Dr. Akbar completed his BSc and MSc from Aligarh Muslim University, India. He graduated with Ph.D. in Chemistry from IIT Madras. His first and second Postdoc appointments were in the Department of Mechanical Engineering and Climate and Space Sciences and Engineering at Michigan Engineering (ME) and the University of Michigan (UoM), Ann Arbor, USA, where he developed his interest in the field of combustion and atmospheric chemistry. He then moved to Sejong University Seoul, South Korea, as an Assistant Professor in the chemistry department. He was awarded a Young Reseacrh Fellow Grant by the National reseacrh Foundation of Korea. Before joining Khalifa University in August 2022, he worked as an assistant professor of physical chemistry at King Faisal University in Saudi Arabia. His main research areas focus on gas-phase astrochemistry, atmospheric chemistry, combustion chemistry, catalysis reactions, the design of new materials for molecular electronics, and organic reaction mechanisms related to anti-cancer drugs, applying theoretical and computational approaches. Dr. Akbar holds positions at various journals, including Assistant Editor at PLOS ONE and Review Editor at Springer Nature.
In this project, we apply quantum chemical methods in combination with statistical rate theory to predict the temperature and pressure branching ratios for novel biofuel molecules. We predict the reaction mechanism for thermal decomposition and oxidation of the fuel with the help of potential energy surfaces. Once the PES is constructed, the rate constants and branching ratios can be calculated.
In this project, we apply quantum chemical methods in combination with statistical rate theory to predict the temperature and pressure rate constants for atmospheric reactions. We predict the reaction mechanism for the photo-oxidation reaction and calculate the rate constant, atmopsheric lifetime and the product branching ratios.
In this project ,we design a new class novel materials for molecular electronics using Density Functional Theory and predict their stability.
Recent Publications
2025
(i)Y. Tong, X. Huang, H. Li, R. Zhao, M.Akbar Ali , Guangzhi Hu, Selective Silver Recovery through Single-Pyrrolic Nitrogen Engineered Carbon Electrodes: A Capacitive Deionization Breakthrough, Water Research, (2025), 124757.
(ii) Saswathy R and M Akbar Ali* Unveiling size-selective host-guest interaction of photo responsive nanorings with carbon nanotubes and fullerenes Scientific Reports (2025), 15, 1-18.
(iii) Naga Venkatesh, V. Choutipalli c, K. L. Shuford ,M Akbar Ali* Boronated aromatic ring-fused structure: An efficient electrocatalyst for sustainable ammonia synthesis from nitric oxide pollutant Fuel (2025) 404,136336833.
(iv) W-y Wu, Z-x Zheng, H-b Wan, J Mao, F-li Wang, L Yang, M. Akbar Ali* & Ling-hai Xie Optoelectronic behavior of spirocyclopentadithiophene in lattice aromatics Journal of Molecular Modeling (2025), 31, 194.
(v) M Akbar Ali* and S. Thripati, Computational Prediction for the Formation of Amides and Thioamides in the Gas Phase Interstellar Medium (ISM) Frontiers in Chemistry (2025) 13,1615586.
(vi) A. Irfan, Naga Venkateswara, U. R. Gandra, Robert Gyepes, Petr Henke, Martin Kubu, Jiri Mosinger, Youssef Belmabkhout, Ahsanulhaq Qurashi, Jiri C虒ejka, Russell Morris, Zhehao Huang, M Akbar Ali*, M Infas H Mohideen, Mechanistic Insights into Solvent-Mediated Halide-Specific Irreversible Transformation of Cu-MOF with Iodide Detection Capability Inorganic Chemistry, (2025), 64, 3326
(vii) Nandha Murthi, Naga Venkateswara, M Akbar Ali, Tanay Kundu, Pushparathinam Gopinath, Regioselective (3+ 2) cycloaddition reactions of zerumbone: synthesis of isoxazolines and spiro-pyrrolizidino-oxindoles, conformational diversity and theoretical insights, Organic & Biomolecular Chemistry (2025), 23, 7956.
(2024)
(viii) S Roy, S Budhathoki, AD Iqbal, AN Erickson, M Akbar Ali*, MA Alam, Domino Reaction Protocol to Synthesize Benzothiophene-Derived Chemical Entities as Potential Therapeutic Agents, The Journal of Organic Chemistry (2024) 89, 3781.
(ix) Naga Venkatesh and M Akbar Ali* Unveiling the Chemical Kinetics of Aminomethanol (NH2CH2OH): Insights into 虈OH and O 2 Photo-Oxidation Reactions and Formamide Dominance Frontiers in Chemistry (2024) 12, 1407355.
(x) Naga Venkatesh, Arka Bandyopadhyay and M Akbar Ali* A nodal flexible-surface three-dimensional carbon network with potential applications in lithium-ion battery anode materials Journal of Materials Chemistry C (2024), 12, 7878.
(xi) S. Thripati, and M Akbar Ali* Temperature- and Pressure-Dependent Branching Ratios for 1,4 Dimethylcyclohexyl (cy-C8H15 ) + O2 reaction: A Key Cyclic Component of Novel Biofuels, and Fossil Fuels, Fuel 378 (2024) 132833.
(xii) M Akbar Ali* and Saswathy R, and Formation of acetonitrile (CH3CN) under cold interstellar, tropospheric and combustion mediums Scientific Reports (2024) 14:22313.
(2023)
(xiii) Manas R Dash, M Akbar Ali*, Can A Single Ammonia and Water Molecules Enhance the Formation of Methanimine Under Tropospheric Condition?: Kinetics of •CH2NH2+ O2 (+ NH3/H2O) Frontiers in Chemistry (2023) 11, 1243235
xiv) M Akbar Ali*, Saswathy R, Temperature -and pressure-dependent branching ratios for 2,6-dimethylheptyl radicals (C9H19) + O2 reaction: An ab initio and RRKM/ME approach on a key component of bisabolane biofuel, Fuel (2023) 351, 128969.
(xv) NVR Nulakani, M Akbar Ali, V Subramanian, A Novel Quasi鈥怭lanar Two鈥恉imensional Carbon Sulfide with Negative Poisson's Ratio and Dirac Fermions, ChemPhysChem (2023) 24 (21), e202300266
(xvi) X Ran, J Yang, M Akbar Ali*, L Yang, Y Chen, Rational Design of Lewis Base Electron Transport Materials for Improved Interface Property in Inverted Perovskite Solar Cells: A Theoretical Investigation, Nanomaterials (2023) 13 (9), 1560
(xvii) M Akbar Ali* and Balaganesh, Effect of formic acid on O2+OHCHOH reaction Physical Chemistry Chemical Physics (2023) 25, 9965-9978..
(xviii) State of Art Techniques on Asymmetrical Perylene Diimide Derivatives: An Efficient Electron-Transport Materials for Perovskite Solar Cells’ Ran, Xueqin; Mohamad Akbar Ali,; Hu, Zhelu; Li, Ping; Xia, Yingdong; Zhang, Hui; Yang, Lei ; Chen, Yonghua Journal Physical Chemistry C (2023) 127, 5114-5124.
Our computational/Theoretical Chemistry group is seeking a motivated PhD Fellow who can propose the reaction pathways for the photo-oxidation of amines/imines or similar reaction systems or combustion chemistry reaction by applying a Quantum Chemical Approach with advanced statistical rate theory. In our lab we use various kind of softwares ( Gaussian09/16, MolPro, CFour, MultiWell, MESMER, Polyrate/GaussRate, GaussView, Jmol, CYLview) to generate the Potential Energy Surface and predict the temperature and pressure dependent rate constants .
As part of the project, the PhD will have access to state-of-the-art method and KU High Performance Computation Facilities at Unix Environment . The PhD and Postdoc will will get an opportunity to work and collobrate with other well known scientist in this area.
Interested candidate can send their CV to: akbar.mohamad@ku.ac.ae
