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Yan L, Liu J, Shao J, Luo Y, Shi W. Theoretical prediction of superatomic orbitals in spherical trihedral metallo-borospherenes Be3B12+1/+2. Results in Physics 2023;44:106162. [DOI: 10.1016/j.rinp.2022.106162] [Reference Citation Analysis]
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Kumar A, Ahmad Sofi S, Chandel T, Thakur N. First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y= Mo, Tc) Full Heusler compounds. Computational and Theoretical Chemistry 2022. [DOI: 10.1016/j.comptc.2022.113943] [Reference Citation Analysis]
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Vennila M, Rathikha R, Muthu S, Jeelani A, Irfan A. Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate. Computational and Theoretical Chemistry 2022;1217:113890. [DOI: 10.1016/j.comptc.2022.113890] [Reference Citation Analysis]
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Afsar N, Jonathan DR, Satheesh D, Manivannan S. Computational description of quantum chemical calculations and pharmacological studies of the synthesized chalcone derivative: A promising NLO material. Journal of the Indian Chemical Society 2022;99:100655. [DOI: 10.1016/j.jics.2022.100655] [Reference Citation Analysis]
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Kadhim MM, Taban TZ, Abdullaha SA, Abbas ZS, Hachim SK, Rheima AM, Almashhadani HA, Ebadi AG. Design new D-π-A materials for sensitizers for dye-sensitized solar cells: quantum chemical study. Optik 2022. [DOI: 10.1016/j.ijleo.2022.169863] [Reference Citation Analysis]
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Sangeetha P, Sangeetha R, Mullainathan S, Irfan A, Sevvanthi S, Muthu S. Molecular docking evaluation and spectroscopic study of 2-amino-1,4-benzenedisulfonic acid using the IEFPCM model, electronic properties of different solvents. Journal of the Indian Chemical Society 2022. [DOI: 10.1016/j.jics.2022.100543] [Reference Citation Analysis]
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