[HTML][HTML] Imidazole as a parent π-conjugated backbone in charge-transfer chromophores
J Kulhánek, F Bureš - Beilstein journal of organic chemistry, 2012 - beilstein-journals.org
Research activities in the field of imidazole-derived push–pull systems featuring
intramolecular charge transfer (ICT) are reviewed. Design, synthetic pathways, linear and …
intramolecular charge transfer (ICT) are reviewed. Design, synthetic pathways, linear and …
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 …
DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer
M Shamim, M Perveen, S Nazir, M Hussnain… - Journal of Molecular …, 2021 - Elsevier
DFT studies were performed to evaluate the chemotherapeutic potential of gC 3 N 4 as a
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …
Quantum chemical designing of indolo [3, 2, 1-jk] carbazole-based dyes for highly efficient nonlinear optical properties
In this work, we designed series of indolo [3, 2, 1-jk] carbazole based donor-π-acceptor
organic dyes S1-S8 by modifying the π-bridge of experimentally synthesized dye IC-2 in …
organic dyes S1-S8 by modifying the π-bridge of experimentally synthesized dye IC-2 in …
Quantum chemical design of nonlinear optical materials by sp 2-hybridized carbon nanomaterials: issues and opportunities
Nonlinear optical (NLO) materials are the smartest materials of the era, and have the ability
to generate new electromagnetic fields with changed frequencies, phases, and other …
to generate new electromagnetic fields with changed frequencies, phases, and other …
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 …
Chemically modified quinoidal oligothiophenes for enhanced linear and third-order nonlinear optical properties
In the present investigation, quantum chemical calculations have been performed in a
systematic way to explore the optoelectronic, charge transfer, and nonlinear optical (NLO) …
systematic way to explore the optoelectronic, charge transfer, and nonlinear optical (NLO) …
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) …
A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach
We report a novel type of organic–inorganic hybrid material with rare two-dimensional
nonlinear optical (NLO) properties. The density functional theory (DFT) calculations …
nonlinear optical (NLO) properties. The density functional theory (DFT) calculations …