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Mechanism of humidity sensing of Ti-doped MgCr2O4 ceramics

Abstract The mechanism of humidity sensing of Ti-doped MgCr 2 O 4 ceramics has been investigated using a combination of various techniques,such as cyclic voltammetry, electron spin resonance…
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An electrostatic investigation: how polar are ionic surfactant hydrocarbon tails?

It is shown that a negative molecular electrostatic potential (MESP) surface completely surrounds all the atoms in any surfactant anion; further, negative MESP at the hydrocarbon ends of…
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Dye sensitized solar cell with lawsone dye using a ZnO photoanode: experimental and TD-DFT study

The spectral features of lawsone (2-hydroxy-1,4-naphthoquinone), an active component of the natural dye henna, are analyzed in ethanol using experimental and computational methods. The calculated…
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Unveiling electrostatic portraits of quinones in reduction and protonation states

Quinones are known to perform diverse functions in a variety of biological and chemical processes as well as molecular electronics owing to their redox and protonation properties. Electrostatics…
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Rationally Designed Tröger’s base Decorated Bis-carbazoles as Twisted Solid-State Emitting Materials and Dead Bacterial Cell Imaging

This work describes the design and synthesis of three new Tröger’s base appended bis-carbazole units via the oxidative coupling method aiming to achieve solid-state luminescent materials. We…
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Tuning optoelectronic properties of carbazole through substituent effect: TD-DFT investigation

π-conjugated organic materials such as carbazoles have attracted much attention because of their applications in electronic devices such as OLED’s, solar cells and sensors. Due to their…
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Effect of Topology, Ring Position and Conjugation on Ring Aromaticity of π-Conjugated Compounds: A Density Functional Theory Investigation

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A fragment-based approach towards ab-initio treatment of polymeric materials

The broad range of applications of $$\pi $$π-conjugated polymeric materials in industries such as automobiles, textiles, packaging, medical etc. have led to their extensive studies in both academic…
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Naphthoquinone based chemosensor 2-(2′-aminomethylpyridine)-3-chloro-1,4-naphthoquinone for metal ions: Single crystal X-ray structure, experimental and TD-DFT study

Abstract Naphthoquinone based redox active chemosensor 1; 2-(2′-aminomethylpyridine)-3-chloro-1,4-naphthoquinone ligand has been synthesized and characterized. Chemosensor 1 crystallizes in…
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QSPR Study of 2-Hydroxy-1, 4-Napthoquinone Derivatives for the Dye Sensitized Solar Cell Applications: A Density Functional Theory Approach

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