Badwaik, Prashil, Shubham Chobe, and Ateeque Malani. "Investigation of Light Oil–Rock Interactions Using Molecular Dynamics Simulations." Energy & Fuels 37, no. 20 (2023): 15523-15536.

Shere, Inderdip, Sai Adapa, and Ateeque Malani. "Development of coarse-grained potential of silica species." Molecular Simulation 48, no. 15 (2022): 1343-1355.

Adapa, Sai, and Ateeque Malani. "Cation hydration by confined water and framework-atoms have crucial role on thermodynamics of clay swelling." Scientific Reports 12, no. 1 (2022): 17810.

Shere, Inderdip, and Ateeque Malani. "Understanding the mechanism and kinetics of the formation and breaking of ring structures during silica polymerization: a computational study." Physical Chemistry Chemical Physics 24, no. 18 (2022): 11151-11168

Adapa, Sai, and Ateeque Malani. "Role of cation size on swelling pressure and free energy of mica pores." Journal of Colloid and Interface Science 599 (2021): 694-705.

Meghwal, Bablu, Nakul Rampal, and Ateeque Malani. "Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study." Energy & Fuels 34, no. 12 (2020): 16023-16034.

Samanta, Bipasa, Meena B. Singh, and Ateeque Malani. "Energetics and structural behavior of asphaltene molecules near mica surface: Molecular simulation study." Energy & Fuels 34, no. 4 (2020): 4071-4083.

Shere, Inderdip, and Ateeque Malani. "Porosity development in silica particles during polymerization: Effect of solvent reactivity and precursor concentration." The Journal of Physical Chemistry C 124, no. 1 (2019): 520-530.

Sharma, Abhishek, Ravichandar Babarao, Nikhil V. Medhekar, and Ateeque Malani. "Computational design of multilayer frameworks to achieve DOE target for on-board methane delivery." Carbon 152 (2019): 206-217.​

Adapa, Sai, Dhananjay R. Swamy, Samhitha Kancharla, Swastik Pradhan, and Ateeque Malani. "Role of mono-and divalent surface cations on the structure and adsorption behavior of water on mica surface." Langmuir 34, no. 48 (2018): 14472-14488.

Singh, Meena B., Nakul Rampal, and Ateeque Malani. "Structural behavior of isolated asphaltene molecules at the oil–water interface." Energy & Fuels 32, no. 8 (2018): 8259-8267.

Sharma, Abhishek, Ravichandar Babarao, Nikhil V. Medhekar, and Ateeque Malani. "Methane adsorption and separation in slipped and functionalized covalent organic frameworks." Industrial & Engineering Chemistry Research 57, no. 14 (2018): 4767-4778.

Adapa, Sai, and Ateeque Malani. "Role of hydration energy and co-ions association on monovalent and divalent cations adsorption at mica-aqueous interface." Scientific Reports 8, no. 1 (2018): 12198

Shere, Inderdip, and Ateeque Malani. "Polymerization kinetics of a multi-functional silica precursor studied using a novel Monte Carlo simulation technique." Physical Chemistry Chemical Physics 20, no. 5 (2018): 3554-3570.

Shere, Inderdip, and Ateeque Malani. "Porosity development in silica particles during polymerization: Effect of solvent reactivity and precursor concentration." The Journal of Physical Chemistry C 124, no. 1 (2019): 520-530.

Sharma, Abhishek, Ravichandar Babarao, Nikhil V. Medhekar, and Ateeque Malani. "Computational design of multilayer frameworks to achieve DOE target for on-board methane delivery." Carbon 152 (2019): 206-217.

Sharma, Abhishek, Ateeque Malani, Nikhil V. Medhekar, and Ravichandar Babarao. "CO 2 adsorption and separation in covalent organic frameworks with interlayer slipping." CrystEngComm 19, no. 46 (2017): 6950-6963.

Sharma, Abhishek, Runhong Huang, Ateeque Malani, and Ravichandar Babarao. "Computational materials chemistry for carbon capture using porous materials." Journal of Physics D: Applied Physics 50, no. 46 (2017): 463002.

Kaleeswaran, Dhananjayan, Rajendran Antony, Abhishek Sharma, Ateeque Malani, and Ramaswamy Murugavel. "Catalysis and CO2 Capture by Palladium‐Incorporated Covalent Organic Frameworks." ChemPlusChem 82, no. 10 (2017): 1253-1265.

Khan, Saqib Yar, Mohd Yusuf, and Ateeque Malani. "Selection of Amine in natural gas sweetening process for Acid Gases removal: A review of recent studies." Pet. Petrochemical Eng. J 1, no. 3 (2017): 1-7.

​​​​Debbarma, Rousan, and Ateeque Malani. "Comparative study of water adsorption on a H+ and K+ ion exposed mica surface: Monte carlo simulation study." Langmuir 32, no. 4 (2016): 1034-1046.

Malani, Ateeque, Anilkumar Raghavanpillai, Ernest B. Wysong, and Gregory C. Rutledge. "Can dynamic contact angle be measured using molecular modeling?." Physical Review Letters 109, no. 18 (2012): 184501.

Malani, Ateeque, and K. G. Ayappa. "Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces." Molecular Simulation 38, no. 13 (2012): 1114-1123.

Malani, Ateeque, and K. G. Ayappa. "Relaxation and jump dynamics of water at the mica interface." The Journal of chemical physics 136, no. 19 (2012): 194701.

Malani, Ateeque, Scott M. Auerbach, and Peter A. Monson. "Monte Carlo simulations of silica polymerization and network formation." The Journal of Physical Chemistry C 115, no. 32 (2011): 15988-16000.

Malani, Ateeque, Sohail Murad, and K. G. Ayappa. "Hydration of ions under confinement." Molecular Simulation 36, no. 7-8 (2010): 579-589.

Malani, Ateeque, Scott M. Auerbach, and Peter A. Monson. "Probing the mechanism of silica polymerization at ambient temperatures using Monte Carlo simulations." The Journal of Physical Chemistry Letters 1, no. 21 (2010): 3219-3224.

Malani, Ateeque, K. G. Ayappa, and Sohail Murad. "Influence of hydrophilic surface specificity on the structural properties of confined water." The Journal of Physical Chemistry B 113, no. 42 (2009): 13825-13839.

Malani, Ateeque, and K. G. Ayappa. "Adsorption isotherms of water on mica: redistribution and film growth." The Journal of Physical Chemistry B 113, no. 4 (2009): 1058-1067.

Ayappa, K. G., Ateeque Malani, Patil Kalyan, and Foram Thakkar. "Molecular simulations: probing systems from the nanoscale to mesoscale." Journal of the Indian Institute of Science 87, no. 1 (2007): 35.

Malani, A., K. G. Ayappa, and S. Murad. "Effect of confinement on the hydration and solubility of NaCl in water." Chemical Physics Letters 431, no. 1-3 (2006): 88-93.