elliott, J. R., Jr.; Talu, O.; “Surface Resistance to Permeation Through the Silicalite Single Crystal Membrane: Variation with Permeant,” Journal of Physical Chemistry B, 108(23), 7801-7808, 2004.

Ahunbay, M. G.; Elliott, J. R., Jr.; Talu, O.; “The Diffusion Process of Methane Through a Silicalite SingleCrystal Membrane,” Journal of Physical Chemistry B, 106(20), 5163-5168, 2002.