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Publications

2026

  1. Huang K, Song J, Su K, Xu X, Jetti KD, Xu Y, Zhou X, Kidder MK, Smith JC, Mohan M*. Catalytic Conversion of Cellulose to Renewable Chemicals: A Review of 5-hydroxymethylfurfural, Levulinate Ester, and Sorbitol Production. npj Sustainable materials, (2026), 4, 7. DOI: 10.1038/s44296-025-00091-7
  2. Rukmani SJ, Yu Y, Mohan M, Sethuraman V, Goswami M, Smith JC. Coarse-Grained Molecular Dynamics Simulation of Solvent-Dependent Cellulose Nanofiber Interactions. Biophysical Journal, (2026), 125(2), 3827-3852. DOI: 10.1016/j.bpj.2025.08.021

2025

  1. Mohan M*, Guggilam S, Bhowmik D, Kidder MK, Smith JC. Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation. ACS Sustainable Chem. Eng., (2025), 13, 48, 20737–20753. DOI: 10.1021/acssuschemeng.5c08057

  2. Mohan M*, Kidder MK, Smith JC. Molecular Property Prediction for Very Large Databases with Natural Language Processing: A Case Study in Ionic Liquid Design. Green Chemistry, (2025), 27, 15106-15123. DOI: 10.1039/D5GC02803E

  3. Smith JC§, Smith MD§, Liu K§, Rukmani SJ§, Mohan M§, Yu Y§, Goswamy M§. Molecular simulation and artificial intelligence for the circular economy of bioenergy and bioproducts. Biophysical Journal, (2025), 124(22), 3827-3852. DOI: 10.1016/j.bpj.2025.09.006 § equal authorship

  4. Gugulothu N§, Mohan M*,§, Marland M, Smith JC, Kidder MK. Deep Learning approaches for Predicting Surface Tension of Ionic Liquids. J. Chem. Inf. Model., (2025), 65, 12, 5856–5867. DOI: 10.1021/acs.jcim.5c00158 § equal authorship

  5. Mohan M*, Gugulothu N, Guggilam S, Tatikonda T, Kidder MK, Smith JC. Physics-Informed Machine Learning to Predict Solvatochromic Parameters of Designer Solvents with Case Studies in CO2 and Lignin Dissolution. Green Chemical Engineering, (2025), 6(2), 275-287. DOI: 10.1016/j.cej.2024.156913

  6. Huang K, Su K, Mohan M, Chen J, Xu Y, Zhou X. Research progress on organic acid pretreatment of lignocellulose. International Journal of Biological Macromolecules, (2025). 307, 142325. DOI: 10.1016/j.ijbiomac.2025.142325

2024

  1. Yan Y, Wan Z, Smith MD, Mohan M, Sokhansanj S, Lau A, Smith JC, Orlando JR. Macroscale properties and atomic-scale mechanisms of ash removal in low-temperature hydrothermal carbonization. Chem. Eng. J., (2024), 500, 156913. DOI: 10.1016/j.cej.2024.156913

  2. Liu SH, Rukmani SJ, Mohan M, Yu Y, Vural D, Johnson DA, Copenhaver K, S Bhagia K, Lamm ME, Li K, Chen J, Goswami M, Smith MD, Petridis L, Ozcan S, Smith JC. Molecular-Level Prediction of Alternative Media for Energy-Saving Pilot-Scale Fibrillation of Nanocellulose. PNAS, (2024), 121 (37) e2405107121. DOI: 10.1073/pnas.2405107121
  3. Biswas R, Mohan M, Singh S, Simmons BA. Molecular Dynamics Studies of the Interactions of Hybrid Solvents and Carbon Nanomaterials. Chemistry Africa, (2024), 7, 3247–3261. DOI: 10.1007/s42250-024-00999-y
  4. Mohan M*, Jetti K, Guggilam S, Smith MD, Kidder M, Smith JC*. High-Throughput Screening and Accurate Prediction of Ionic Liquids Viscosity Using the Interpretable Machine Learning. ACS Sustainable Chem. Eng., (2024), 12, 18, 7040–7054. DOI: 10.1021/acssuschemeng.4c00631

  5. Mohan M*, Demerdash O, Simmons BA, Singh S, Kidder MK*, Smith JC*. Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents. ACS Omega, (2024), 9, 17, 19548–19559. DOI: 10.1021/acsomega.4c01175

  6. 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), 20, 9, 3911–3926. DOI: 10.1021/acs.jctc.3c01163

  7. Yang S§, Mohan M§, Gao X, Yang X, Zhu J, Smith JC, Wang L. Multiscale Investigation of the Mechanism of Biomass Deconstruction in the Dimethyl isosorbide/Water Co-Solvent Pretreatment System. Green Chemistry, (2024), 26, 4758-4770. DOI: 10.1039/D4GC00510D § equal authorship

  8. Kumar N§, Mohan M§, Smith, JC, Simmons BA, Singh S, Banerjee T. Inhibition of Asphaltene Aggregation using Deep Eutectic Solvents: COSMO-RS Modeling and Experimental Validation. J. Mol. Liquids, (2024), 400, 124471. DOI: 10.1016/j.molliq.2024.124471 § equal authorship
  9. Achinivu EC, Blankenship, BW, Baral NR, Choudhary H, Kakumanu, R, Mohan M, Baidoo, EEK, Scown C, George, A, Simmons BA, Gladden JM. Biomass pretreatment with distillable ionic liquids for an effective recycling and recovery approach. Chem. Eng. J., (2024); 479, 147824. DOI: 10.1016/j.cej.2023.147824

  10. Schieppati D, Mohan M, Blais B, Fattahi K, Patience GS, Simmons BA, Singh S, Boffito DC. Characterization of the acoustic cavitation in ionic liquids in a horn-type ultrasound reactor. Ultrasonics Sonochemistry, (2024), 102, 106721. DOI: 10.1016/j.ultsonch.2023.106721

2023

  1. Dou C, Choudhary H, Wang Z, Baral NR, Mohan M, Aguilar RA, Holiday A, Banatao DR, Singh S, Scown CD, Keasling JD, Simmons BA, Sun N. A hybrid chemical-biological approach can upcycle mixed plastic waste with reduced cost and carbon footprint. One Earth, (2023), 6 (11), 1576-1590. DOI: 10.1016/j.oneear.2023.10.015

  2. 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. J. Chem. Phys., (2023), 158, 214502. DOI: 10.1063/5.0147052
  3. 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

  4. 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), 25, 3475-3492. DOI: 10.1039/D2GC04425K

  5. Mohan M, Simmons BA*, Sale K, Singh S. Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids. Scientific Reports, (2023), 13, 271. DOI: 10.1038/s41598-022-25372-2

2022

  1. Choudhary H, Pidatala VR, Mohan M, Simmons BA, Gladden JM, Singh S. Renewable Schiff-Base Ionic Liquids for Lignocellulosic Biomass Pretreatment. Molecules, (2022), 27(19), 6278. DOI: 10.3390/molecules27196278
  2. 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

  3. Mohan M*, Kumar N, Goud VV, Simmons BA, Sale KL, Gladden JM, Singh S, Banerjee T. Effect of Cosolvent on the Solubility of Glucose in Ionic Liquids: Experimental and Molecular Dynamic Simulations. Fluid Phase Equilibria, (2022), 562, 113559. DOI: 10.1016/j.fluid.2022.113559
  4. 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

  5. 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

2021

  1. Yao A, Choudhary H, Mohan M, Rodriguez A, Magurudeniya HD, Pelton JG, George A, Simmons BA, Gladden JM. Can Multiple Ions in an Ionic Liquid Improve the Biomass Pretreatment Efficacy? ACS Sustainable Chem. Eng., (2021); 9, 12, 4371–4376. DOI: 10.1021/acssuschemeng.0c09330

  2. Achinivu EC, Frank S, Baral NR, Das L, Mohan M, Otoupal P, Shabir E, Utan S, Scown C, Simmons BA, Gladden JM. Alkanolamines as Dual Functional Solvents for Biomass Deconstruction and Bioenergy Production. Green Chemistry, (2021); 23, 8611-8631. DOI: 10.1039/D1GC02667D

  3. 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

  4. Huang K, Mohan M, George A, Simmons BA, Yong X, Gladden JM. Integration of acetic acid catalysis with one-pot protic ionic liquid configuration to achieve high-efficient biorefinery of poplar biomass. Green Chemistry, (2021), 23, 6036-6049. DOI: 10.1039/D1GC01727F

  5. 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

2019

  1. Mohan M, Banerjee T, Goud VV. Phase Transition Properties, Chemical Purity and Solubility of Coniferyl Alcohol and D-Mannose: Experimental and COSMO-RS Predictions. Can. J. Chem. Eng., (2019), 97, 5, 1100-1106. DOI: 10.1002/cjce.23338

2018

  1. Verma R§, Mohan M§, Banerjee T, Goud VV. Operational Strategies and Comprehensive Evaluation of Menthol Based Deep Eutectic Solvent for the Extraction of Lower Alcohols from Aqueous Media. ACS Sustainable Chem. Eng., (2018), 6, 12, 16920-16932. DOI: 10.1021/acssuschemeng.8b04255 § equal authorship

  2. Mohan M, Deshavath NN, Banerjee T, Goud VV, Dasu VV. Ionic liquid and sulphuric acid based pretreatment of bamboo: biomass delignification and enzymatic hydrolysis for the production of reducing sugars. Ind. Eng. Chem. Res., (2018), 57, 31, 10105-10117. DOI: 10.1021/acs.iecr.8b00914

  3. Mohan M, Banerjee T, Goud VV. COSMO-RS Based Screening of Antisolvents for the Separation of Sugars from Ionic Liquids: Experimental and Molecular Dynamic Simulations. ACS Omega, (2018); 3: 7358−7370. DOI: 10.1021/acsomega.8b00253

  4. Mohan M, Viswanath P, Banerjee T, Goud VV. Multiscale Modeling Strategies and Experimental Insights for the Solvation of Cellulose and Hemicellulose in Ionic Liquids. Mol. Phys., (2018); 116: 2108-2128. DOI: 10.1080/00268976.2018.1447152

  5. Naik PK§, Mohan M§, Banerjee T, Paul S, Goud VV. Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of Low Cost Phosphonium Based Deep Eutectic Solvent. J. Phys. Chem. B, (2018); 122(14): 4006-4015. DOI: 10.1021/acs.jpcb.7b10914 § equal authorship

2017

  1. Mohan M, Naik PK, Banerjee T, Goud VV, Paul S. Solubility of Glucose in Tetrabutylammonium Bromide based Deep Eutectic Solvents: Experimental and Molecular Dynamic Simulations. Fluid Phase Equilib., (2017); 448: 168-177. DOI: 10.1016/j.fluid.2017.05.024
  2. Deshavath NN, Mohan M, Veeranki VD, Goud VV, Pinnamaneni SR, Benarjee T. Dilute acid pretreatment of sorghum biomass to maximize the hemicellulose hydrolysis with minimized levels of fermentative inhibitors for bioethanol production. 3 Biotech, (2017); 7: 139. DOI: 10.1007/s13205-017-0752-3

2016

  1. Mohan M, Banerjee T, Goud VV. Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight. ChemistrySelect, (2016); 1(15): 4823–4832. DOI: 10.1002/slct.201601094

  2. Mohan M, Banerjee T, Goud VV. Solid Liquid Equilibrium of Cellobiose, Sucrose and Maltose Monohydrate in Ionic Liquids: Experimental and Quantum Chemical Insights. J. Chem. Eng. Data, (2016); 61(9): 2923–2932. DOI: 10.1021/acs.jced.5b00914

2015

  1. Mohan M, Timung R, Deshavath NN, Banerjee T, Goud VV, Dasu VV. Optimization and hydrolysis of cellulose under subcritical water treatment for the production of total reducing sugars. RSC Advances, (2015), 5: 103265-103275. DOI: 10.1039/C5RA20319H

  2. Timung R, Mohan M, Chilukoti B, Sasmal S, Banerjee T, Goud VV. Optimization of dilute acid and hot water pretreatment of different lignocellulosic biomass: A comparative study. Biomass Bioenergy, (2015); 81: 9-18. DOI: 10.1016/j.biombioe.2015.05.006
  3. Mohan M, Banerjee T, Goud VV. Hydrolysis of bamboo biomass by subcritical water treatment. Bioresour Technol., (2015), 191: 244-252. DOI: 10.1016/j.biortech.2015.05.010

  4. Mohan M, Goud VV, Banerjee T. Solubility of glucose, xylose, fructose and galactose in ionic liquids: Experimental and theoretical studies using a continuum solvation model. Fluid Phase Equilib., (2015), 395: 33-43. DOI: 10.1016/j.fluid.2015.03.020
  5. Mohan M, Balaji C, Goud VV, Banerjee T. Thermodynamic Insights in the Separation of Cellulose/Hemicellulose Components from Lignocellulosic Biomass Using Ionic Liquids. J. Solution Chem., (2015), 44: 538-57. DOI: 10.1007/s10953-015-0295-3

Patents

  1. Achinivu EC, Mohan M, Choudhary H, Das L, Huang K, Magurudeniya HD, Pidatala VR, Simmons BA, Gladden JM. Use of polyamines in the pretreatment of biomass. US Patent, 2022 (# US20220194877A1).
  2. Choudhary H, Mohan M, Gladden JM, Singh S, Simmons BA. Methods and Compositions useful for Oxidation of Biomass to Carboxylic Acids using Polyoxometalate Ionic Liquids. US Patent, 2024 (2025/10/23, US20250326706A1).
  3. Mohan M, Choudhary H, Pidatala VR, Gladden JM, Singh S, Simmons BA. Fractionation of Lignocellulosic Biomass using Schiff-base Ionic Liquids. US Patent, 2023 (PCT/US2023/033180).
  4. Choudhary H, Mohan M, Gladden JM, Singh S, Simmons BA. Facile one-step oxidation of lignocellulosic biomass using polyoxometalate ionic liquids. US Patent, 2023

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