• PhD in Chemical Engineering, University of South Carolina (Columbia, SC, USA), 2021
• Master of Science in Chemical Engineering, University of Tehran (Tehran, Iran), 2013
• Bachelor of Science in Chemical Engineering, Shiraz University (Shiraz, Iran), 2011 

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Research

Our research focuses on developing and applying computational approaches to understand heterogeneous catalytic reactions in complex chemical environments. A particular emphasis is placed on how the surrounding reaction medium—including liquid water and polymer melts—modifies catalyst–adsorbate interactions, reaction energetics, mechanisms, and ultimately catalytic activity and selectivity. By obtaining a molecular-level understanding of these interfacial phenomena, our research aims to provide fundamental insight that can guide the rational design of catalysts and sustainable chemical processes, with applications including aqueous-phase catalysis, plastics recycling and upcycling, and conversion of renewable carbon resources.

To address these challenges, we integrate first-principles calculations, molecular dynamics simulations, multiscale QM/MM methods, machine learning and neural network potentials, and microkinetic modeling. A central goal of our research is to develop computational frameworks that bridge the accuracy of quantum-mechanical calculations with the length and time scales required to represent realistic catalytic environments. These approaches enable us to explicitly describe catalyst–solvent and catalyst–polymer interactions and provide a route toward connecting molecular-scale phenomena with experimentally observed catalytic behavior. More broadly, we seek to combine computational chemistry, molecular simulation, and machine learning to accelerate mechanistic understanding and predictive catalyst design.

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 Selected Publications

•  Zare, M.; Sahsah, D.; Saleheen, M.; Behler, J.; Heyden, A. Atomistic Insights into Aqueous-Phase Carbonyl Hydrogenation over Ru Catalysts from a Hybrid Quantum Mechanical/Molecular Mechanical/Machine Learning Potential. ACS Catal. 2026, 16, 8702–8718.
• Zare, M.; Sahsah, D.; Bamidele, O. H.; Heyden, A. Polyolefin Melt-Phase Effects on Alkane Hydrogenolysis over Pt Catalysts. Chem Catalysis 2024, 4, 101093.
• Zare, M.; Kots, P. A.; Hinton, Z. R.; Epps, T. H.; Korley, L. T. J.; Caratzoulas, S.; Vlachos, D. G. Effect of Reaction Media on Hydrogenolysis of Polyethylene Plastic Waste: Polymer–Surface Interactions in Small Alkane/Polymer Blends. Appl. Catal. B Environ. Energy 2024, 351, 123969.
• Zare, M.; Saleheen, M.; Singh, N.; Uline, M. J.; Faheem, M.; Heyden, A. Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis. JACS Au 2022, 2, 2119–2134.
• Zare, M.; Saleheen, M.; Kundu, S.; Heyden, A. Dependency of Solvation Effects on Metal Identity in Surface Reactions. Commun. Chem. 2020, 3, 187.