9-Borafluorenes: synthesis, properties, and reactivity

X Su, TA Bartholome, JR Tidwell, A Pujol… - Chemical …, 2021 - ACS Publications
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 …

Role of a singlet diradical character in carbon nanomaterials: a novel hot spot for efficient nonlinear optical materials

S Muhammad, M Nakano, AG Al-Sehemi, Y Kitagawa… - Nanoscale, 2016 - pubs.rsc.org
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 …

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

S Hussain, R Hussain, MY Mehboob, SAS Chatha… - ACS …, 2020 - ACS Publications
Nanostructured gas sensors find diverse applications in environmental and agricultural
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 …

[HTML][HTML] Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

MU Khan, M Khalid, I Shafiq, RA Khera, Z Shafiq… - Journal of Saudi …, 2021 - Elsevier
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 …

Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol

T Jadoon, T Mahmood, K Ayub - Journal of Molecular Liquids, 2020 - Elsevier
Silver cluster decorated graphene quantum dots act as efficient electrochemical sensors for
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

M Irfan, HA Khan, S Bibi, G Wu, A Ali, SG Khan… - Scientific Reports, 2024 - nature.com
Triazoles, nitrogen-containing heterocycles, have gained attention for their applications in
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

S Muhammad, AG Al-Sehemi, Z Su, H Xu, A Irfan… - Journal of Molecular …, 2017 - Elsevier
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) …

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

S Zahid, A Rasool, AR Ayub, K Ayub, J Iqbal… - RSC …, 2022 - pubs.rsc.org
This research study addresses the computational simulations of optical and nonlinear
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 …

M Khalid, S Naseer, MS Tahir, I Shafiq… - Optical and Quantum …, 2023 - Springer
Current research has focused on utilization of non-fullerene based organic materials for the
advancement of nonlinear optical (NLO) based technology. The reference compound …