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 theories to investigate the reaction mechanisms and kinetics of chemically important molecules under atmospheric and interstellar medium (ISM) conditions. We predict reaction pathways and potential energy surfaces and calculate temperature- and pressure-dependent rate constants, atmospheric lifetimes, and product branching ratios.
For atmospheric chemistry, we investigate photo-oxidation and oxidation reactions under conditions relevant to the troposphere and stratosphere, providing insights into the fate and transformation of atmospheric trace gases and pollutants. For astrochemical applications, we predict the formation, transformation, and destruction of complex molecules in the ISM, particularly under the extremely low-temperature, low-pressure, and low-density conditions characteristic of molecular clouds and other interstellar environments.
The combination of high-level quantum chemistry, statistical rate theory, and kinetic modeling enables us to connect molecular-level reaction mechanisms with their broader atmospheric and astrochemical implications.
In this project ,we design a new class novel materials for molecular electronics using Density Functional Theory and predict their stability.
Recent Publications
2026
(i) Lei Yang*, Jun Yang, Shi-rui Chen, Wen-bin Xie, Cong Sun, Wang-yang Wu, Xin-zhe Peng, Manas Ranjan Dashc, Xue-qin Ran, M Akbar Ali*, Ling-hai Xie Planarization engineering of benzodithiophene-based nanogrids for enhanced carrier mobility and emission performance Chemical Engineering Journal, 181124
(ii) S Elkasabi, AM Alloush, JJ Habr, M Akbar Ali, M Abd-Ellah, MIH Mohideen A Structure–Function Taxonomy of Metal-Organic Framework Functionalization for Carbon Dioxide Capture , Carbon Capture Science & Technology, 100671, 2026
(iii) Saswathy R, NVR Nulakani, M Akbar Ali* Electronic band gap engineering of pyrene-based α-graphyne through chemical functionalization and mechanical strain Physical Chemistry Chemical Physics 28 (12), 7452-7464 1, 2026
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 to investigate reaction mechanisms and kinetics using quantum chemistry, advanced statistical rate theory, and machine learning. Research topics include the photo-oxidation of amines/imines and related atmospheric reactions, combustion chemistry, and chemical processes at the air–water interface.
The research will focus on identifying reaction pathways, developing potential energy surfaces, and predicting temperature- and pressure-dependent rate constants, atmospheric lifetimes, and product branching ratios. The project will also explore machine-learning approaches for predicting reaction barrier heights and accelerating quantum-chemical calculations, particularly for complex reaction systems and air–water interfacial chemistry.
The group utilizes advanced computational chemistry and kinetic modeling packages, including Gaussian 09/16, MOLPRO, CFOUR, MultiWell, MESMER, POLYRATE/GaussRate, GaussView, Jmol, and CYLview.
This PhD project offers interdisciplinary training at the interface of computational chemistry, atmospheric and combustion chemistry, interfacial chemistry, statistical kinetics, and machine learning.
Interested candidate can send their CV to: akbar.mohamad@ku.ac.ae
