The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@ gC 3 N 4) nanostructures for the smart therapeutic delivery of zidovudine …
This study employed density functional theory (DFT) computational techniques at the
ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe …
ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe …
Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
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 …
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 …
Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing
EC Agwamba, MBA Eba, IF Alshdoukhi… - Materials Science and …, 2024 - Elsevier
Abstract CO 2, NO 2 and SO 2 are by-products from the petrochemical industries that have
been associated with both global warming and several respiratory dysfunctions. Hence …
been associated with both global warming and several respiratory dysfunctions. Hence …
Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@ GP/COF) as sensors for oil-dissolved gases in transformer: A computational …
IO Amodu, M Raimi, MN Ogbogu, I Benjamin… - Materials Today …, 2024 - Elsevier
All things being equal! As gas pollutants continue to pose threat to life so is the emergence
of sensor devices that detect and capture these gases. Herein, two of the oil-decomposed …
of sensor devices that detect and capture these gases. Herein, two of the oil-decomposed …
[HTML][HTML] Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as …
AE Eyo, GA Obadiah, I Benjamin, UO Edet… - Chemical Physics …, 2023 - Elsevier
The unrelenting menace of the Lassa virus, characterized by its high mortality rate and the
potential for global dissemination, underscores an urgent call for its comprehensive …
potential for global dissemination, underscores an urgent call for its comprehensive …
Exploring the Potential of Compounds Isolated from Laranthus micranthus for the Treatment of Benign Prostatic Hyperplasia: Comprehensive Studies on …
RU Ukpanukpong, AE Azubuike, EI Agwupuye… - Chemistry Africa, 2024 - Springer
Owing to the significant challenges encountered in the diagnosis, management, and
treatment of benign prostatic hyperplasia (BPH), which have emerged as essential clinical …
treatment of benign prostatic hyperplasia (BPH), which have emerged as essential clinical …
The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: A DFT and QTAIM study
In this study, the sensing capabilities of pristine and doped C 60 (RC 60) with elements of O,
Al, Ga, Br, Mg, V, Y and Zn toward methamphetamine (MAT) were studied using Density …
Al, Ga, Br, Mg, V, Y and Zn toward methamphetamine (MAT) were studied using Density …
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) …
Carbenes trapping on Aluminum-Magnesium surface implanted with Silicon, Germanium, Tin: Promising of semiconductors by molecular modeling approach
F Mollaamin, M Monajjemi - Applied Chemical Engineering, 2024 - ojs.as-pub.com
Al-Mg surface doped silicon, germanium and tin is theoretically studied using first-principles
density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ, 6-31+ G (d, p) level of …
density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ, 6-31+ G (d, p) level of …