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Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene-9-Bisphenol: A DFT Approach
(WILEY-V C H VERLAG GMBH, 2018)
Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA-free plastics. Fluorene-9-bisphenol (BPFL), has ...
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
(ELSEVIER SCIENCE SA, 2019)
Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
Electronic structure, optical and structural properties of organic 5,5 '-Dibromo-2,2 '-bithiophene
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)
The changes in the electronic, optical and structural properties of the title compound have been investigated using experimental and theoretical techniques. The semi-emprical relations have been proposed for the calculation ...
Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)
The electronic structure, structural and optical properties of a carbon nanotube (CNT) and silicon (Si), nickel (Ni), boron (B) and nitrogen (N)-doped CNTs have been investigated by density functional theory (DFT) simulations. ...
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
(Elsevier B.V., 2020)
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...
Photophysical, spectroscopic properties and electronic structure of BND: Experiment and theory
(ELSEVIER SCIENCE SA, 2018)
The electronic structure, photophysical and spectroscopic properties of 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) have been researched based on different solvent environments. The refractive index (n) is calculated using ...
The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study
(ELSEVIER SCIENCE BV, 2018)
The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. H-1, C-13 NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets
(Elsevier Ltd, 2020)
We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials
(Elsevier Science Sa, 2020)
We focus on a theoretical investigation using the DFT and LC-SCC-DFTB for investigating the structural, optical and reactivity properties and electronic structure of pristine graphdiyne (GDY) and nitrogen (N)-doped hexagonal ...
Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT
(John Wiley and Sons Inc, 2022)
We have investigated the adsorption of CH4 and CO2 gases on zinc oxide nanoclusters (ZnO NCs) using density functional theory (DFT). It was found that the CH4 tends to be physically adsorbed on the surface of all the ZnO ...
