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Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.
J Mol Model. 2021 Nov 23;27(12):357. doi: 10.1007/s00894-021-04962-3.
J Mol Model. 2021.
PMID: 34812947
Free PMC article.
Structural and vibrational investigation of Cis-Trans isomers of potent insecticide allethrin.
Darugar V, Vakili M, Manzur ME, Brandán SA.
Darugar V, et al.
J Mol Model. 2022 Aug 22;28(9):268. doi: 10.1007/s00894-022-05272-y.
J Mol Model. 2022.
PMID: 35995874
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Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration.
Darugar V, Vakili M, Tayyari SF, Kamounah FS.
Darugar V, et al.
J Mol Graph Model. 2021 Sep;107:107976. doi: 10.1016/j.jmgm.2021.107976. Epub 2021 Jun 24.
J Mol Graph Model. 2021.
PMID: 34192656
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Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study.
Afzali R, Vakili M, Boluri E, Tayyari SF, Nekoei AR, Hakimi-Tabar M, Darugar V.
Afzali R, et al. Among authors: darugar v.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Feb 5;190:15-22. doi: 10.1016/j.saa.2017.08.075. Epub 2017 Sep 5.
Spectrochim Acta A Mol Biomol Spectrosc. 2018.
PMID: 28889053
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Tautomerism of pyridinylbutane-1,3-diones: An NMR and DFT study.
Hansen PE, Darugar V, Vakili M, Kamounah FS.
Hansen PE, et al. Among authors: darugar v.
Magn Reson Chem. 2023 Jun;61(6):356-362. doi: 10.1002/mrc.5342. Epub 2023 Mar 22.
Magn Reson Chem. 2023.
PMID: 36882383
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Electronic transport on the two state "ON-OFF" of 1,3,3-trimethylindolino-6'-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study.
Darugar V, Vakili M, Brandán SA, Adli S.
Darugar V, et al.
J Mol Graph Model. 2023 May;120:108420. doi: 10.1016/j.jmgm.2023.108420. Epub 2023 Jan 22.
J Mol Graph Model. 2023.
PMID: 36706573
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