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[1]
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Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S
Chemical Physics Impact,
2024
DOI:10.1016/j.chphi.2023.100436
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[2]
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Computational Study on the Inhibition Mechanisms of the Ziegler-Natta Catalyst in the Propylene Polymerization Process: Part 1 Effects of Acetylene and Methylacetylene
International Journal of Molecular Sciences,
2024
DOI:10.3390/ijms251910585
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[3]
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Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications
Journal of Chemistry,
2022
DOI:10.1155/2022/3528170
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[4]
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Photocatalytic application of graphene oxide–ZnO nanocomposite for the reduction of methylene blue dye
Functional Composites and Structures,
2021
DOI:10.1088/2631-6331/ac376f
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[5]
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A density functional theory perspective on 2,2,9,9‐tetrahalostannacyclonona‐3,5,7‐trienylidenes
Journal of Physical Organic Chemistry,
2020
DOI:10.1002/poc.4031
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[6]
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A density functional theory perspective on 2,2,9,9‐tetrahalostannacyclonona‐3,5,7‐trienylidenes
Journal of Physical Organic Chemistry,
2020
DOI:10.1002/poc.4031
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[7]
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Substituent effects on stability, MEP, NBO analysis, and reactivity of 2,2,9,9-tetrahalosilacyclonona-3,5,7-trienylidenes, at density functional theory
Monatshefte für Chemie - Chemical Monthly,
2020
DOI:10.1007/s00706-019-02537-w
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[8]
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Efficient synthesis, characterization, and in vitro bactericidal studies of unsymmetrically substituted triazole-derived Schiff base ligand and its transition metal complexes
Monatshefte für Chemie - Chemical Monthly,
2020
DOI:10.1007/s00706-020-02571-z
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[9]
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Structure, stability, MEP, NICS, reactivity, and NBO of Si–Ge nanocages evolved from C20 fullerene at DFT
Monatshefte für Chemie - Chemical Monthly,
2020
DOI:10.1007/s00706-020-02596-4
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[10]
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Theoretical studies on photocatalytic application of GO-ZnO nanocomposite for the reduction of methylene blue dye
Materials Today: Proceedings,
2020
DOI:10.1016/j.matpr.2020.10.714
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[11]
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A quest for stable 2,2,9,9-tetrahaloplumbacyclonona-3,5,7-trienylidenes at density functional theory
Structural Chemistry,
2019
DOI:10.1007/s11224-019-01457-z
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[12]
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A DFT study on functionalization of acrolein on Ni-doped (ZnO)6 nanocluster in dye-sensitized solar cells
Heliyon,
2019
DOI:10.1016/j.heliyon.2019.e02903
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[13]
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Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach
Chemical Data Collections,
2019
DOI:10.1016/j.cdc.2019.100287
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[14]
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Characterization of nonsegregated C17Si3 heterofullerenic isomers using density functional theory method
Journal of the Chinese Chemical Society,
2018
DOI:10.1002/jccs.201800163
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[15]
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Novel X- and Y-substituted heterofullerenes X4Y4C12 developed from the nanocage C20, where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT
Structural Chemistry,
2018
DOI:10.1007/s11224-017-1071-3
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[16]
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Structure, stability, and electronic properties of AlP nanocages evolved from the world's smallest caged fullerene C 20 : A computational study at DFT
Journal of Molecular Structure,
2018
DOI:10.1016/j.molstruc.2018.01.022
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[17]
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Characterization of nonsegregated C17
Si3
heterofullerenic isomers using density functional theory method
Journal of the Chinese Chemical Society,
2018
DOI:10.1002/jccs.201800163
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[18]
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Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study
Oriental Journal of Chemistry,
2018
DOI:10.13005/ojc/340509
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