The physio-chemical properties and applications of 2D nanomaterials in agricultural and environmental sustainability
Global hunger and nutritional deficiency demand the advancement of existing and
conventional approaches to food production. The application of nanoenabled strategies in …
conventional approaches to food production. The application of nanoenabled strategies in …
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon
Hydrogen cyanide (HCN) is one of the hazardous gas and requires sensitive detection
material. In the present work stable structures, adsorption analysis, charge transfer and …
material. In the present work stable structures, adsorption analysis, charge transfer and …
Homoatomic flatlands beyond graphene: A new avenue for gas sensors
JT Mazumder, S Pandey, RK Jha - Coordination Chemistry Reviews, 2024 - Elsevier
Since the discovery of graphene, research on finding such materials has extended quite fast
in the last two decades. The layered architecture and very thin vertical height make it a two …
in the last two decades. The layered architecture and very thin vertical height make it a two …
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 …
Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings
Cyclic oligofurans containing five and six furan rings (5CF & 6CF) doped with superalkalis
are presented here as a new type of NLO material. The OLi3@ nCF, ONa3@ nCF and …
are presented here as a new type of NLO material. The OLi3@ nCF, ONa3@ nCF and …
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
Easy and effective detection of health hazards chemical warfare agents (CWA) is vital for the
good human health and safe environment. Here, we report the sensing of G type nerve …
good human health and safe environment. Here, we report the sensing of G type nerve …
Germanane nanosheet as a novel biosensor for liver cirrhosis based on adsorption of biomarker volatiles–a DFT study
The present report investigates the geometric stability and electronic properties of
germanane nanosheet, which shows a semiconductor nature. The germanane nanosheet is …
germanane nanosheet, which shows a semiconductor nature. The germanane nanosheet is …
A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (n CTs)
Linear conducting polymers are extensively studied as sensors for various analytes,
whereas studies on cyclic analogues are limited. In this study, sensor applications of cyclic …
whereas studies on cyclic analogues are limited. In this study, sensor applications of cyclic …
First-principles investigation on detection of phosgene gas molecules using phosphorene nanosheet device
R Bhuvaneswari, R Chandiramouli - Chemical Physics Letters, 2019 - Elsevier
Abstract Non-Equilibrium Green's function (NEGF) and density functional theory (DFT)
method is employed in exploring the geometric, electronic and adsorption aspects of …
method is employed in exploring the geometric, electronic and adsorption aspects of …
Novel bismuthene nanotubes to detect NH3, NO2 and PH3 gas molecules–A first-principles insight
P Snehha, V Nagarajan, R Chandiramouli - Chemical Physics Letters, 2018 - Elsevier
In the present work, using generalized gradient approximation (GGA) in accordance with the
Perdew-Burke-Ernzerhof (PBE) functional we studied the adsorption of three harmful gas …
Perdew-Burke-Ernzerhof (PBE) functional we studied the adsorption of three harmful gas …