Hadia N, Abhishek Kumar Gupta, Choksi H. Advancements in Molecular Simulations of Chemical Enhanced Oil Recovery Processes: A Review. Energy & Fuels, 2025, 39,:22914-42.
Sidharth Behera, Abhishek Kumar Gupta*, Gangotree Rai. Influence of Li+ and Na+ metal cations on the Structure and dynamics of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate [EMIM][OTF] ionic liquid- A molecular dynamics simulations study, Journal of Molecular Liquids, 2025, 434, 127988
Gangotree Rai, Abhishek Kumar Gupta*. Molecular Simulations of Structure, Dynamics, and Thermodynamic Analyses of Counterion Specific Collapse of Highly Charged Poly(methacrylic acid) in Methanol-Water Mixtures. Industrial & Engineering Chemistry Research, 2025, 64 (17), 8565-8577
Abhishek Kumar Gupta*. Sr2+ and Ba2+ salts induced conformational structure of sodium polyacrylate PAA investigated by molecular dynamics simulations. Computational Materials Science, 2022, 211, 111541
Abhishek Kumar Gupta*, Siddhant Gohil, Insights into Structural difference between Sodium-Polyacrylate PAA and Sodium-Polymethacrylate PMA in salt solutions, Journal of Materials Science, 2022, 57, 10569–10584.
Abhishek Kumar Gupta*. Combined Salt Concentration and Degree-of-Ionization Effect on the Structure of Poly(methacrylic acid) in Aqueous Solutions as Revealed by Molecular Dynamics Simulations, Industrial & Engineering Chemistry Research, 2021, 60, 13, 4806–4819.
Yogendra Kumar, Abhishek Kumar Gupta, U. Natarajan. Conformational studies of stereoregular isomers of poly(acrylic acid) in dilute aqueous solutions using molecular dynamics simulation study. Molecular Simulation, 2020, 46(18), 1483-1499.
Abhishek Kumar Gupta, U. Natarajan. Structure and dynamics of atactic Na+ -poly(acrylic acid) PAA polyelectrolyte in aqueous solution in dilute, semi-dilute and concentrated regimes. Molecular Simulation, 2019, 45(11), 876-895.
Abhishek Kumar Gupta, U. Natarajan. Anionic polyelectrolyte poly (acrylic acid)(PAA) chain shrinkage in water-ethanol solution in the presence of Li+ and Cs+ metal ions studied by molecular dynamics simulations. Molecular Simulation, 2017, 43(8), 625-637.
Abhishek Kumar Gupta, U. Natarajan. Tacticity effect on conformational structure and hydration of poly(methacrylic acid) in aqueous solution. Molecular Simulation, 2016, 42(9), 725-736.
Rajat Chakraborty, Abhishek Kumar Gupta, R. Chowdhury. Conversion of slaughterhouse and poultry farm animal fats and wastes to biodiesel: Parametric sensitivity and fuel quality assessment. Renewable and Sustainable Energy Reviews. 2014, 29, 120- 134.
Nitin Sonkar, Abhishek Kumar Gupta*, Ashok Prabhakar, Jagadeeshwar Kodavaty. Modeling and Simulation Studies in Electrochemical Wastewater Treatment Processes. In Electrochemical Perspective Towards Wastewater Treatment 2025 Feb 8 (pp. 27-53). Singapore: Springer Nature Singapore.
Jagadeeshwar Kodavaty, Suresh Kumar Yatirajula, Abhishek Kumar Gupta, and Rajeswara Reddy Erva. Characteristics of Hydrogels. Hydrogels Fundamentals to Advance Energy Applications. 2023 CRC Press. pp: 83-102.
Abhishek Kumar Gupta*. Modeling and molecular simulation methods for CO2 capture. In Emerging Carbon Capture Technologies 2022 Jan 1 (pp. 347-369). Elsevier.