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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 ...
Physical and optical properties of DCJTB dye for OLED display applications: Experimental and theoretical investigation
(ELSEVIER, 2017)
In this study, 4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) was achieved using the experimental and theoretical studies. The electronic, optical and spectroscopic properties ...
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 ...
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach
(ELSEVIER SCIENCE SA, 2018)
Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped ...
Photophysical and optical properties of 5-Bromo-2-nitropyridine organic molecule: Experiment and theory
(ELSEVIER SCIENCE BV, 2018)
The changes in the structural, electronic, vibrational and optical properties of 5-Bromo-2-nitropyridine organic molecule have been investigated. The semi-emprical realtions have been proposed for the calculation of the ...
Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH3 (X = Fe, Co) for hydrogen storage
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Metal-hydrogen systems have been continuously investigated due to the ability of metallic atoms to absorb large amounts of hydrogen. According to this viewpoint, the electronic structure, elastic and phonon properties of ...
Structural evolution and electronic properties of CaS: An ab initio study
(ELSEVIER SCIENCE BV, 2019)
CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm (3) over barm. In this work, the structural and electronic properties of CaS were investigated by considering the Density Functional calculations within ...
Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition
(ELSEVIER SCIENCE SA, 2018)
In this study, we studied the structural and electronic properties in the SinC5-nH8 (n = 0-5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8 , SiC4H8 , Si2C3H8 , ...
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. ...
