An ab-initio investigation of transition metal-doped graphene quantum dots for the adsorption of hazardous CO2, H2S, HCN, and CNCl molecules
The quantum confinement and size effects make graphene quantum dots (GQDs)
remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on …
remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on …
RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from …
I Benjamin, H Louis, FO Ogungbemiro… - Scientific Reports, 2023 - nature.com
This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@
GP_PEDOT@ H2S through the strategic functionalization with nitrogen, phosphorus, and …
GP_PEDOT@ H2S through the strategic functionalization with nitrogen, phosphorus, and …
Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@ g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from …
As global agriculture seeks to reduce the reliance on conventional insecticides with
potentially harmful effects for modern agriculture and insect-pest control practices, we …
potentially harmful effects for modern agriculture and insect-pest control practices, we …
Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and …
CB Ubah, N Mujafarkani, A Sundaravadivelu… - Journal of Molecular …, 2024 - Elsevier
This work undertakes a comprehensive study encompassing the synthesis, spectral
characterization (FT-IR, UV, 1H NMR, 13Csingle bondNMR), exploration of polar solvation …
characterization (FT-IR, UV, 1H NMR, 13Csingle bondNMR), exploration of polar solvation …
Online and desktop graphical user interfaces for xtb programme from atomistica. online platform
S Armaković, SJ Armaković - Molecular Simulation, 2024 - Taylor & Francis
In this paper, we introduce our development of both online and desktop graphical user
interfaces (GUIs) for the xtb programme to enhance accessibility and user-friendliness. The …
interfaces (GUIs) for the xtb programme to enhance accessibility and user-friendliness. The …
Toxic gas removal using transition metal-decorated Cyclo [18] carbon: A first principles prevision
Carbon monoxide (CO), nitric oxide (NO), and ammonia (NH 3) are highly toxic gases that
are hazardous to human health and the environment. This study dives into the examination …
are hazardous to human health and the environment. This study dives into the examination …
Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@ CQDs) nanostructure as nonenzymatic sensors for …
I Benjamin, BO Ekpong, HY Abdullah… - Materials Science in …, 2024 - Elsevier
To develop a method for the detection of nitrotyrosine (NTS), transition metals: cobalt (Co),
Iron (Fe), and Manganese (Mn) decorated Platinum-doped carbon quantum dot (Pt@ CQDs) …
Iron (Fe), and Manganese (Mn) decorated Platinum-doped carbon quantum dot (Pt@ CQDs) …
Investigating interactions between derivatives of graphene nanosheets and articaine for prolonged dental anesthetic effects: A multiscale modeling study
The controlled release of anesthetic molecules for extended local anesthesia has emerged
as a promising strategy in pain management. In this context, we focus on the interactions …
as a promising strategy in pain management. In this context, we focus on the interactions …
Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
Cyanogen gas has been reported to be poisonous and poses a great threat to human life
when been exposed to its high concentration. Hence, the need to develop sensor materials …
when been exposed to its high concentration. Hence, the need to develop sensor materials …
Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen
Emerging environmental contaminants have become a crucial environmental issue because
of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti …
of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti …