• Badwaik, Prashil, Shubham Chobe, and Ateeque Malani. "Computational Study of Asphaltene Adsorption on Carbonate Surface: Role of Molecular Structure and Oil Phase." Energy & Fuels , 38, no. 18 (2024): 17355-17369. https://doi.org/10.1021/acs.energyfuels.4c01744​​

• More information: The cover art depicts the qualitative free energy landscape of asphaltene molecule adsorption on a mineral surface. It highlights the locations of maxima and minima in the free energy profile, the barriers to adsorption, and the conformational changes in the asphaltene structure during the adsorption process. https://pubs.acs.org/toc/enfuem/38/18 

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• Shubham Chobe, Badwaik, Prashil, and Ateeque Malani. "Probing the energy landscapes and adsorption behaviour of asphaltene molecules near the silica surface: Insights from molecular simulations" Fluid Phase Equilibria, (2024) 114295.

• Badwaik, Prashil, Shubham Chobe, and Ateeque Malani. "Computational Study of Asphaltene Adsorption on Carbonate Surface: Role of Molecular Structure and Oil Phase." Energy & Fuels 38, no 18, (2024): 17355-17369.

• ​Chobe, Shubham, Prashil Badwaik, and Ateeque Malani. "Adsorption of Light Oil on Rock Surfaces: A Molecular Dynamics Study." In International Conference on Advances in Energy Research, pp. 515-523. Singapore: Springer Nature Singapore, 2023.  

• 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.

• ​​​​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.