Agrawal, Kushagra, Roldan, Alberto ![]() ![]() ![]() |
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Agrawal, Kushagra, Roldan, Alberto ![]() ![]() ![]() |
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Agrawal, Kushagra and Kishore, Nanda 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 |
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Chakraborty, Pritam, Agrawal, Kushagra and Kishore, Nanda 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 |
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Agrawal, Kushagra, Chakraborty, Pritam and Kishore, Nanda 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 |
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Ahmed, Gaffer, Acharya, Sneha, Agrawal, Kushagra and Kishore, Nanda 2020. Green organic synthesis in supercritical water. Inamuddin, Rajender Boddula and Asiri, Abdulah 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) |
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Agrawal, Kushagra and Kishore, Nanda
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
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Agrawal, Kushagra and Kishore, Nanda 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 |
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Agrawal, Kushagra, Verma, Anand Mohan and Kishore, Nanda 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 |
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Agrawal, Kushagra, Verma, Anand M. and Kishore, Nanda 2019. Thermochemical conversion of guaiacol in aqueous phase by density functional theory. ChemistrySelect 4 (20) , pp. 6013-6025. 10.1002/slct.201900437 |
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Agrawal, Kushagra and Kishore, Nanda
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
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Verma, Anand Mohan, Agrawal, Kushagra and Kishore, Nanda 2018. Computational study on ring saturation of 2-hydroxybenzaldehyde using density functional theory. ACS Omega 3 (8) , 8546–8552. 10.1021/acsomega.8b01003 |
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Verma, Anand Mohan, Agrawal, Kushagra and Kishore, Nanda 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 |
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Verma, Anand Mohan, Agrawal, Kushagra and Kishore, Nanda 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 |
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Mohan Verma, Anand, Kawale, Harshal D., Agrawal, Kushagra and Kishore, Nanda 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 |
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Verma, Anand Mohan, Agrawal, Kushagra, Kawale, Harshal D. and Kishore, Nanda 2018. Quantum chemical study on gas phase decomposition of ferulic acid. Molecular Physics 116 (14) , pp. 1895-1907. 10.1080/00268976.2018.1464223 |
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Verma, Anand Mohan, Agrawal, Kushagra, Kawale, Harshal D. and Kishore, Nanda 2018. Production of toluene by decomposition of 2-hydroxy-6-methylbenzaldehyde: a DFT study. ChemistrySelect 3 (1) , pp. 220-229. 10.1002/slct.201702339 |
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