2 citations · 2 across the 2 of their papers we have counts for
15 papers
Benchmarking the performance of DFT functionals for absorption and fluorescence spectra of EGFR inhibitor AG-1478 using TD-DFT
Sallam Alagawani, Vladislav Vasilyev, Feng Wang
Optical spectra (UV-vis and fluorescence) are sensitive to the chemical environment and conformation of fluorophores and therefore, are ideal probes for their conformation and solv…
Impact of ionization of ferrocene: EOES of alpha- and beta- electrons and the fingerprint orbital of ferrocenium
Feng Wang, Shawkat Islam
Ionization process of ferrocene (Fc) to produce ferrocenium cation (Fc+) has been debated as much as the eclipsed and staggered ferrocene conformers. The present quantum mechanical…
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…
Calculations of gamma-ray spectral profiles of linear alkanes in the positron annihilation process
X. G. Ma, F. Wang
The positron-electron annihilation gamma-ray spectra of linear alkanes CnH2n+2 (n=1-12) have been studied systematically. A profile quality (PQ) parameter, is introduced to assess…
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…