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First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells
Narges Mohammadi, Feng Wang
Two new carbazole-based organic dye sensitizers are designed and investigated in silico. These dyes are designed through chemical modifications of the conjugated bridge of a refere…
From building blocks of proteins to drugs: A quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa
Aravindhan Ganesan, Narges Mohammadi, Feng Wang
Density functional theory and ab initio methods have been employed to address the impacts of hydroxyl (OH) group substitutions on the physico-chemical properties of levodopa (or L-…
Improving the electronic and optical properties of Carbz-PAHTDDT-based dyes through chemical modifications
Narges Mohammadi, Feng Wang
To investigate geometric and electronic structure, a theoretical study is performed on the Carbz-PAHTDDT (S9) organic dye sensitizer. This dye has a reported promising efficiency w…
Dominance of eclipsed ferrocene conformer in solutions revealed by the IR fingerprint spectral splitting
Narges Mohammadi, Feng Wang, Stephen Best +2
A combined high-resolution Fourier transform infrared (FTIR) spectra of ferrocene (Fc) and density functional theory (DFT) based quantum mechanical calculations confirmed the domin…