A DFT study of superior adsorbate–surface bonding at Pt-WSe2 vertically aligned heterostructures upon NO2, SO2, CO2, and H2 interactions
A Kushwaha, N Goel - Scientific Reports, 2024 - nature.com
This study investigates the potential of platinum (Pt) decorated single-layer WSe2 (Pt-WSe2)
monolayers as high-performance gas sensors for NO2, CO2, SO2, and H2 using first …
monolayers as high-performance gas sensors for NO2, CO2, SO2, and H2 using first …
Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M= As and Sb): First-principles calculations
Here, first-principles calculations have been employed to make a comparative study on
structural, mechanical, electronic, and optical properties of new Ca 3 MF 3 (M= As and Sb) …
structural, mechanical, electronic, and optical properties of new Ca 3 MF 3 (M= As and Sb) …
Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics–An overview
Exploring diverse nanocarriers in targeted drug delivery research is vital for optimizing
therapeutic efficacy and minimizing adverse effects, thus improving treatment outcomes …
therapeutic efficacy and minimizing adverse effects, thus improving treatment outcomes …
The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study
NA Kahi, S Rezaei - Molecular Simulation, 2024 - Taylor & Francis
In this work, we have investigated the possibility of adsorption and removal of both metallic
aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom …
aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom …
High capacity CO₂ capture by α-BeH₂ nanosheet through charge modulation: A first-principles study
A Naderizadeh, H Kahnouji, R Rahimi… - Materials Science in …, 2025 - Elsevier
The increasing concern regarding elevated atmospheric CO₂ levels and their
environmental impact is driving the development of advanced materials and technologies for …
environmental impact is driving the development of advanced materials and technologies for …
In Silico Detection and Conveyance Feasibility of Antifungal Prodrug Flucytosine on the Surface of Pristine and Germanium‐Doped SiC Nanosheet
The work describes a novel sensing and transportation feasibility of the well‐established
antifungal drug Flucytosine (5‐FC) using a 2D Silicon carbide (SiC) and Germanium‐doped …
antifungal drug Flucytosine (5‐FC) using a 2D Silicon carbide (SiC) and Germanium‐doped …