Polypyrrole-based sensors for volatile organic compounds (VOCs) sensing and capturing: A comprehensive review
MR Miah, M Yang, S Khandaker, MM Bashar… - Sensors and Actuators A …, 2022 - Elsevier
Smart and precise sensing is very important for the protection of both environment and
personal security in modern civilized society. There are numerous sensing devices for …
personal security in modern civilized society. There are numerous sensing devices for …
The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review
In this review article, we have presented a detailed analysis of the recent advancement of
quantum mechanical calculations in the applications of the low-dimensional nanomaterials …
quantum mechanical calculations in the applications of the low-dimensional nanomaterials …
A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
AS Rad, K Ayub - Journal of Alloys and Compounds, 2016 - Elsevier
Density functional theory (DFT) calculations have been performed for adsorption of guanine
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
Adsorption mechanism of p-aminophenol over silver-graphene composite: A first principles study
Herein, we report the theoretical insight into the adsorption mechanism of p-Aminophenol on
graphene, silver cluster and silver graphene composites. DFT calculations are performed at …
graphene, silver cluster and silver graphene composites. DFT calculations are performed at …
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study
This study presents a novel approach for exploring the sensitivity and selectivity of cyclic
oligofuran (5/6/7CF) toward gaseous analytes and their comparison with straight chain …
oligofuran (5/6/7CF) toward gaseous analytes and their comparison with straight chain …
Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia
Electron rich nitrogenated holey graphene C 2 Nh 2 D material with controlled pore size is
explored as an efficient sensor and adsorption material for toxic and warfare agents (NH 3 …
explored as an efficient sensor and adsorption material for toxic and warfare agents (NH 3 …
Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)
In the current study, the DFT calculations are performed to investigate the binding properties
of nonsymmetric cyanine dyes (1a, 1b, 1c and 1d) for DNA base pairs. The effect of change …
of nonsymmetric cyanine dyes (1a, 1b, 1c and 1d) for DNA base pairs. The effect of change …
Do** and dedo** processes of polypyrrole: DFT study with hybrid functionals
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, do** …
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, do** …
Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations
AS Rad, N Nasimi, M Jafari, DS Shabestari… - Sensors and Actuators B …, 2015 - Elsevier
We used density functional theory studies (DFT) in terms of energetic and electronic
properties to assess the aptitude of polypyrrole fragment (3PPy) as a gas sensor toward SO …
properties to assess the aptitude of polypyrrole fragment (3PPy) as a gas sensor toward SO …
Arsenene nanoribbons for sensing NH3 and PH3 gas molecules–a first-principles perspective
Using first-principles calculation, the electronic and adsorption characteristics of ammonia
(NH 3) and phosphine (PH 3) gas molecules on hydrogenated armchair arsenene (arm …
(NH 3) and phosphine (PH 3) gas molecules on hydrogenated armchair arsenene (arm …