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Page 1
DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties.
J Biomol Struct Dyn. 2023 Oct-Nov;41(18):8844-8855. doi: 10.1080/07391102.2022.2137700. Epub 2022 Oct 27.
J Biomol Struct Dyn. 2023.
PMID: 36300533
Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study.
Al-Otaibi JS, Mary YS, Mary YS, Mondal A, Acharjee N, Rajendran Nair DS.
Al-Otaibi JS, et al. Among authors: acharjee n.
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Mar 5;308:123728. doi: 10.1016/j.saa.2023.123728. Epub 2023 Dec 2.
Spectrochim Acta A Mol Biomol Spectrosc. 2024.
PMID: 38056182
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Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.
Al-Otaibi JS, Mary YS, Mary YS, Acharjee N, Churchill DG.
Al-Otaibi JS, et al. Among authors: acharjee n.
J Mol Model. 2022 Sep 27;28(10):332. doi: 10.1007/s00894-022-05332-3.
J Mol Model. 2022.
PMID: 36163521
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Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective.
Acharjee N.
Acharjee N.
Struct Chem. 2020;31(6):2147-2160. doi: 10.1007/s11224-020-01569-x. Epub 2020 Jun 25.
Struct Chem. 2020.
PMID: 32837116
Free PMC article.
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A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin.
Domingo LR, Ríos-Gutiérrez M, Acharjee N.
Domingo LR, et al. Among authors: acharjee n.
Molecules. 2019 Feb 26;24(5):832. doi: 10.3390/molecules24050832.
Molecules. 2019.
PMID: 30813573
Free PMC article.
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Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines.
Acharjee N.
Acharjee N.
J Mol Model. 2020 May 7;26(6):117. doi: 10.1007/s00894-020-04372-x.
J Mol Model. 2020.
PMID: 32382954
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Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis.
Abbiche K, Acharjee N, Salah M, Hilali M, Laknifli A, Komiha N, Marakchi K.
Abbiche K, et al. Among authors: acharjee n.
J Mol Model. 2020 Sep 22;26(10):279. doi: 10.1007/s00894-020-04547-6.
J Mol Model. 2020.
PMID: 32964360
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