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Synthesis of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer molecule and its characterization by experimental and theoretical methods
(ELSEVIER SCIENCE BV, 2018)
In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer has been synthesized as newly, characterized both experimentally and theoretically. Experimentally, it has been characterized by FT-IR, FT-Raman, H-1 ...
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. ...
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 ...
A multi-spectroscopic, computational and molecular modeling studies on anti-apoptotic proteins with Boc-D-Lys-OH
(ELSEVIER, 2020)
Synthesized molecules have attracted much interest due their biological activity. Anti-apoptotic proteins such as BCL-2, BCL-w, MCL-1, AKT1 and BRAE have potential roles in apoptosis mechanism. Suppression of these ...
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
(Springer, 2022)
Due to growing interest to predict and design new potential Heusler alloys by using theoretical calculations and highly functional software, research on Heusler alloys has taken great attention. From this point of view, ...