Publications

• Mohan M, Jetti K, Smith MD, Demerdash O, Kidder MK, Smith JC^*. Accurate Machine Learning for the Prediction of the Viscosities of Deep Eutectic Solvents. Journal of Chemical Theory and Computation (2024), DOI: 10.1021/acs.jctc.3c01163
• Mohan M, Demerdash O, Simmons BA, Smith JC, Kidder M, Singh S. Accurate Prediction of Carbon Dioxide Capture by Deep Eutectic Solvents using Quantum Chemistry and a Neural Network. Green Chemistry (2023), (DOI: 10.1039/D2GC04425K).
• Mohan M, Smith MD, Demerdash O, Simmons BA, Singh S, Kidder MK, Smith JC^*. Quantum Chemistry-Driven Machine Learning Approach for the Prediction of the Surface Tension and Speed of Sound of Ionic Liquids. ACS Sustainable Chem. Eng. 2023, 11, 20, 7809–7821 (DOI: 10.1021/acssuschemeng.3c00624).
• Mohan M, Smith MD, Demerdash O, Kidder MK, Smith JC^*. Predictive Understanding of the Surface Tension and Velocity of Sound of Ionic Liquids using Machine Learning. Chem. Phys. (2023), 158, 214502 (DOI: 10.1063/5.0147052). 
• Mohan M, Simmons BA, Sale K, Singh S. Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids. Scientific Reports 13, 271 (2023)  (DOI: 10.1038/s41598-022-25372-2).
• Mohan M, Huang K, Pidatala VR, Simmons BA, Singh S, Sale K, Gladden JM. Prediction of Solubility Parameters of Lignin and Ionic Liquids Using Multi-resolution Simulation Approaches. Green Chemistry (2022), 24, 1165-1176 (DOI: 10.1039/D1GC03798F).
• Mohan M, Keasling J, Simmons BA, Singh S. In-silico COSMO-RS Predictive Screening of Ionic Liquids for the Dissolution of Plastic. Green Chemistry (2022), 24, 4140-4152 (DOI: 10.1039/D1GC03464B
• Mohan M^*, Sale K, Kalb R, Simmons BA, Gladden JM, Singh S. Multiscale Molecular Simulations Strategies for Understanding the Delignification Mechanism of Biomass in Cyrene. ACS Sustainable Chem. Eng. (2022), 10, 33, 11016–11029 (DOI: 10.1021/acssuschemeng.2c03373). (^*corresponding author)
• Mohan M, Choudhary H, George A, Simmons BA, Sale K, Gladden JM. Towards Understanding of Delignification of Grassy and Woody Biomass in Cholinium-based Ionic Liquids. Green Chemistry (2021), 23, 6020-6035 (DOI: 10.1039/D1GC01622A).
• Achinivu EC^*, Mohan M^*, Choudhary H, Das L, Huang K, Magurudeniya HD, Pidatala VR, George A, Simmons BA, Gladden JM. A predictive tool-set for the identification of effective lignocellulosic pretreatment solvents: A case study of solvents tailored for lignin extraction. Green Chemistry (2021), 23, 7269-7289 (DOI: 10.1039/D1GC01186C). ^* equal authorship
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