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9-Borafluorenes: synthesis, properties, and reactivity
This review covers all aspects of 9-borafluorene chemistry, from the first attempted synthesis
in 1960 to the present. This class of molecules consists of a tricyclic system featuring a …
in 1960 to the present. This class of molecules consists of a tricyclic system featuring a …
Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials
Carbon atoms have the potential to produce a variety of fascinating all-carbon structures
with amazing electronic and mechanical properties. Over the last few decades, several …
with amazing electronic and mechanical properties. Over the last few decades, several …
Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study
Nanostructured gas sensors find diverse applications in environmental and agricultural
monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated …
monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated …
How does bridging core modification alter the photovoltaic characteristics of triphenylamine‐based hole transport materials? Theoretical understanding and prediction
MRSA Janjua - Chemistry–A European Journal, 2021 - Wiley Online Library
Perovskite solar cells have gained immense interest from researchers owing to their good
photophysical properties, low‐cost production, and high power conversion efficiencies. Hole …
photophysical properties, low‐cost production, and high power conversion efficiencies. Hole …
[HTML][HTML] Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives
The exploration of novel materials with excellent nonlinear optical (NLO) features is an area
of frontline investigation for scientific community from technological point of view. This study …
of frontline investigation for scientific community from technological point of view. This study …
Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol
Silver cluster decorated graphene quantum dots act as efficient electrochemical sensors for
the detection of nitroaromatic compounds due to their unique electronic properties. Herein …
the detection of nitroaromatic compounds due to their unique electronic properties. Herein …
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
medicinal chemistry, drug discovery, agrochemicals, and material sciences. In the current …
First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones
Using first-principle methods, several key electronic, optical and nonlinear optical properties
are calculated for two recently synthesized chalcone derivatives ie (2E)-3-(4-methylphenyl) …
are calculated for two recently synthesized chalcone derivatives ie (2E)-3-(4-methylphenyl) …
Silver cluster doped graphyne (GY) with outstanding non-linear optical properties
This research study addresses the computational simulations of optical and nonlinear
optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By …
optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By …
A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: Exploration of their NLO response …
Current research has focused on utilization of non-fullerene based organic materials for the
advancement of nonlinear optical (NLO) based technology. The reference compound …
advancement of nonlinear optical (NLO) based technology. The reference compound …