RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study

D Olegovich Bokov, AT Jalil, FH Alsultany… - Molecular …, 2022 - Taylor & Francis
We, the Editor and Publisher of the journal Molecular Simulation, have retracted the
following article: Dmitry Olegovich Bokov, Abduladheem Turki Jalil, Forat H. Alsultany …

First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

S Khan, M Yar, N Kosar, K Ayub, M Arshad… - Computational and …, 2020 - Elsevier
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 …

Quantum capacitance engineering in boron and carbon modified monolayer phosphorene electrodes for supercapacitor application: a theoretical approach using ab …

A Tiwari, G Bansal, SJ Mukhopadhyay… - Journal of Energy …, 2023 - Elsevier
In this work, for the first time, the effects of Boron (B) and Carbon (C) substitutional doping/co-
doping on the quantum capacitance of monolayer Phosphorene (Ph) have been extensively …

Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations

M Ghadiri, M Ghashghaee, M Ghambarian - Molecular Simulation, 2020 - Taylor & Francis
This paper deals with the influence of NiO decoration of black phosphorene (BP) monolayer
with respect to nitrogen dioxide (NO2) capture and monitoring. The most stable configuration …

[HTML][HTML] Defective phosphorene for highly efficient formaldehyde detection: Periodic density functional calculations

M Ghadiri, M Ghashghaee, M Ghambarian - Physics Letters A, 2020 - Elsevier
The exfoliation of black phosphorene has spurred a great deal of research interest in
improved sensors and electronic devices in the past few years. This article has dealt with the …

Molecular adsorption of o-ethyltoluene and phenyl propane on square-octagon phosphorene nanosheet–A first-principles calculation

V Nagarajan, R Chandiramouli - Journal of Molecular Liquids, 2021 - Elsevier
We established the geometric firmness of square-octagon phosphorene nanosheet (so-P-
ns) and investigated the interaction behaviour of o-ethyltoluene (OET) and phenyl propane …

Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method

A Aasi, R Javahersaz, S Mehdi Aghaei… - Molecular …, 2022 - Taylor & Francis
Regarding recent attempts for monitoring dissolved gases in oil transformers, in this paper,
novel green phosphorene (GP), a new type of two-dimensional gas sensitive material was …

Characteristics and Performance of Layered Two-Dimensional Materials under Doping Engineering

H Liu, Z Huang, H Qiao, X Qi - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
As an effective means to change the crystal structure, regulate the physical properties and
expand the application potential of layered two-dimensional (2D) materials, doping strategy …

Surface engineered phosphorene using boron and arsenic doping/Co-doping for Co-optimizing the adsorption stability, transduction, and recovery of CO, NO, and SO …

A Tiwari, AA Apte, SK Dyavadi, ESK Balaji… - Materials Today …, 2023 - Elsevier
In this work, for the first time, the effects of non-metallic Boron (B), Arsenic (As) substitutional
doping as well as co-doping at different lattice positions of monolayer Phosphorene (Ph) …

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

M Ghadiri, M Ghashghaee… - Physical Chemistry …, 2020 - pubs.rsc.org
This paper addresses the comparative detection capabilities of pristine (BP) and Mn-doped
(MP1) black phosphorene sensors toward the noxious H2S molecule within a periodic …