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Article
DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid
Experimental studies on the Kolbe–Schmitt reaction and its side reactions have made great progresses; however, the relative theoretical studies fall behind. In order to study the mechanism of the Kolbe–Schmitt...
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Article
Open AccessFirst-principles calculations of high-pressure physical properties anisotropy for magnesite
The first-principles calculations based on density functional theory with projector-augmented wave are used to study the anisotropy of elastic modulus, mechanical hardness, minimum thermal conductivity, acoust...
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Article
Two self-assemblies of Schiff base porphyrins to modify titanium dioxide electrodes for supramolecular solar cells
In this work, two Schiff base porphyrins have been successfully synthesized. The metal–ligand axial coordination assembling strategy has been used to organize two assemblies based on the two porphyrins appende...
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Article
Whole-brain 320-detector row dynamic volume CT perfusion detected crossed cerebellar diaschisis after spontaneous intracerebral hemorrhage
The purpose of this study was to evaluate the value of 320-detector row CT used to detect crossed cerebellar diaschisis (CCD) in patients with unilateral supratentorial spontaneous intracerebral hemorrhage (SI...
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Article
Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells
The computations of the geometries, electronic structures, dipole moments and polarizabilities for indoline and triphenylamine (TPA) based dye sensitizers, including D102, D131, D149, D205, TPAR1, TPAR2, TPAR4...
