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A novel carbon/germanium conic structure: theoretical study using density functional theory
Bulletin of materials science, 2020-12, Vol.43 (1), p.160, Article 160
2020
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Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives
Inorganica Chimica Acta, 2020-05, Vol.504, p.119436, Article 119436
2020
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Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis
Progress in reaction kinetics and mechanism, 2020-05, Vol.45, p.146867831986447
2020
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Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes
Indian journal of chemistry. Section A, Inorganic, physical, theoretical & analytical, 2021-09, Vol.60 (9)
2021
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In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors
Bulletin of materials science, 2021-09, Vol.44 (3), p.220, Article 220
2021
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Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities
Journal of coordination chemistry, 2023-03, Vol.76 (5-6), p.798-829
2023
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Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates
Journal of molecular modeling, 2014-06, Vol.20 (6), p.2302-2302, Article 2302
2014
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Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents
Progress in reaction kinetics and mechanism, 2019-05, Vol.44 (2), p.143-156
2019
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Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivativesElectronic supplementary information (ESI) available: NMR spectroscopic data for all the reported compounds 4a-f; chiral-HPLC analysis of compounds 4c and 4e; single-crystal X-ray diffraction data (CIF files and checkCIF reports) and additional crystallographic details for compounds 4b, 4e and 4f. CCDC 1527913-1527915. For ESI and crystallographic data in CIF or other electronic format see DOI
2017-09
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Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivatives
New journal of chemistry, 2017, Vol.41 (19), p.10790-10798
2017
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A theoretical study on proton transfer in the mutarotation of sugars
Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (12), p.2707-2713
2000
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