Dr Kushagra Agrawal

(he/him)

2025

• Chaudhari, A. , Agrawal, K. and Logsdail, A. J. 2025. Machine learning generalised DFT+ U projectors in a numerical atom-centred orbital framework. Digital Discovery 4 (12), pp.3701-3727. (10.1039/d5dd00292c)

2022

• Agrawal, K. et al. 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp.197-208. (10.1016/j.cattod.2021.04.011)
• Agrawal, K. et al. 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12 (3), pp.843-854. (10.1039/D1CY01273H)

2021

• Agrawal, K. and Kishore, N. 2021. Computational study on adsorption characteristics of phenol and guaiacol over single and multiple nitrogen-doped graphene. ChemistrySelect 6 (30), pp.7682-7690. (10.1002/slct.202102060)

2020

• Chakraborty, P. , Agrawal, K. and Kishore, N. 2020. Kinetic modeling of conversion of levulinic Acid to valeric acid in supercritical water using the density functional theory framework. Industrial & Engineering Chemistry Research 59 (41)(10.1021/acs.iecr.0c02807)
• Agrawal, K. , Chakraborty, P. and Kishore, N. 2020. Thermochemical mapping of levulinic acid conversion to pentane in supercritical water within the framework of density functional theory. Energy and Fuels 34 (9), pp.11061-11072. (10.1021/acs.energyfuels.0c01906)
• Ahmed, G. et al., 2020. Green organic synthesis in supercritical water. In: Inamuddin, R. B. and Asiri, A. M. eds. Green Sustainable Process for Chemical and Environmental Engineering and Science: Sustainable Organic Synthesis. Elsevier. , pp.263-285. (10.1016/B978-0-12-819539-0.00011-7)
• Agrawal, K. and Kishore, N. 2020. Study of conversion of bio-oil model compounds in supercritical water using density functional theory. Scientific Reports 10 (1) 9247. (10.1038/s41598-020-66237-w)
• Agrawal, K. and Kishore, N. 2020. DFT study on dibenzofuran conversion to cyclohexane and benzene in gas, water and methanol solvents. Journal of Molecular Graphics and Modelling 99 107629. (10.1016/j.jmgm.2020.107629)

2019

• Agrawal, K. , Verma, A. M. and Kishore, N. 2019. DFT investigation on thermochemical analyses of conversion of xylose to linear alkanes in aqueous phase. Journal of Molecular Graphics and Modelling 90 , pp.199-209. (10.1016/j.jmgm.2019.05.005)
• Agrawal, K. , Verma, A. M. and Kishore, N. 2019. Thermochemical conversion of guaiacol in aqueous phase by density functional theory. ChemistrySelect 4 (20), pp.6013-6025. (10.1002/slct.201900437)
• Agrawal, K. and Kishore, N. 2019. Computational study on kinetics of conversion of bio-oil model compound - Anisole, to platform chemicals. Journal of Physics: Conference Series 1276 (1) 012071. (10.1088/1742-6596/1276/1/012071)

2018

• Verma, A. M. , Agrawal, K. and Kishore, N. 2018. Computational study on ring saturation of 2-hydroxybenzaldehyde using density functional theory. ACS Omega 3 (8), pp.8546–8552. (10.1021/acsomega.8b01003)
• Verma, A. M. , Agrawal, K. and Kishore, N. 2018. Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid. Theoretical Chemistry Accounts: Theory, Computation, and Modeling 137 (9) 122. (10.1007/s00214-018-2311-3)
• Verma, A. M. , Agrawal, K. and Kishore, N. 2018. Binding of phenolic model compounds with noble metal doped graphene sheets. Computational and Theoretical Chemistry 1134 , pp.37-46. (10.1016/j.comptc.2018.05.001)
• Mohan Verma, A. et al., 2018. Quantum chemical study on gas phase pyrolysis of p-isopropenylphenol. Journal of Molecular Graphics and Modelling 81 , pp.134-145. (10.1016/j.jmgm.2018.02.018)
• Verma, A. M. et al., 2018. Quantum chemical study on gas phase decomposition of ferulic acid. Molecular Physics 116 (14), pp.1895-1907. (10.1080/00268976.2018.1464223)
• Verma, A. M. et al., 2018. Production of toluene by decomposition of 2-hydroxy-6-methylbenzaldehyde: a DFT study. ChemistrySelect 3 (1), pp.220-229. (10.1002/slct.201702339)